Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10152. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCof TSoptafterfeeze_pm6_test2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.0234 -0.70325 -0.70251 C -2.02349 0.70309 -0.70256 C -1.09427 1.35484 0.10099 C -0.70313 0.77055 1.43441 C -0.7031 -0.77042 1.43447 C -1.09409 -1.35482 0.10108 H -2.61804 -1.2484 -1.4286 H -2.61819 1.24812 -1.42867 H -0.93497 2.4287 0.00811 H -0.93458 -2.42865 0.0082 H -1.42179 -1.14217 2.19452 H 0.2883 -1.16025 1.7413 H -1.42173 1.14234 2.19452 H 0.28829 1.16043 1.74109 C 2.36138 0.00009 0.35903 C 0.6282 0.70034 -0.9963 C 0.62824 -0.70049 -0.99617 H 2.21856 0.00019 1.44727 H 0.36792 1.41642 -1.75244 H 0.36795 -1.41674 -1.75213 H 3.40329 0.00009 0.01198 O 1.69728 1.16505 -0.19885 O 1.69734 -1.165 -0.19862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023404 -0.703247 -0.702514 2 6 0 -2.023486 0.703087 -0.702556 3 6 0 -1.094268 1.354840 0.100994 4 6 0 -0.703131 0.770548 1.434405 5 6 0 -0.703100 -0.770419 1.434470 6 6 0 -1.094093 -1.354824 0.101075 7 1 0 -2.618037 -1.248403 -1.428597 8 1 0 -2.618188 1.248123 -1.428673 9 1 0 -0.934970 2.428701 0.008106 10 1 0 -0.934582 -2.428653 0.008197 11 1 0 -1.421785 -1.142166 2.194524 12 1 0 0.288297 -1.160249 1.741300 13 1 0 -1.421726 1.142344 2.194515 14 1 0 0.288293 1.160428 1.741090 15 6 0 2.361379 0.000090 0.359034 16 6 0 0.628204 0.700341 -0.996304 17 6 0 0.628235 -0.700493 -0.996169 18 1 0 2.218555 0.000194 1.447268 19 1 0 0.367921 1.416415 -1.752437 20 1 0 0.367953 -1.416743 -1.752129 21 1 0 3.403290 0.000087 0.011980 22 8 0 1.697279 1.165052 -0.198845 23 8 0 1.697341 -1.165004 -0.198623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406334 0.000000 3 C 2.396798 1.390655 0.000000 4 C 2.912321 2.512865 1.507438 0.000000 5 C 2.512850 2.912305 2.539271 1.540967 0.000000 6 C 1.390657 2.396788 2.709664 2.539257 1.507431 7 H 1.085348 2.165396 3.382070 3.992469 3.477442 8 H 2.165391 1.085348 2.161851 3.477461 3.992451 9 H 3.390983 2.160475 1.089579 2.199443 3.510363 10 H 2.160479 3.390970 3.787998 3.510346 2.199450 11 H 2.991225 3.487130 3.274931 2.180073 1.110129 12 H 3.394855 3.845620 3.305717 2.192052 1.108594 13 H 3.487262 2.991335 2.129604 1.110125 2.180081 14 H 3.845573 3.394833 2.153877 1.108595 2.192042 15 C 4.565949 4.565985 3.720676 3.337851 3.337855 16 C 3.014531 2.667912 2.144608 2.772315 3.137542 17 C 2.667851 3.014609 2.897443 3.137545 2.772246 18 H 4.807349 4.807360 3.823914 3.021566 3.021602 19 H 3.363590 2.707381 2.361566 3.423486 4.010699 20 H 2.707278 3.363668 3.640581 4.010668 3.423347 21 H 5.518531 5.518575 4.698011 4.413570 4.413570 22 O 4.193770 3.783018 2.814011 2.930035 3.489353 23 O 3.782997 4.193837 3.772594 3.489328 2.929984 6 7 8 9 10 6 C 0.000000 7 H 2.161857 0.000000 8 H 3.382060 2.496526 0.000000 9 H 3.788011 4.291611 2.508251 0.000000 10 H 1.089577 2.508264 4.291597 4.857354 0.000000 11 H 2.129585 3.816977 4.502490 4.215270 2.583107 12 H 2.153880 4.301488 4.929162 4.169041 2.471422 13 H 3.275009 4.502641 3.817093 2.583027 4.215367 14 H 3.305621 4.929111 4.301479 2.471462 4.168914 15 C 3.720567 5.435894 5.435952 4.109406 4.109165 16 C 2.897283 3.810848 3.320553 2.537633 3.638946 17 C 2.144413 3.320464 3.810961 3.639235 2.537259 18 H 3.823865 5.763872 5.763892 4.232441 4.232316 19 H 3.640434 4.015230 3.008321 2.412832 4.425030 20 H 2.361308 3.008180 4.015367 4.425322 2.412324 21 H 4.697891 6.315882 6.315954 4.971788 4.971511 22 O 3.772464 5.094998 4.488054 2.927178 4.459179 23 O 2.813886 4.488015 5.095095 4.459430 2.926876 11 12 13 14 15 11 H 0.000000 12 H 1.769214 0.000000 13 H 2.284510 2.903707 0.000000 14 H 2.903775 2.320677 1.769205 0.000000 15 C 4.357304 2.748584 4.357249 2.748481 0.000000 16 C 4.216476 3.327433 3.818233 2.796524 2.308937 17 C 3.818138 2.796546 4.216498 3.327337 2.308935 18 H 3.887860 2.271339 3.887741 2.271208 1.097566 19 H 5.032682 4.341859 4.342394 3.503798 3.230814 20 H 4.342191 3.503738 5.032681 4.341743 3.230816 21 H 5.417526 3.747013 5.417471 3.746921 1.098192 22 O 4.558512 3.340122 3.931524 2.397626 1.452375 23 O 3.931491 2.397651 4.558458 3.339991 1.452368 16 17 18 19 20 16 C 0.000000 17 C 1.400834 0.000000 18 H 2.998411 2.998410 0.000000 19 H 1.073427 2.262964 3.958363 0.000000 20 H 2.262973 1.073423 3.958356 2.833158 0.000000 21 H 3.034484 3.034486 1.861088 3.785844 3.785863 22 O 1.412380 2.293216 2.082861 2.060103 3.293245 23 O 2.293221 1.412387 2.082860 3.293238 2.060103 21 22 23 21 H 0.000000 22 O 2.076551 0.000000 23 O 2.076548 2.330056 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000358 1.0978115 1.0231855 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3653562448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.543300501386E-02 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.66D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47427 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201398 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201356 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080804 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258252 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.258256 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080783 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857864 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857868 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870178 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870178 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862203 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857451 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862205 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791315 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993096 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993105 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876213 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823248 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823247 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871852 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425833 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425842 Mulliken charges: 1 1 C -0.201398 2 C -0.201356 3 C -0.080804 4 C -0.258252 5 C -0.258256 6 C -0.080783 7 H 0.142136 8 H 0.142132 9 H 0.129822 10 H 0.129822 11 H 0.137797 12 H 0.142549 13 H 0.137795 14 H 0.142548 15 C 0.208685 16 C 0.006904 17 C 0.006895 18 H 0.123787 19 H 0.176752 20 H 0.176753 21 H 0.128148 22 O -0.425833 23 O -0.425842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059262 2 C -0.059224 3 C 0.049018 4 C 0.022091 5 C 0.022090 6 C 0.049039 15 C 0.460620 16 C 0.183656 17 C 0.183648 22 O -0.425833 23 O -0.425842 APT charges: 1 1 C -0.201398 2 C -0.201356 3 C -0.080804 4 C -0.258252 5 C -0.258256 6 C -0.080783 7 H 0.142136 8 H 0.142132 9 H 0.129822 10 H 0.129822 11 H 0.137797 12 H 0.142549 13 H 0.137795 14 H 0.142548 15 C 0.208685 16 C 0.006904 17 C 0.006895 18 H 0.123787 19 H 0.176752 20 H 0.176753 21 H 0.128148 22 O -0.425833 23 O -0.425842 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059262 2 C -0.059224 3 C 0.049018 4 C 0.022091 5 C 0.022090 6 C 0.049039 15 C 0.460620 16 C 0.183656 17 C 0.183648 22 O -0.425833 23 O -0.425842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0681 Y= 0.0000 Z= 0.2346 Tot= 0.2443 N-N= 3.833653562448D+02 E-N=-6.904645228331D+02 KE=-3.754908549145D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.508 0.001 83.842 10.171 -0.001 46.267 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001284 -0.000009134 0.000004186 2 6 0.000003453 0.000012179 0.000007418 3 6 -0.000017751 -0.000006569 0.000006392 4 6 0.000002771 0.000001411 -0.000005385 5 6 -0.000002105 0.000001362 0.000001303 6 6 -0.000010649 -0.000000652 0.000002190 7 1 0.000001152 0.000000204 -0.000000668 8 1 0.000000807 0.000000249 -0.000001120 9 1 0.000003092 -0.000002662 -0.000002410 10 1 -0.000005528 -0.000002874 0.000004250 11 1 0.000000275 -0.000000233 0.000000068 12 1 -0.000000171 0.000000331 0.000001110 13 1 -0.000001305 -0.000000340 -0.000000784 14 1 -0.000000126 0.000000924 0.000001088 15 6 0.000000666 0.000002046 0.000001197 16 6 0.000016119 0.000007344 -0.000009608 17 6 0.000009243 -0.000002136 -0.000005833 18 1 -0.000000295 -0.000000080 -0.000000303 19 1 -0.000003002 0.000000319 0.000004619 20 1 0.000004493 -0.000000109 -0.000005003 21 1 -0.000000074 -0.000000091 0.000000311 22 8 -0.000000018 -0.000001115 -0.000001233 23 8 0.000000235 -0.000000375 -0.000001785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017751 RMS 0.000004800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2578 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040815 -0.708939 -0.680403 2 6 0 -2.040898 0.708781 -0.680445 3 6 0 -1.130471 1.358590 0.126945 4 6 0 -0.722218 0.770429 1.453029 5 6 0 -0.722187 -0.770298 1.453094 6 6 0 -1.130299 -1.358574 0.127028 7 1 0 -2.629726 -1.245742 -1.417442 8 1 0 -2.629878 1.245464 -1.417516 9 1 0 -0.954970 2.429589 0.028824 10 1 0 -0.954575 -2.429536 0.028911 11 1 0 -1.439118 -1.141348 2.216167 12 1 0 0.269430 -1.160753 1.757020 13 1 0 -1.439059 1.141527 2.216157 14 1 0 0.269426 1.160933 1.756810 15 6 0 2.342827 0.000091 0.379095 16 6 0 0.622329 0.693158 -0.986816 17 6 0 0.622363 -0.693310 -0.986684 18 1 0 2.199326 0.000194 1.467166 19 1 0 0.332388 1.423172 -1.718319 20 1 0 0.332417 -1.423498 -1.718005 21 1 0 3.384701 0.000088 0.032093 22 8 0 1.677927 1.165400 -0.178770 23 8 0 1.677989 -1.165350 -0.178548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417719 0.000000 3 C 2.399002 1.379495 0.000000 4 C 2.911831 2.508870 1.507018 0.000000 5 C 2.508855 2.911814 2.541167 1.540727 0.000000 6 C 1.379496 2.398991 2.717163 2.541153 1.507009 7 H 1.085449 2.170263 3.378674 3.992885 3.479185 8 H 2.170258 1.085449 2.155546 3.479203 3.992867 9 H 3.395942 2.154874 1.089710 2.198942 3.510272 10 H 2.154878 3.395926 3.793474 3.510253 2.198948 11 H 2.989839 3.489337 3.272582 2.179728 1.110832 12 H 3.388569 3.843697 3.311186 2.192086 1.108210 13 H 3.489469 2.989947 2.123004 1.110828 2.179736 14 H 3.843649 3.388546 2.157600 1.108212 2.192075 15 C 4.565258 4.565294 3.738034 3.337852 3.337856 16 C 3.025244 2.680836 2.180728 2.786866 3.146838 17 C 2.680778 3.025326 2.919399 3.146844 2.786801 18 H 4.805593 4.805603 3.837835 3.021404 3.021439 19 H 3.354885 2.687009 2.355658 3.405248 3.997662 20 H 2.686902 3.354961 3.644708 3.997627 3.405103 21 H 5.517843 5.517887 4.716069 4.413533 4.413533 22 O 4.194499 3.780190 2.831587 2.929072 3.488618 23 O 3.780168 4.194566 3.788277 3.488592 2.929021 6 7 8 9 10 6 C 0.000000 7 H 2.155551 0.000000 8 H 3.378663 2.491206 0.000000 9 H 3.793489 4.290052 2.509854 0.000000 10 H 1.089709 2.509867 4.290037 4.859125 0.000000 11 H 2.122984 3.825122 4.507597 4.215502 2.584241 12 H 2.157602 4.299946 4.926819 4.168498 2.468676 13 H 3.272659 4.507747 3.825236 2.584158 4.215597 14 H 3.311092 4.926768 4.299936 2.468718 4.168367 15 C 3.737929 5.431936 5.431994 4.111035 4.110788 16 C 2.919239 3.810595 3.326769 2.556284 3.642738 17 C 2.180539 3.326682 3.810713 3.643039 2.555904 18 H 3.837789 5.761342 5.761362 4.233245 4.233115 19 H 3.644566 3.998468 2.982797 2.392210 4.421814 20 H 2.355398 2.982654 3.998605 4.422109 2.391689 21 H 4.715952 6.310830 6.310902 4.973452 4.973168 22 O 3.788150 5.089576 4.483088 2.928039 4.460578 23 O 2.831464 4.483049 5.089674 4.460836 2.927729 11 12 13 14 15 11 H 0.000000 12 H 1.769274 0.000000 13 H 2.282875 2.903487 0.000000 14 H 2.903554 2.321686 1.769265 0.000000 15 C 4.356699 2.746854 4.356643 2.746752 0.000000 16 C 4.227774 3.330189 3.835283 2.805501 2.303512 17 C 3.835192 2.805525 4.227798 3.330096 2.303509 18 H 3.886180 2.270752 3.886062 2.270622 1.097493 19 H 5.019479 4.331121 4.324054 3.485578 3.235146 20 H 4.323847 3.485512 5.019473 4.331003 3.235148 21 H 5.416852 3.745375 5.416797 3.745284 1.098140 22 O 4.557716 3.337983 3.930884 2.393818 1.453014 23 O 3.930851 2.393842 4.557662 3.337852 1.453007 16 17 18 19 20 16 C 0.000000 17 C 1.386468 0.000000 18 H 2.998190 2.998189 0.000000 19 H 1.073351 2.258068 3.956973 0.000000 20 H 2.258078 1.073347 3.956964 2.846670 0.000000 21 H 3.024768 3.024768 1.861330 3.795488 3.795508 22 O 1.410758 2.285113 2.082946 2.060857 3.298792 23 O 2.285119 1.410763 2.082945 3.298785 2.060857 21 22 23 21 H 0.000000 22 O 2.077377 0.000000 23 O 2.077374 2.330750 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8962838 1.0946097 1.0204544 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2025849659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.037069 0.000001 0.036927 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.643838700574E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=3.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.60D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 47 RMS=9.17D-08 Max=1.20D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566430 -0.002802814 0.001065126 2 6 0.000570983 0.002806337 0.001068287 3 6 -0.010255829 0.003159573 0.005039518 4 6 0.000097444 -0.000039908 -0.000517337 5 6 0.000092592 0.000042915 -0.000510543 6 6 -0.010250539 -0.003167418 0.005036308 7 1 0.000441023 0.000172094 -0.000420912 8 1 0.000440617 -0.000171564 -0.000421253 9 1 -0.000148065 0.000056645 0.000149751 10 1 -0.000156345 -0.000061904 0.000156194 11 1 0.000173163 0.000069683 0.000183352 12 1 0.000033135 -0.000033467 -0.000281323 13 1 0.000171568 -0.000070202 0.000182419 14 1 0.000033142 0.000034724 -0.000281339 15 6 0.000790268 0.000002255 0.000484777 16 6 0.009034587 -0.002858469 -0.007087689 17 6 0.009029743 0.002862573 -0.007085474 18 1 0.000029572 -0.000000082 0.000027568 19 1 -0.000748816 0.000110777 0.000970849 20 1 -0.000741471 -0.000110398 0.000961626 21 1 0.000051088 -0.000000080 0.000033728 22 8 0.000372763 0.000286198 0.000623482 23 8 0.000372948 -0.000287468 0.000622885 ------------------------------------------------------------------- Cartesian Forces: Max 0.010255829 RMS 0.002915447 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 = 0.000020129 at pt 18 Maximum DWI gradient std dev = 0.028872343 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 0.25763 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039685 -0.713561 -0.678474 2 6 0 -2.039765 0.713405 -0.678516 3 6 0 -1.146851 1.363255 0.134504 4 6 0 -0.722163 0.770376 1.452355 5 6 0 -0.722135 -0.770241 1.452426 6 6 0 -1.146678 -1.363252 0.134584 7 1 0 -2.622284 -1.243169 -1.425633 8 1 0 -2.622430 1.242897 -1.425709 9 1 0 -0.958576 2.431577 0.032036 10 1 0 -0.958304 -2.431566 0.032209 11 1 0 -1.435658 -1.140086 2.220180 12 1 0 0.270389 -1.161169 1.751775 13 1 0 -1.435614 1.140265 2.220154 14 1 0 0.270380 1.161366 1.751567 15 6 0 2.344076 0.000093 0.379828 16 6 0 0.636559 0.687892 -0.997675 17 6 0 0.636586 -0.688043 -0.997545 18 1 0 2.199943 0.000194 1.467729 19 1 0 0.318088 1.428847 -1.704651 20 1 0 0.318234 -1.429126 -1.704441 21 1 0 3.385862 0.000089 0.032744 22 8 0 1.678510 1.165773 -0.178017 23 8 0 1.678572 -1.165723 -0.177797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426966 0.000000 3 C 2.402343 1.371351 0.000000 4 C 2.911764 2.505980 1.506186 0.000000 5 C 2.505970 2.911747 2.543444 1.540617 0.000000 6 C 1.371358 2.402341 2.726507 2.543443 1.506189 7 H 1.085428 2.173866 3.377037 3.993450 3.481013 8 H 2.173863 1.085429 2.150834 3.481026 3.993433 9 H 3.400811 2.150807 1.089614 2.198360 3.510705 10 H 2.150813 3.400814 3.800880 3.510699 2.198361 11 H 2.991483 3.493253 3.271112 2.179104 1.111461 12 H 3.382737 3.841505 3.316150 2.192186 1.107944 13 H 3.493367 2.991570 2.117320 1.111461 2.179103 14 H 3.841464 3.382712 2.159674 1.107945 2.192185 15 C 4.565814 4.565848 3.755658 3.338483 3.338492 16 C 3.037802 2.695409 2.217769 2.802781 3.158354 17 C 2.695344 3.037876 2.944488 3.158353 2.802720 18 H 4.805214 4.805223 3.851812 3.021940 3.021978 19 H 3.346946 2.669135 2.352199 3.388568 3.985623 20 H 2.669161 3.347107 3.650423 3.985674 3.388555 21 H 5.518304 5.518346 4.734349 4.414126 4.414130 22 O 4.196108 3.778982 2.849444 2.928768 3.488495 23 O 3.778963 4.196173 3.804770 3.488467 2.928724 6 7 8 9 10 6 C 0.000000 7 H 2.150840 0.000000 8 H 3.377036 2.486066 0.000000 9 H 3.800871 4.289112 2.511253 0.000000 10 H 1.089615 2.511259 4.289117 4.863143 0.000000 11 H 2.117315 3.835449 4.514371 4.215727 2.585151 12 H 2.159681 4.297698 4.923854 4.168415 2.465868 13 H 3.271189 4.514499 3.835541 2.585133 4.215792 14 H 3.316079 4.923809 4.297683 2.465878 4.168335 15 C 3.755558 5.428638 5.428693 4.115893 4.115764 16 C 2.944340 3.812113 3.333505 2.577828 3.651749 17 C 2.217578 3.333415 3.812222 3.651932 2.577584 18 H 3.851770 5.759459 5.759477 4.236635 4.236591 19 H 3.650225 3.982877 2.959567 2.377271 4.421386 20 H 2.352089 2.959554 3.983077 4.421608 2.377055 21 H 4.734236 6.306375 6.306444 4.978581 4.978426 22 O 3.804651 5.084916 4.478925 2.932678 4.465180 23 O 2.849322 4.478890 5.085012 4.465326 2.932504 11 12 13 14 15 11 H 0.000000 12 H 1.769306 0.000000 13 H 2.280350 2.902830 0.000000 14 H 2.902902 2.322534 1.769303 0.000000 15 C 4.355834 2.744257 4.355783 2.744164 0.000000 16 C 4.241483 3.333555 3.853955 2.813645 2.299173 17 C 3.853867 2.813665 4.241498 3.333472 2.299176 18 H 3.883815 2.269940 3.883707 2.269824 1.097407 19 H 5.007928 4.319415 4.308462 3.466881 3.238984 20 H 4.308402 3.466919 5.008013 4.319367 3.238963 21 H 5.415895 3.742961 5.415846 3.742879 1.098083 22 O 4.557014 3.334901 3.930603 2.388754 1.453609 23 O 3.930569 2.388775 4.556961 3.334784 1.453604 16 17 18 19 20 16 C 0.000000 17 C 1.375935 0.000000 18 H 2.999219 2.999222 0.000000 19 H 1.072499 2.254477 3.955556 0.000000 20 H 2.254466 1.072499 3.955559 2.857974 0.000000 21 H 3.015543 3.015550 1.861607 3.804094 3.804052 22 O 1.409209 2.279005 2.083014 2.061690 3.303607 23 O 2.279008 1.409220 2.083013 3.303633 2.061685 21 22 23 21 H 0.000000 22 O 2.078049 0.000000 23 O 2.078048 2.331495 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8911393 1.0906872 1.0170969 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9623448708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000119 0.000000 0.000183 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.888357732219E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000609439 -0.003795447 0.001497267 2 6 0.000608833 0.003795346 0.001496280 3 6 -0.015965022 0.005022814 0.008030324 4 6 -0.000124291 -0.000016722 -0.000601785 5 6 -0.000124166 0.000017910 -0.000601361 6 6 -0.015970260 -0.005025544 0.008032888 7 1 0.000636175 0.000238597 -0.000659711 8 1 0.000636364 -0.000238443 -0.000659687 9 1 -0.000410718 0.000189819 0.000337924 10 1 -0.000411885 -0.000190734 0.000338643 11 1 0.000336828 0.000125741 0.000385621 12 1 0.000076253 -0.000038254 -0.000502091 13 1 0.000336655 -0.000125671 0.000385304 14 1 0.000076076 0.000038453 -0.000501970 15 6 0.001361041 0.000000377 0.000799341 16 6 0.014173154 -0.004023375 -0.011230419 17 6 0.014175520 0.004024702 -0.011232376 18 1 0.000061020 -0.000000033 0.000048598 19 1 -0.001040854 0.000272161 0.001237758 20 1 -0.001040307 -0.000272980 0.001234940 21 1 0.000100789 0.000000075 0.000057980 22 8 0.000949889 0.000489707 0.001053751 23 8 0.000949469 -0.000488499 0.001052780 ------------------------------------------------------------------- Cartesian Forces: Max 0.015970260 RMS 0.004547027 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 = 0.000016884 at pt 45 Maximum DWI gradient std dev = 0.018682380 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 0.51523 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039121 -0.717301 -0.676964 2 6 0 -2.039202 0.717145 -0.677006 3 6 0 -1.163032 1.368287 0.142597 4 6 0 -0.722429 0.770376 1.451867 5 6 0 -0.722402 -0.770241 1.451938 6 6 0 -1.162864 -1.368286 0.142681 7 1 0 -2.615105 -1.240623 -1.433676 8 1 0 -2.615250 1.240352 -1.433751 9 1 0 -0.964707 2.434361 0.036708 10 1 0 -0.964443 -2.434354 0.036886 11 1 0 -1.431257 -1.138556 2.225526 12 1 0 0.271547 -1.161514 1.745427 13 1 0 -1.431216 1.138736 2.225496 14 1 0 0.271536 1.161712 1.745220 15 6 0 2.345506 0.000093 0.380646 16 6 0 0.650947 0.683785 -1.009013 17 6 0 0.650977 -0.683936 -1.008886 18 1 0 2.200763 0.000194 1.468370 19 1 0 0.305876 1.433783 -1.692449 20 1 0 0.306028 -1.434060 -1.692251 21 1 0 3.387216 0.000090 0.033478 22 8 0 1.679381 1.166154 -0.177192 23 8 0 1.679443 -1.166103 -0.176972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434445 0.000000 3 C 2.406011 1.365068 0.000000 4 C 2.911834 2.503762 1.505262 0.000000 5 C 2.503752 2.911817 2.545943 1.540616 0.000000 6 C 1.365073 2.406008 2.736572 2.545943 1.505264 7 H 1.085466 2.176480 3.376324 3.994082 3.482865 8 H 2.176478 1.085468 2.147133 3.482877 3.994065 9 H 3.405387 2.147733 1.089523 2.197776 3.511560 10 H 2.147740 3.405391 3.809289 3.511557 2.197778 11 H 2.995229 3.498273 3.270290 2.178304 1.112012 12 H 3.377053 3.838893 3.320688 2.192342 1.107775 13 H 3.498384 2.995314 2.112601 1.112011 2.178302 14 H 3.838853 3.377030 2.160800 1.107776 2.192342 15 C 4.567072 4.567106 3.773388 3.339622 3.339631 16 C 3.051191 2.710765 2.255054 2.819502 3.171207 17 C 2.710703 3.051267 2.971222 3.171210 2.819445 18 H 4.805608 4.805618 3.865807 3.022996 3.023033 19 H 3.340267 2.654070 2.351462 3.374054 3.975203 20 H 2.654105 3.340435 3.657588 3.975266 3.374055 21 H 5.519467 5.519508 4.752749 4.415241 4.415246 22 O 4.198146 3.778794 2.867479 2.929022 3.488875 23 O 3.778773 4.198211 3.821638 3.488848 2.928978 6 7 8 9 10 6 C 0.000000 7 H 2.147138 0.000000 8 H 3.376322 2.480975 0.000000 9 H 3.809280 4.288513 2.512409 0.000000 10 H 1.089525 2.512415 4.288520 4.868714 0.000000 11 H 2.112594 3.847293 4.522317 4.215961 2.585952 12 H 2.160807 4.294847 4.920338 4.168735 2.463109 13 H 3.270365 4.522442 3.847382 2.585936 4.216024 14 H 3.320621 4.920293 4.294831 2.463117 4.168661 15 C 3.773294 5.425754 5.425807 4.123283 4.123162 16 C 2.971078 3.814549 3.340392 2.601612 3.664175 17 C 2.254874 3.340305 3.814660 3.664351 2.601381 18 H 3.865770 5.757958 5.757976 4.242054 4.242015 19 H 3.657388 3.968821 2.938932 2.367598 4.423437 20 H 2.351371 2.938928 3.969027 4.423657 2.367403 21 H 4.752642 6.302362 6.302430 4.986474 4.986328 22 O 3.821526 5.080742 4.475300 2.940289 4.472057 23 O 2.867362 4.475265 5.080837 4.472195 2.940123 11 12 13 14 15 11 H 0.000000 12 H 1.769340 0.000000 13 H 2.277292 2.901899 0.000000 14 H 2.901970 2.323225 1.769338 0.000000 15 C 4.354772 2.741033 4.354722 2.740943 0.000000 16 C 4.256612 3.337066 3.873555 2.821022 2.295673 17 C 3.873473 2.821044 4.256628 3.336988 2.295675 18 H 3.880929 2.268964 3.880823 2.268851 1.097312 19 H 4.998508 4.307636 4.295909 3.448589 3.242419 20 H 4.295865 3.448637 4.998603 4.307601 3.242401 21 H 5.414728 3.739985 5.414679 3.739905 1.098038 22 O 4.556404 3.331141 3.930582 2.382796 1.454168 23 O 3.930548 2.382815 4.556351 3.331028 1.454164 16 17 18 19 20 16 C 0.000000 17 C 1.367721 0.000000 18 H 3.001109 3.001111 0.000000 19 H 1.071753 2.251907 3.954308 0.000000 20 H 2.251900 1.071757 3.954318 2.867843 0.000000 21 H 3.006891 3.006896 1.861877 3.811687 3.811646 22 O 1.407935 2.274239 2.083070 2.062558 3.307963 23 O 2.274243 1.407945 2.083069 3.307985 2.062556 21 22 23 21 H 0.000000 22 O 2.078651 0.000000 23 O 2.078650 2.332258 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852466 1.0862922 1.0133898 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6727291038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000105 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.120628982443E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.63D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.49D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.62D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176537 -0.003601308 0.001365174 2 6 0.000176648 0.003601448 0.001364529 3 6 -0.018428029 0.006094644 0.009778643 4 6 -0.000542768 0.000044032 -0.000436023 5 6 -0.000542604 -0.000043209 -0.000435511 6 6 -0.018433698 -0.006097793 0.009782111 7 1 0.000695942 0.000259635 -0.000747634 8 1 0.000696029 -0.000259507 -0.000747582 9 1 -0.000744875 0.000312081 0.000542737 10 1 -0.000745536 -0.000312304 0.000543168 11 1 0.000490297 0.000167858 0.000583554 12 1 0.000110705 -0.000029082 -0.000687497 13 1 0.000490083 -0.000167639 0.000583190 14 1 0.000110520 0.000029206 -0.000687334 15 6 0.001787128 0.000000490 0.001012747 16 6 0.016635008 -0.003580342 -0.013492003 17 6 0.016638333 0.003580176 -0.013495676 18 1 0.000091404 -0.000000050 0.000064646 19 1 -0.000994052 0.000300280 0.001202866 20 1 -0.000993581 -0.000300014 0.001202081 21 1 0.000140081 0.000000057 0.000076710 22 8 0.001593486 0.000576312 0.001314286 23 8 0.001592942 -0.000574973 0.001312817 ------------------------------------------------------------------- Cartesian Forces: Max 0.018433698 RMS 0.005307767 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 = 0.000011137 at pt 45 Maximum DWI gradient std dev = 0.010326801 at pt 47 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.77284 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039057 -0.720252 -0.675825 2 6 0 -2.039138 0.720096 -0.675868 3 6 0 -1.179007 1.373526 0.151085 4 6 0 -0.723059 0.770429 1.451616 5 6 0 -0.723031 -0.770293 1.451688 6 6 0 -1.178844 -1.373527 0.151171 7 1 0 -2.608344 -1.238191 -1.441379 8 1 0 -2.608489 1.237921 -1.441453 9 1 0 -0.973729 2.437960 0.042995 10 1 0 -0.973470 -2.437955 0.043176 11 1 0 -1.425829 -1.136847 2.232259 12 1 0 0.272899 -1.161708 1.737943 13 1 0 -1.425790 1.137029 2.232225 14 1 0 0.272886 1.161907 1.737737 15 6 0 2.347125 0.000093 0.381540 16 6 0 0.665407 0.680753 -1.020729 17 6 0 0.665439 -0.680904 -1.020606 18 1 0 2.201792 0.000193 1.469087 19 1 0 0.296274 1.437925 -1.682275 20 1 0 0.296429 -1.438200 -1.682082 21 1 0 3.388796 0.000090 0.034330 22 8 0 1.680575 1.166527 -0.176326 23 8 0 1.680636 -1.166475 -0.176107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440349 0.000000 3 C 2.409849 1.360384 0.000000 4 C 2.912042 2.502156 1.504325 0.000000 5 C 2.502146 2.912025 2.548616 1.540723 0.000000 6 C 1.360388 2.409846 2.747053 2.548617 1.504327 7 H 1.085551 2.178277 3.376390 3.994781 3.484705 8 H 2.178275 1.085552 2.144291 3.484715 3.994764 9 H 3.409682 2.145440 1.089423 2.197205 3.512856 10 H 2.145446 3.409686 3.818543 3.512853 2.197207 11 H 3.001092 3.504510 3.270196 2.177382 1.112465 12 H 3.371394 3.835777 3.324689 2.192504 1.107712 13 H 3.504618 3.001172 2.109023 1.112464 2.177381 14 H 3.835738 3.371371 2.161074 1.107713 2.192504 15 C 4.568972 4.569006 3.791178 3.341333 3.341342 16 C 3.065273 2.726727 2.292367 2.836965 3.185301 17 C 2.726668 3.065352 2.999254 3.185307 2.836913 18 H 4.806712 4.806722 3.879816 3.024619 3.024655 19 H 3.335332 2.642401 2.354105 3.362420 3.966981 20 H 2.642442 3.335503 3.666499 3.967047 3.362427 21 H 5.521304 5.521345 4.771245 4.416953 4.416958 22 O 4.200606 3.779564 2.885698 2.929939 3.489846 23 O 3.779543 4.200670 3.838778 3.489818 2.929896 6 7 8 9 10 6 C 0.000000 7 H 2.144295 0.000000 8 H 3.376388 2.476112 0.000000 9 H 3.818535 4.288288 2.513188 0.000000 10 H 1.089425 2.513195 4.288295 4.875914 0.000000 11 H 2.109015 3.860599 4.531487 4.216221 2.586425 12 H 2.161081 4.291328 4.916215 4.169477 2.460584 13 H 3.270270 4.531608 3.860682 2.586409 4.216283 14 H 3.324626 4.916171 4.291311 2.460592 4.169406 15 C 3.791090 5.423380 5.423433 4.133506 4.133390 16 C 2.999114 3.817949 3.347512 2.627936 3.680238 17 C 2.292198 3.347428 3.818063 3.680412 2.627714 18 H 3.879782 5.756892 5.756910 4.249750 4.249714 19 H 3.666301 3.956821 2.921582 2.364220 4.428529 20 H 2.354025 2.921583 3.957028 4.428748 2.364037 21 H 4.771144 6.298948 6.299014 4.997490 4.997350 22 O 3.838672 5.077189 4.472327 2.951266 4.481565 23 O 2.885586 4.472293 5.077284 4.481697 2.951105 11 12 13 14 15 11 H 0.000000 12 H 1.769363 0.000000 13 H 2.273877 2.900699 0.000000 14 H 2.900769 2.323616 1.769361 0.000000 15 C 4.353501 2.737156 4.353452 2.737069 0.000000 16 C 4.273041 3.340509 3.893971 2.827494 2.292996 17 C 3.893895 2.827516 4.273059 3.340435 2.292997 18 H 3.877490 2.267802 3.877386 2.267693 1.097214 19 H 4.991860 4.296106 4.287115 3.431212 3.245409 20 H 4.287080 3.431264 4.991959 4.296077 3.245394 21 H 5.413329 3.736426 5.413281 3.736350 1.098014 22 O 4.555937 3.326658 3.930838 2.375972 1.454672 23 O 3.930805 2.375990 4.555884 3.326548 1.454668 16 17 18 19 20 16 C 0.000000 17 C 1.361658 0.000000 18 H 3.003802 3.003805 0.000000 19 H 1.071079 2.250228 3.953372 0.000000 20 H 2.250221 1.071082 3.953385 2.876125 0.000000 21 H 2.998883 2.998886 1.862124 3.818088 3.818047 22 O 1.406968 2.270751 2.083119 2.063451 3.311762 23 O 2.270755 1.406976 2.083118 3.311782 2.063450 21 22 23 21 H 0.000000 22 O 2.079175 0.000000 23 O 2.079175 2.333002 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786945 1.0814361 1.0093643 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3350480798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.155433107596E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.81D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277182 -0.002985701 0.001091393 2 6 -0.000276775 0.002985845 0.001090794 3 6 -0.019082525 0.006440997 0.010519751 4 6 -0.001006854 0.000106494 -0.000140812 5 6 -0.001006743 -0.000105879 -0.000140184 6 6 -0.019088410 -0.006443821 0.010523579 7 1 0.000676096 0.000252732 -0.000740541 8 1 0.000676139 -0.000252614 -0.000740462 9 1 -0.001074789 0.000410217 0.000728368 10 1 -0.001075121 -0.000410344 0.000728602 11 1 0.000617013 0.000186155 0.000740026 12 1 0.000131673 -0.000010385 -0.000827627 13 1 0.000616801 -0.000185916 0.000739627 14 1 0.000131482 0.000010455 -0.000827450 15 6 0.002082474 0.000000524 0.001134325 16 6 0.017426578 -0.002739520 -0.014422218 17 6 0.017430492 0.002739260 -0.014426002 18 1 0.000115421 -0.000000060 0.000074995 19 1 -0.000772485 0.000268740 0.001000460 20 1 -0.000772425 -0.000268648 0.001000132 21 1 0.000170866 0.000000057 0.000094239 22 8 0.002179348 0.000568416 0.001400367 23 8 0.002178927 -0.000567004 0.001398640 ------------------------------------------------------------------- Cartesian Forces: Max 0.019088410 RMS 0.005551166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006715 at pt 34 Maximum DWI gradient std dev = 0.007205349 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.03047 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039365 -0.722558 -0.674966 2 6 0 -2.039445 0.722402 -0.675010 3 6 0 -1.194799 1.378777 0.159794 4 6 0 -0.724057 0.770526 1.451629 5 6 0 -0.724029 -0.770390 1.451701 6 6 0 -1.194642 -1.378781 0.159883 7 1 0 -2.602092 -1.235916 -1.448585 8 1 0 -2.602237 1.235648 -1.448658 9 1 0 -0.985689 2.442281 0.050872 10 1 0 -0.985432 -2.442277 0.051055 11 1 0 -1.419418 -1.135108 2.240217 12 1 0 0.274393 -1.161712 1.729392 13 1 0 -1.419381 1.135292 2.240179 14 1 0 0.274378 1.161911 1.729189 15 6 0 2.348924 0.000094 0.382495 16 6 0 0.679855 0.678555 -1.032676 17 6 0 0.679891 -0.678706 -1.032556 18 1 0 2.203002 0.000192 1.469865 19 1 0 0.289485 1.441283 -1.674392 20 1 0 0.289640 -1.441558 -1.674201 21 1 0 3.390612 0.000091 0.035341 22 8 0 1.682083 1.166865 -0.175465 23 8 0 1.682144 -1.166812 -0.175248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444960 0.000000 3 C 2.413654 1.356890 0.000000 4 C 2.912343 2.501031 1.503464 0.000000 5 C 2.501022 2.912327 2.551386 1.540917 0.000000 6 C 1.356893 2.413651 2.757557 2.551387 1.503466 7 H 1.085672 2.179450 3.376977 3.995506 3.486473 8 H 2.179448 1.085673 2.142074 3.486482 3.995489 9 H 3.413690 2.143663 1.089327 2.196665 3.514548 10 H 2.143668 3.413694 3.828330 3.514545 2.196667 11 H 3.008792 3.511884 3.270815 2.176429 1.112808 12 H 3.365602 3.832086 3.328100 2.192624 1.107742 13 H 3.511989 3.008868 2.106591 1.112808 2.176428 14 H 3.832048 3.365579 2.160674 1.107743 2.192625 15 C 4.571381 4.571414 3.808981 3.343624 3.343634 16 C 3.079810 2.743072 2.329512 2.855031 3.200385 17 C 2.743017 3.079891 3.028101 3.200393 2.854983 18 H 4.808362 4.808372 3.893820 3.026785 3.026820 19 H 3.332357 2.634288 2.360349 3.353981 3.961208 20 H 2.634330 3.332528 3.677143 3.961276 3.353991 21 H 5.523713 5.523753 4.789808 4.419269 4.419274 22 O 4.203403 3.781119 2.904093 2.931558 3.491419 23 O 3.781099 4.203465 3.856044 3.491391 2.931515 6 7 8 9 10 6 C 0.000000 7 H 2.142078 0.000000 8 H 3.376975 2.471564 0.000000 9 H 3.828323 4.288387 2.513520 0.000000 10 H 1.089328 2.513527 4.288394 4.884558 0.000000 11 H 2.106583 3.875067 4.541734 4.216523 2.586400 12 H 2.160681 4.287099 4.911450 4.170612 2.458419 13 H 3.270887 4.541852 3.875144 2.586383 4.216584 14 H 3.328041 4.911405 4.287081 2.458427 4.170543 15 C 3.808898 5.421543 5.421596 4.146552 4.146439 16 C 3.027964 3.822219 3.354925 2.656849 3.699628 17 C 2.329353 3.354844 3.822336 3.699801 2.656632 18 H 3.893790 5.756236 5.756253 4.259705 4.259670 19 H 3.676949 3.947101 2.907800 2.367404 4.436735 20 H 2.360274 2.907801 3.947309 4.436952 2.367225 21 H 4.789712 6.296209 6.296276 5.011640 5.011503 22 O 3.855945 5.074283 4.470027 2.965623 4.493646 23 O 2.903986 4.469993 5.074377 4.493775 2.965465 11 12 13 14 15 11 H 0.000000 12 H 1.769363 0.000000 13 H 2.270400 2.899311 0.000000 14 H 2.899378 2.323624 1.769361 0.000000 15 C 4.352035 2.732691 4.351986 2.732607 0.000000 16 C 4.290472 3.343651 3.914969 2.833010 2.291028 17 C 3.914900 2.833034 4.290492 3.343583 2.291028 18 H 3.873536 2.266475 3.873434 2.266370 1.097117 19 H 4.988217 4.285039 4.282257 3.415060 3.247937 20 H 4.282226 3.415112 4.988314 4.285014 3.247924 21 H 5.411704 3.732347 5.411656 3.732272 1.098012 22 O 4.555646 3.321497 3.931337 2.368410 1.455112 23 O 3.931305 2.368426 4.555593 3.321391 1.455109 16 17 18 19 20 16 C 0.000000 17 C 1.357260 0.000000 18 H 3.007136 3.007138 0.000000 19 H 1.070487 2.249160 3.952802 0.000000 20 H 2.249155 1.070489 3.952815 2.882841 0.000000 21 H 2.991517 2.991518 1.862330 3.823246 3.823207 22 O 1.406314 2.268287 2.083169 2.064319 3.314962 23 O 2.268291 1.406320 2.083168 3.314980 2.064319 21 22 23 21 H 0.000000 22 O 2.079633 0.000000 23 O 2.079633 2.333677 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716929 1.0761823 1.0050920 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9581183521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000073 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.190789467592E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.54D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.47D-08 Max=3.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.10D-09 Max=5.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000617175 -0.002322632 0.000825612 2 6 -0.000616556 0.002322797 0.000825045 3 6 -0.018769176 0.006271971 0.010584918 4 6 -0.001435489 0.000152326 0.000189432 5 6 -0.001435465 -0.000151877 0.000190213 6 6 -0.018774821 -0.006274485 0.010588723 7 1 0.000613148 0.000230465 -0.000680034 8 1 0.000613168 -0.000230354 -0.000679947 9 1 -0.001358284 0.000475163 0.000878424 10 1 -0.001358490 -0.000475253 0.000878584 11 1 0.000709621 0.000180772 0.000842265 12 1 0.000138575 0.000012407 -0.000922577 13 1 0.000709409 -0.000180524 0.000841840 14 1 0.000138385 -0.000012373 -0.000922394 15 6 0.002273253 0.000000524 0.001185009 16 6 0.017257575 -0.001950396 -0.014472839 17 6 0.017261406 0.001950002 -0.014476446 18 1 0.000130671 -0.000000063 0.000080117 19 1 -0.000489743 0.000214922 0.000732426 20 1 -0.000489866 -0.000214888 0.000732366 21 1 0.000194287 0.000000060 0.000111384 22 8 0.002652889 0.000488220 0.001334887 23 8 0.002652679 -0.000486785 0.001332992 ------------------------------------------------------------------- Cartesian Forces: Max 0.018774821 RMS 0.005497447 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 = 0.000004027 at pt 34 Maximum DWI gradient std dev = 0.005231052 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.28811 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039940 -0.724353 -0.674318 2 6 0 -2.040020 0.724198 -0.674362 3 6 0 -1.210436 1.383882 0.168598 4 6 0 -0.725417 0.770654 1.451912 5 6 0 -0.725389 -0.770517 1.451985 6 6 0 -1.210283 -1.383887 0.168691 7 1 0 -2.596426 -1.233831 -1.455185 8 1 0 -2.596570 1.233563 -1.455258 9 1 0 -1.000483 2.447190 0.060259 10 1 0 -1.000229 -2.447186 0.060444 11 1 0 -1.412124 -1.133485 2.249171 12 1 0 0.275959 -1.161502 1.719883 13 1 0 -1.412089 1.133672 2.249129 14 1 0 0.275942 1.161702 1.719681 15 6 0 2.350895 0.000094 0.383496 16 6 0 0.694245 0.676968 -1.044715 17 6 0 0.694284 -0.677120 -1.044597 18 1 0 2.204350 0.000192 1.470687 19 1 0 0.285509 1.443916 -1.668879 20 1 0 0.285662 -1.444192 -1.668688 21 1 0 3.392670 0.000091 0.036548 22 8 0 1.683891 1.167144 -0.174664 23 8 0 1.683952 -1.167091 -0.174448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448551 0.000000 3 C 2.417279 1.354243 0.000000 4 C 2.912709 2.500276 1.502726 0.000000 5 C 2.500268 2.912693 2.554171 1.541171 0.000000 6 C 1.354245 2.417276 2.767769 2.554173 1.502727 7 H 1.085816 2.180172 3.377878 3.996229 3.488134 8 H 2.180170 1.085817 2.140296 3.488142 3.996213 9 H 3.417420 2.142196 1.089239 2.196163 3.516563 10 H 2.142201 3.417423 3.838355 3.516561 2.196165 11 H 3.018001 3.520268 3.272094 2.175531 1.113040 12 H 3.359566 3.827797 3.330891 2.192667 1.107852 13 H 3.520369 3.018073 2.105202 1.113039 2.175530 14 H 3.827760 3.359543 2.159755 1.107853 2.192669 15 C 4.574191 4.574224 3.826765 3.346486 3.346496 16 C 3.094618 2.759637 2.366361 2.873563 3.216222 17 C 2.759586 3.094702 3.057373 3.216233 2.873520 18 H 4.810406 4.810415 3.907787 3.029438 3.029474 19 H 3.331405 2.629666 2.370185 3.348819 3.957957 20 H 2.629707 3.331575 3.689434 3.958025 3.348829 21 H 5.526609 5.526648 4.808420 4.422179 4.422184 22 O 4.206463 3.783307 2.922659 2.933892 3.493587 23 O 3.783286 4.206524 3.873322 3.493559 2.933850 6 7 8 9 10 6 C 0.000000 7 H 2.140299 0.000000 8 H 3.377876 2.467394 0.000000 9 H 3.838350 4.288766 2.513398 0.000000 10 H 1.089240 2.513405 4.288773 4.894376 0.000000 11 H 2.105194 3.890360 4.552870 4.216873 2.585729 12 H 2.159761 4.282159 4.906045 4.172088 2.456700 13 H 3.272164 4.552984 3.890431 2.585711 4.216932 14 H 3.330835 4.906001 4.282140 2.456710 4.172020 15 C 3.826687 5.420268 5.420320 4.162271 4.162160 16 C 3.057239 3.827291 3.362708 2.688263 3.721957 17 C 2.366213 3.362630 3.827410 3.722131 2.688052 18 H 3.907760 5.755952 5.755970 4.271775 4.271741 19 H 3.689245 3.939739 2.897630 2.377026 4.447961 20 H 2.370115 2.897631 3.939947 4.448177 2.376849 21 H 4.808330 6.294212 6.294278 5.028783 5.028648 22 O 3.873228 5.072034 4.468408 2.983215 4.508122 23 O 2.922557 4.468375 5.072127 4.508248 2.983060 11 12 13 14 15 11 H 0.000000 12 H 1.769338 0.000000 13 H 2.267157 2.897832 0.000000 14 H 2.897898 2.323204 1.769336 0.000000 15 C 4.350409 2.727746 4.350360 2.727664 0.000000 16 C 4.308622 3.346332 3.936321 2.837574 2.289636 17 C 3.936259 2.837599 4.308643 3.346268 2.289635 18 H 3.869127 2.265022 3.869028 2.264920 1.097023 19 H 4.987592 4.274576 4.281224 3.400305 3.250028 20 H 4.281196 3.400355 4.987687 4.274555 3.250016 21 H 5.409875 3.727842 5.409827 3.727771 1.098030 22 O 4.555566 3.315747 3.932046 2.360274 1.455487 23 O 3.932015 2.360289 4.555513 3.315643 1.455485 16 17 18 19 20 16 C 0.000000 17 C 1.354089 0.000000 18 H 3.010928 3.010931 0.000000 19 H 1.069979 2.248471 3.952615 0.000000 20 H 2.248467 1.069981 3.952629 2.888108 0.000000 21 H 2.984759 2.984758 1.862488 3.827213 3.827177 22 O 1.405937 2.266587 2.083227 2.065128 3.317563 23 O 2.266592 1.405942 2.083226 3.317578 2.065128 21 22 23 21 H 0.000000 22 O 2.080036 0.000000 23 O 2.080037 2.334235 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644369 1.0705926 1.0006334 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5508084086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000061 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.225334986719E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.55D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000831349 -0.001750874 0.000606980 2 6 -0.000830597 0.001751062 0.000606414 3 6 -0.017950126 0.005783643 0.010240105 4 6 -0.001791654 0.000175897 0.000498222 5 6 -0.001791709 -0.000175590 0.000499121 6 6 -0.017955300 -0.005785825 0.010243680 7 1 0.000529895 0.000200757 -0.000594499 8 1 0.000529905 -0.000200655 -0.000594422 9 1 -0.001575358 0.000506481 0.000987445 10 1 -0.001575526 -0.000506568 0.000987579 11 1 0.000766460 0.000157634 0.000891596 12 1 0.000132507 0.000034935 -0.000975999 13 1 0.000766250 -0.000157387 0.000891165 14 1 0.000132326 -0.000034928 -0.000975818 15 6 0.002382970 0.000000496 0.001183475 16 6 0.016561817 -0.001343144 -0.013962728 17 6 0.016565220 0.001342647 -0.013965960 18 1 0.000136424 -0.000000062 0.000080727 19 1 -0.000212664 0.000159466 0.000460915 20 1 -0.000212867 -0.000159461 0.000460991 21 1 0.000211330 0.000000065 0.000127923 22 8 0.003006008 0.000363201 0.001152543 23 8 0.003006040 -0.000361790 0.001150544 ------------------------------------------------------------------- Cartesian Forces: Max 0.017955300 RMS 0.005276570 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 = 0.000002424 at pt 34 Maximum DWI gradient std dev = 0.003937774 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.54577 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040705 -0.725753 -0.673831 2 6 0 -2.040784 0.725597 -0.673875 3 6 0 -1.225942 1.388724 0.177419 4 6 0 -0.727124 0.770797 1.452459 5 6 0 -0.727096 -0.770660 1.452533 6 6 0 -1.225793 -1.388731 0.177515 7 1 0 -2.591393 -1.231958 -1.461125 8 1 0 -2.591537 1.231692 -1.461197 9 1 0 -1.017902 2.452529 0.071037 10 1 0 -1.017649 -2.452526 0.071224 11 1 0 -1.404088 -1.132097 2.258873 12 1 0 0.277514 -1.161077 1.709549 13 1 0 -1.404054 1.132286 2.258826 14 1 0 0.277495 1.161277 1.709348 15 6 0 2.353031 0.000095 0.384528 16 6 0 0.708553 0.675820 -1.056724 17 6 0 0.708595 -0.675972 -1.056609 18 1 0 2.205775 0.000191 1.471533 19 1 0 0.284190 1.445915 -1.665666 20 1 0 0.284340 -1.446191 -1.665474 21 1 0 3.394976 0.000092 0.037982 22 8 0 1.685985 1.167346 -0.173975 23 8 0 1.686046 -1.167292 -0.173759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451350 0.000000 3 C 2.420635 1.352186 0.000000 4 C 2.913119 2.499809 1.502125 0.000000 5 C 2.499801 2.913104 2.556893 1.541457 0.000000 6 C 1.352187 2.420632 2.777455 2.556896 1.502126 7 H 1.085972 2.180586 3.378943 3.996937 3.489671 8 H 2.180585 1.085972 2.138825 3.489678 3.996921 9 H 3.420882 2.140906 1.089165 2.195700 3.518813 10 H 2.140910 3.420884 3.848358 3.518811 2.195702 11 H 3.028390 3.529507 3.273946 2.174762 1.113166 12 H 3.353229 3.822925 3.333060 2.192608 1.108027 13 H 3.529604 3.028458 2.104694 1.113165 2.174761 14 H 3.822888 3.353206 2.158440 1.108027 2.192610 15 C 4.577324 4.577356 3.844507 3.349898 3.349907 16 C 3.109571 2.776312 2.402834 2.892436 3.232609 17 C 2.776265 3.109657 3.086782 3.232622 2.892397 18 H 4.812709 4.812718 3.921662 3.032506 3.032541 19 H 3.332419 2.628309 2.383429 3.346826 3.957154 20 H 2.628349 3.332586 3.703234 3.957221 3.346835 21 H 5.529932 5.529971 4.827072 4.425656 4.425662 22 O 4.209739 3.786008 2.941395 2.936942 3.496334 23 O 3.785987 4.209799 3.890529 3.496307 2.936902 6 7 8 9 10 6 C 0.000000 7 H 2.138827 0.000000 8 H 3.378942 2.463650 0.000000 9 H 3.848355 4.289387 2.512870 0.000000 10 H 1.089166 2.512877 4.289394 4.905055 0.000000 11 H 2.104686 3.906156 4.564696 4.217263 2.584314 12 H 2.158445 4.276544 4.900043 4.173844 2.455482 13 H 3.274013 4.564807 3.906221 2.584293 4.217320 14 H 3.333006 4.900000 4.276524 2.455493 4.173778 15 C 3.844435 5.419569 5.419621 4.180419 4.180310 16 C 3.086650 3.833119 3.370933 2.721982 3.746810 17 C 2.402695 3.370857 3.833242 3.746984 2.721777 18 H 3.921639 5.755997 5.756014 4.285725 4.285691 19 H 3.703051 3.934694 2.890935 2.392666 4.461997 20 H 2.383361 2.890933 3.934902 4.462210 2.392489 21 H 4.826987 6.293003 6.293068 5.048666 5.048534 22 O 3.890441 5.070442 4.467469 3.003786 4.524736 23 O 2.941299 4.467435 5.070536 4.524860 3.003633 11 12 13 14 15 11 H 0.000000 12 H 1.769288 0.000000 13 H 2.264383 2.896359 0.000000 14 H 2.896422 2.322355 1.769286 0.000000 15 C 4.348675 2.722457 4.348625 2.722379 0.000000 16 C 4.327238 3.348469 3.957820 2.841238 2.288693 17 C 3.957764 2.841264 4.327261 3.348410 2.288692 18 H 3.864336 2.263490 3.864239 2.263392 1.096934 19 H 4.989833 4.264801 4.283709 3.387003 3.251737 20 H 4.283683 3.387050 4.989924 4.264781 3.251727 21 H 5.407885 3.723039 5.407837 3.722970 1.098063 22 O 4.555737 3.309533 3.932949 2.351763 1.455799 23 O 3.932921 2.351776 4.555683 3.309433 1.455797 16 17 18 19 20 16 C 0.000000 17 C 1.351791 0.000000 18 H 3.015000 3.015003 0.000000 19 H 1.069553 2.247993 3.952799 0.000000 20 H 2.247990 1.069554 3.952814 2.892106 0.000000 21 H 2.978565 2.978562 1.862597 3.830119 3.830085 22 O 1.405780 2.265426 2.083297 2.065859 3.319602 23 O 2.265431 1.405784 2.083296 3.319614 2.065860 21 22 23 21 H 0.000000 22 O 2.080398 0.000000 23 O 2.080399 2.334638 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570900 1.0647217 0.9960342 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1209623576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000055 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.258324645289E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000949019 -0.001299209 0.000433735 2 6 -0.000948199 0.001299414 0.000433147 3 6 -0.016878652 0.005129916 0.009672778 4 6 -0.002064669 0.000178890 0.000757855 5 6 -0.002064775 -0.000178697 0.000758821 6 6 -0.016883261 -0.005131763 0.009676020 7 1 0.000440862 0.000168591 -0.000502279 8 1 0.000440871 -0.000168501 -0.000502223 9 1 -0.001720845 0.000507756 0.001056315 10 1 -0.001721011 -0.000507852 0.001056443 11 1 0.000789898 0.000124937 0.000896619 12 1 0.000115655 0.000054226 -0.000993287 13 1 0.000789695 -0.000124699 0.000896202 14 1 0.000115490 -0.000054244 -0.000993116 15 6 0.002430689 0.000000453 0.001144612 16 6 0.015592917 -0.000913092 -0.013115492 17 6 0.015595733 0.000912531 -0.013118247 18 1 0.000133246 -0.000000060 0.000077773 19 1 0.000025829 0.000111807 0.000219928 20 1 0.000025603 -0.000111814 0.000220065 21 1 0.000223016 0.000000070 0.000143428 22 8 0.003255324 0.000221427 0.000891475 23 8 0.003255602 -0.000220089 0.000889427 ------------------------------------------------------------------- Cartesian Forces: Max 0.016883261 RMS 0.004966597 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 = 0.000001449 at pt 34 Maximum DWI gradient std dev = 0.003089175 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80344 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041611 -0.726847 -0.673472 2 6 0 -2.041690 0.726692 -0.673517 3 6 0 -1.241338 1.393225 0.186214 4 6 0 -0.729160 0.770942 1.453255 5 6 0 -0.729132 -0.770805 1.453330 6 6 0 -1.241193 -1.393234 0.186313 7 1 0 -2.587015 -1.230310 -1.466398 8 1 0 -2.587159 1.230045 -1.466469 9 1 0 -1.037662 2.458132 0.083064 10 1 0 -1.037411 -2.458130 0.083252 11 1 0 -1.395471 -1.131015 2.269086 12 1 0 0.278970 -1.160453 1.698543 13 1 0 -1.395440 1.131207 2.269034 14 1 0 0.278949 1.160652 1.698344 15 6 0 2.355326 0.000095 0.385576 16 6 0 0.722768 0.674979 -1.068605 17 6 0 0.722812 -0.675132 -1.068492 18 1 0 2.207212 0.000190 1.472380 19 1 0 0.285278 1.447386 -1.664574 20 1 0 0.285426 -1.447662 -1.664380 21 1 0 3.397530 0.000093 0.039673 22 8 0 1.688359 1.167462 -0.173443 23 8 0 1.688420 -1.167406 -0.173230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453539 0.000000 3 C 2.423676 1.350544 0.000000 4 C 2.913566 2.499570 1.501650 0.000000 5 C 2.499564 2.913552 2.559485 1.541748 0.000000 6 C 1.350545 2.423673 2.786459 2.559489 1.501651 7 H 1.086127 2.180802 3.380076 3.997626 3.491086 8 H 2.180801 1.086128 2.137574 3.491092 3.997610 9 H 3.424084 2.139713 1.089106 2.195269 3.521201 10 H 2.139717 3.424086 3.858125 3.521198 2.195271 11 H 3.039654 3.539433 3.276263 2.174165 1.113201 12 H 3.346575 3.817518 3.334628 2.192437 1.108253 13 H 3.539526 3.039717 2.104885 1.113200 2.174164 14 H 3.817481 3.346552 2.156826 1.108254 2.192439 15 C 4.580729 4.580760 3.862195 3.353833 3.353844 16 C 3.124586 2.793026 2.438886 2.911543 3.249379 17 C 2.792982 3.124673 3.116131 3.249394 2.911509 18 H 4.815160 4.815168 3.935386 3.035903 3.035937 19 H 3.335264 2.629900 2.399773 3.347764 3.958627 20 H 2.629938 3.335430 3.718380 3.958692 3.347772 21 H 5.533650 5.533688 4.845760 4.429673 4.429679 22 O 4.213207 3.789144 2.960312 2.940710 3.499648 23 O 3.789125 4.213266 3.907623 3.499620 2.940671 6 7 8 9 10 6 C 0.000000 7 H 2.137576 0.000000 8 H 3.380075 2.460355 0.000000 9 H 3.858122 4.290214 2.512010 0.000000 10 H 1.089106 2.512017 4.290220 4.916262 0.000000 11 H 2.104876 3.922177 4.577018 4.217665 2.582115 12 H 2.156832 4.270316 4.893513 4.175817 2.454789 13 H 3.276328 4.577124 3.922237 2.582093 4.217721 14 H 3.334577 4.893469 4.270296 2.454801 4.175753 15 C 3.862127 5.419450 5.419502 4.200693 4.200587 16 C 3.116002 3.839666 3.379647 2.757732 3.773775 17 C 2.438755 3.379572 3.839791 3.773949 2.757532 18 H 3.935365 5.756315 5.756333 4.301265 4.301232 19 H 3.718202 3.931845 2.887452 2.413714 4.478556 20 H 2.399707 2.887448 3.932052 4.478766 2.413537 21 H 4.845681 6.292609 6.292675 5.070973 5.070844 22 O 3.907540 5.069504 4.467201 3.027014 4.543196 23 O 2.960220 4.467168 5.069597 4.543318 3.026864 11 12 13 14 15 11 H 0.000000 12 H 1.769220 0.000000 13 H 2.262221 2.894963 0.000000 14 H 2.895024 2.321104 1.769218 0.000000 15 C 4.346895 2.716984 4.346846 2.716908 0.000000 16 C 4.346117 3.350055 3.979294 2.844092 2.288090 17 C 3.979244 2.844119 4.346140 3.350000 2.288088 18 H 3.859234 2.261937 3.859139 2.261842 1.096850 19 H 4.994672 4.255751 4.289296 3.375126 3.253131 20 H 4.289270 3.375171 4.994759 4.255732 3.253123 21 H 5.405789 3.718082 5.405741 3.718015 1.098107 22 O 4.556199 3.303013 3.934060 2.343090 1.456054 23 O 3.934033 2.343102 4.556146 3.302916 1.456052 16 17 18 19 20 16 C 0.000000 17 C 1.350111 0.000000 18 H 3.019191 3.019194 0.000000 19 H 1.069200 2.247628 3.953313 0.000000 20 H 2.247626 1.069202 3.953328 2.895048 0.000000 21 H 2.972895 2.972890 1.862662 3.832131 3.832099 22 O 1.405780 2.264629 2.083379 2.066510 3.321142 23 O 2.264633 1.405784 2.083377 3.321153 2.066510 21 22 23 21 H 0.000000 22 O 2.080730 0.000000 23 O 2.080731 2.334868 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8497790 1.0586138 0.9913256 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6748988870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000054 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.289368217894E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.53D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.83D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001003243 -0.000956872 0.000296841 2 6 -0.001002408 0.000957091 0.000296226 3 6 -0.015698095 0.004417729 0.009001864 4 6 -0.002258309 0.000166607 0.000959388 5 6 -0.002258440 -0.000166505 0.000960365 6 6 -0.015702122 -0.004419260 0.009004741 7 1 0.000355293 0.000137107 -0.000414352 8 1 0.000355309 -0.000137032 -0.000414324 9 1 -0.001798629 0.000484661 0.001088951 10 1 -0.001798807 -0.000484767 0.001089080 11 1 0.000784594 0.000090211 0.000868470 12 1 0.000090725 0.000068646 -0.000980593 13 1 0.000784404 -0.000089990 0.000868081 14 1 0.000090578 -0.000068682 -0.000980437 15 6 0.002431259 0.000000402 0.001079871 16 6 0.014496732 -0.000619681 -0.012086027 17 6 0.014498938 0.000619103 -0.012088279 18 1 0.000122536 -0.000000056 0.000072104 19 1 0.000213954 0.000074914 0.000024436 20 1 0.000213733 -0.000074923 0.000024593 21 1 0.000230248 0.000000075 0.000157568 22 8 0.003425621 0.000086195 0.000586739 23 8 0.003426127 -0.000084973 0.000584696 ------------------------------------------------------------------- Cartesian Forces: Max 0.015702122 RMS 0.004615212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002566429 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06111 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.042629 -0.727706 -0.673222 2 6 0 -2.042707 0.727551 -0.673268 3 6 0 -1.256646 1.397340 0.194966 4 6 0 -0.731510 0.771079 1.454283 5 6 0 -0.731483 -0.770942 1.454359 6 6 0 -1.256505 -1.397351 0.195067 7 1 0 -2.583281 -1.228892 -1.471034 8 1 0 -2.583424 1.228627 -1.471104 9 1 0 -1.059446 2.463835 0.096180 10 1 0 -1.059197 -2.463835 0.096369 11 1 0 -1.386447 -1.130264 2.279607 12 1 0 0.280239 -1.159656 1.687025 13 1 0 -1.386418 1.130458 2.279551 14 1 0 0.280216 1.159855 1.686829 15 6 0 2.357773 0.000095 0.386629 16 6 0 0.736886 0.674356 -1.080283 17 6 0 0.736932 -0.674509 -1.080173 18 1 0 2.208589 0.000190 1.473209 19 1 0 0.288487 1.448438 -1.665358 20 1 0 0.288632 -1.448714 -1.665163 21 1 0 3.400338 0.000094 0.041650 22 8 0 1.691016 1.167491 -0.173112 23 8 0 1.691077 -1.167434 -0.172900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455257 0.000000 3 C 2.426385 1.349200 0.000000 4 C 2.914046 2.499520 1.501283 0.000000 5 C 2.499515 2.914032 2.561896 1.542020 0.000000 6 C 1.349201 2.426382 2.794691 2.561900 1.501283 7 H 1.086276 2.180899 3.381214 3.998301 3.492391 8 H 2.180898 1.086276 2.136492 3.492396 3.998287 9 H 3.427035 2.138582 1.089063 2.194860 3.523633 10 H 2.138586 3.427036 3.867477 3.523631 2.194862 11 H 3.051529 3.549877 3.278927 2.173754 1.113160 12 H 3.339620 3.811642 3.335639 2.192155 1.108519 13 H 3.549965 3.051588 2.105602 1.113159 2.173753 14 H 3.811605 3.339598 2.154994 1.108519 2.192157 15 C 4.584377 4.584407 3.879826 3.358269 3.358280 16 C 3.139615 2.809738 2.474497 2.930797 3.266405 17 C 2.809697 3.139703 3.145297 3.266422 2.930766 18 H 4.817661 4.817669 3.948897 3.039542 3.039576 19 H 3.339766 2.634082 2.418854 3.351324 3.962148 20 H 2.634118 3.339929 3.734701 3.962211 3.351332 21 H 5.537746 5.537783 4.864494 4.434199 4.434206 22 O 4.216869 3.792675 2.979433 2.945198 3.503524 23 O 3.792657 4.216928 3.924597 3.503496 2.945161 6 7 8 9 10 6 C 0.000000 7 H 2.136494 0.000000 8 H 3.381213 2.457519 0.000000 9 H 3.867476 4.291208 2.510902 0.000000 10 H 1.089063 2.510910 4.291214 4.927670 0.000000 11 H 2.105594 3.938203 4.589658 4.218037 2.579153 12 H 2.154999 4.263552 4.886537 4.177946 2.454619 13 H 3.278989 4.589760 3.938258 2.579130 4.218091 14 H 3.335591 4.886493 4.263532 2.454633 4.177884 15 C 3.879762 5.419901 5.419953 4.222766 4.222663 16 C 3.145170 3.846888 3.388867 2.795194 3.802455 17 C 2.474374 3.388794 3.847014 3.802629 2.794998 18 H 3.948879 5.756841 5.756860 4.318079 4.318047 19 H 3.734528 3.931018 2.886854 2.439461 4.497312 20 H 2.418789 2.886848 3.931224 4.497520 2.439284 21 H 4.864419 6.293037 6.293102 5.095357 5.095232 22 O 3.924518 5.069207 4.467590 3.052550 4.563202 23 O 2.979345 4.467557 5.069300 4.563321 3.052403 11 12 13 14 15 11 H 0.000000 12 H 1.769141 0.000000 13 H 2.260722 2.893692 0.000000 14 H 2.893751 2.319511 1.769139 0.000000 15 C 4.345142 2.711494 4.345093 2.711420 0.000000 16 C 4.365096 3.351138 4.000617 2.846254 2.287735 17 C 4.000571 2.846282 4.365119 3.351086 2.287733 18 H 3.853893 2.260419 3.853799 2.260327 1.096773 19 H 5.001786 4.247434 4.297526 3.364596 3.254273 20 H 4.297500 3.364638 5.001868 4.247417 3.254265 21 H 5.403653 3.713125 5.403605 3.713060 1.098159 22 O 4.557004 3.296363 3.935419 2.334479 1.456258 23 O 3.935394 2.334490 4.556950 3.296270 1.456256 16 17 18 19 20 16 C 0.000000 17 C 1.348866 0.000000 18 H 3.023364 3.023368 0.000000 19 H 1.068914 2.247321 3.954089 0.000000 20 H 2.247319 1.068915 3.954104 2.897152 0.000000 21 H 2.967716 2.967711 1.862693 3.833432 3.833402 22 O 1.405882 2.264067 2.083470 2.067080 3.322262 23 O 2.264071 1.405885 2.083468 3.322270 2.067080 21 22 23 21 H 0.000000 22 O 2.081038 0.000000 23 O 2.081040 2.334925 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8425956 1.0523024 0.9865253 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2173683366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000060 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.318282756938E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.26D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001019906 -0.000702997 0.000189727 2 6 -0.001019093 0.000703224 0.000189072 3 6 -0.014491178 0.003715212 0.008297116 4 6 -0.002383632 0.000145118 0.001104526 5 6 -0.002383763 -0.000145088 0.001105476 6 6 -0.014494645 -0.003716466 0.008299619 7 1 0.000278723 0.000108288 -0.000336372 8 1 0.000278751 -0.000108228 -0.000336368 9 1 -0.001817474 0.000443619 0.001090512 10 1 -0.001817668 -0.000443726 0.001090643 11 1 0.000756204 0.000058790 0.000817935 12 1 0.000060534 0.000077654 -0.000944315 13 1 0.000756031 -0.000058587 0.000817581 14 1 0.000060405 -0.000077704 -0.000944177 15 6 0.002396353 0.000000360 0.000998161 16 6 0.013357024 -0.000422434 -0.010979235 17 6 0.013358675 0.000421874 -0.010980983 18 1 0.000106137 -0.000000053 0.000064499 19 1 0.000351726 0.000048378 -0.000122675 20 1 0.000351518 -0.000048392 -0.000122518 21 1 0.000233825 0.000000076 0.000170148 22 8 0.003540387 -0.000026895 0.000266826 23 8 0.003541067 0.000027976 0.000264802 ------------------------------------------------------------------- Cartesian Forces: Max 0.014494645 RMS 0.004251470 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 = 0.000000454 at pt 34 Maximum DWI gradient std dev = 0.002305402 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31880 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043746 -0.728383 -0.673063 2 6 0 -2.043822 0.728229 -0.673110 3 6 0 -1.271886 1.401047 0.203670 4 6 0 -0.734162 0.771198 1.455525 5 6 0 -0.734135 -0.771061 1.455602 6 6 0 -1.271748 -1.401059 0.203774 7 1 0 -2.580150 -1.227696 -1.475091 8 1 0 -2.580293 1.227432 -1.475162 9 1 0 -1.082926 2.469486 0.110220 10 1 0 -1.082680 -2.469486 0.110411 11 1 0 -1.377186 -1.129830 2.290271 12 1 0 0.281237 -1.158726 1.675155 13 1 0 -1.377159 1.130026 2.290210 14 1 0 0.281212 1.158924 1.674960 15 6 0 2.360368 0.000096 0.387674 16 6 0 0.750906 0.673888 -1.091704 17 6 0 0.750953 -0.674042 -1.091595 18 1 0 2.209840 0.000189 1.473998 19 1 0 0.293521 1.449169 -1.667747 20 1 0 0.293664 -1.449446 -1.667550 21 1 0 3.403403 0.000095 0.043944 22 8 0 1.693968 1.167440 -0.173015 23 8 0 1.694030 -1.167383 -0.172805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456612 0.000000 3 C 2.428766 1.348078 0.000000 4 C 2.914557 2.499628 1.500999 0.000000 5 C 2.499623 2.914543 2.564091 1.542259 0.000000 6 C 1.348078 2.428763 2.802106 2.564095 1.501000 7 H 1.086412 2.180932 3.382320 3.998970 3.493601 8 H 2.180931 1.086413 2.135544 3.493605 3.998956 9 H 3.429734 2.137499 1.089036 2.194462 3.526025 10 H 2.137503 3.429735 3.876278 3.526022 2.194464 11 H 3.063790 3.560675 3.281818 2.173519 1.113060 12 H 3.332397 3.805371 3.336150 2.191775 1.108814 13 H 3.560760 3.063845 2.106700 1.113059 2.173519 14 H 3.805335 3.332374 2.153006 1.108814 2.191778 15 C 4.588253 4.588282 3.897408 3.363186 3.363198 16 C 3.154632 2.826425 2.509669 2.950131 3.283594 17 C 2.826387 3.154720 3.174206 3.283612 2.950103 18 H 4.820133 4.820141 3.962140 3.043344 3.043378 19 H 3.345736 2.640499 2.440290 3.357173 3.967469 20 H 2.640533 3.345896 3.752029 3.967529 3.357179 21 H 5.542221 5.542257 4.883289 4.439213 4.439221 22 O 4.220747 3.796588 2.998792 2.950419 3.507972 23 O 3.796571 4.220805 3.941475 3.507945 2.950384 6 7 8 9 10 6 C 0.000000 7 H 2.135546 0.000000 8 H 3.382319 2.455129 0.000000 9 H 3.876277 4.292324 2.509630 0.000000 10 H 1.089036 2.509636 4.292330 4.938972 0.000000 11 H 2.106692 3.954067 4.602459 4.218327 2.575501 12 H 2.153010 4.256330 4.879201 4.180178 2.454952 13 H 3.281878 4.602557 3.954117 2.575477 4.218381 14 H 3.336104 4.879157 4.256310 2.454967 4.180117 15 C 3.897348 5.420894 5.420945 4.246309 4.246209 16 C 3.174082 3.854730 3.398579 2.834031 3.832482 17 C 2.509553 3.398507 3.854858 3.832654 2.833840 18 H 3.962124 5.757502 5.757521 4.335853 4.335822 19 H 3.751861 3.932012 2.888783 2.469174 4.517924 20 H 2.440227 2.888775 3.932215 4.518129 2.468997 21 H 4.883218 6.294271 6.294336 5.121468 5.121347 22 O 3.941400 5.069534 4.468612 3.080047 4.584468 23 O 2.998710 4.468580 5.069627 4.584584 3.079903 11 12 13 14 15 11 H 0.000000 12 H 1.769059 0.000000 13 H 2.259856 2.892569 0.000000 14 H 2.892626 2.317649 1.769057 0.000000 15 C 4.343492 2.706153 4.343443 2.706081 0.000000 16 C 4.384053 3.351801 4.021699 2.847859 2.287558 17 C 4.021658 2.847887 4.384076 3.351753 2.287557 18 H 3.848376 2.258995 3.848285 2.258906 1.096703 19 H 5.010829 4.239843 4.307952 3.355308 3.255215 20 H 4.307927 3.355347 5.010907 4.239826 3.255209 21 H 5.401551 3.708320 5.401503 3.708258 1.098213 22 O 4.558203 3.289771 3.937093 2.326148 1.456418 23 O 3.937070 2.326159 4.558151 3.289680 1.456417 16 17 18 19 20 16 C 0.000000 17 C 1.347930 0.000000 18 H 3.027405 3.027409 0.000000 19 H 1.068685 2.247047 3.955045 0.000000 20 H 2.247046 1.068686 3.955059 2.898616 0.000000 21 H 2.963011 2.963005 1.862699 3.834197 3.834170 22 O 1.406040 2.263653 2.083567 2.067570 3.323038 23 O 2.263656 1.406043 2.083565 3.323045 2.067571 21 22 23 21 H 0.000000 22 O 2.081330 0.000000 23 O 2.081331 2.334824 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8356029 1.0458107 0.9816408 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7517121913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000070 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.345008969475E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001016714 -0.000517016 0.000109228 2 6 -0.001015933 0.000517245 0.000108550 3 6 -0.013304849 0.003061974 0.007596509 4 6 -0.002454485 0.000119889 0.001200114 5 6 -0.002454601 -0.000119908 0.001200998 6 6 -0.013307803 -0.003062985 0.007598670 7 1 0.000213798 0.000083221 -0.000270550 8 1 0.000213839 -0.000083175 -0.000270572 9 1 -0.001788222 0.000391005 0.001066557 10 1 -0.001788426 -0.000391113 0.001066687 11 1 0.000710482 0.000033475 0.000754047 12 1 0.000027687 0.000081556 -0.000890655 13 1 0.000710328 -0.000033293 0.000753735 14 1 0.000027578 -0.000081616 -0.000890538 15 6 0.002335401 0.000000318 0.000906598 16 6 0.012222235 -0.000290146 -0.009863742 17 6 0.012223402 0.000289630 -0.009865039 18 1 0.000085995 -0.000000049 0.000055644 19 1 0.000444924 0.000030323 -0.000225409 20 1 0.000444735 -0.000030338 -0.000225260 21 1 0.000234431 0.000000076 0.000181075 22 8 0.003617689 -0.000110202 -0.000047339 23 8 0.003618508 0.000111128 -0.000049306 ------------------------------------------------------------------- Cartesian Forces: Max 0.013307803 RMS 0.003892661 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 = 0.000000203 at pt 34 Maximum DWI gradient std dev = 0.002252939 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57650 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.044959 -0.728919 -0.672980 2 6 0 -2.045035 0.728765 -0.673027 3 6 0 -1.287080 1.404342 0.212327 4 6 0 -0.737111 0.771296 1.456965 5 6 0 -0.737083 -0.771159 1.457042 6 6 0 -1.286946 -1.404355 0.212433 7 1 0 -2.577566 -1.226711 -1.478643 8 1 0 -2.577708 1.226447 -1.478714 9 1 0 -1.107785 2.474951 0.125013 10 1 0 -1.107541 -2.474953 0.125206 11 1 0 -1.367855 -1.129673 2.300947 12 1 0 0.281885 -1.157701 1.663084 13 1 0 -1.367830 1.129872 2.300882 14 1 0 0.281859 1.157898 1.662890 15 6 0 2.363110 0.000096 0.388700 16 6 0 0.764825 0.673531 -1.102828 17 6 0 0.764874 -0.673685 -1.102720 18 1 0 2.210899 0.000188 1.474727 19 1 0 0.300106 1.449664 -1.671471 20 1 0 0.300246 -1.449941 -1.671271 21 1 0 3.406733 0.000096 0.046583 22 8 0 1.697240 1.167325 -0.173184 23 8 0 1.697303 -1.167267 -0.172975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457684 0.000000 3 C 2.430833 1.347127 0.000000 4 C 2.915095 2.499868 1.500779 0.000000 5 C 2.499863 2.915082 2.566050 1.542455 0.000000 6 C 1.347128 2.430831 2.808696 2.566054 1.500779 7 H 1.086535 2.180938 3.383366 3.999637 3.494732 8 H 2.180937 1.086536 2.134710 3.494735 3.999624 9 H 3.432182 2.136463 1.089024 2.194068 3.528306 10 H 2.136466 3.432182 3.884424 3.528304 2.194069 11 H 3.076250 3.571678 3.284827 2.173436 1.112915 12 H 3.324944 3.798779 3.336227 2.191316 1.109128 13 H 3.571759 3.076301 2.108060 1.112914 2.173436 14 H 3.798743 3.324921 2.150915 1.109128 2.191319 15 C 4.592352 4.592381 3.914958 3.368576 3.368588 16 C 3.169625 2.843078 2.544412 2.969496 3.300877 17 C 2.843042 3.169714 3.202820 3.300896 2.969471 18 H 4.822507 4.822515 3.975067 3.047242 3.047276 19 H 3.352990 2.648825 2.463719 3.364983 3.974344 20 H 2.648857 3.353146 3.770209 3.974401 3.364988 21 H 5.547088 5.547123 4.902169 4.444701 4.444710 22 O 4.224878 3.800894 3.018437 2.956397 3.513016 23 O 3.800878 4.224936 3.958304 3.512990 2.956365 6 7 8 9 10 6 C 0.000000 7 H 2.134712 0.000000 8 H 3.383366 2.453158 0.000000 9 H 3.884424 4.293515 2.508262 0.000000 10 H 1.089025 2.508269 4.293520 4.949903 0.000000 11 H 2.108053 3.969649 4.615288 4.218487 2.571262 12 H 2.150920 4.248725 4.871584 4.182463 2.455753 13 H 3.284884 4.615381 3.969695 2.571238 4.218539 14 H 3.336182 4.871539 4.248705 2.455769 4.182405 15 C 3.914902 5.422389 5.422440 4.271012 4.270915 16 C 3.202699 3.863125 3.408744 2.873913 3.863518 17 C 2.544301 3.408674 3.863253 3.863688 2.873727 18 H 3.975053 5.758218 5.758236 4.354290 4.354260 19 H 3.770047 3.934611 2.892887 2.502144 4.540059 20 H 2.463655 2.892877 3.934813 4.540260 2.501968 21 H 4.902103 6.296285 6.296349 5.148973 5.148856 22 O 3.958232 5.070463 4.470245 3.109175 4.606736 23 O 3.018359 4.470213 5.070556 4.606850 3.109036 11 12 13 14 15 11 H 0.000000 12 H 1.768982 0.000000 13 H 2.259544 2.891597 0.000000 14 H 2.891652 2.315599 1.768980 0.000000 15 C 4.342023 2.701119 4.341974 2.701050 0.000000 16 C 4.402902 3.352149 4.042487 2.849046 2.287506 17 C 4.042450 2.849073 4.402924 3.352104 2.287504 18 H 3.842748 2.257716 3.842657 2.257630 1.096641 19 H 5.021472 4.232959 4.320169 3.347152 3.256000 20 H 4.320145 3.347188 5.021544 4.232942 3.255994 21 H 5.399558 3.703815 5.399510 3.703754 1.098268 22 O 4.559860 3.283421 3.939169 2.318309 1.456544 23 O 3.939149 2.318320 4.559808 3.283333 1.456542 16 17 18 19 20 16 C 0.000000 17 C 1.347215 0.000000 18 H 3.031222 3.031225 0.000000 19 H 1.068505 2.246797 3.956093 0.000000 20 H 2.246796 1.068505 3.956106 2.899605 0.000000 21 H 2.958773 2.958766 1.862690 3.834591 3.834566 22 O 1.406225 2.263330 2.083666 2.067986 3.323543 23 O 2.263333 1.406227 2.083664 3.323549 2.067986 21 22 23 21 H 0.000000 22 O 2.081607 0.000000 23 O 2.081609 2.334592 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8288419 1.0391542 0.9766710 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2800995523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000084 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.369562895624E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001004970 -0.000381734 0.000053872 2 6 -0.001004227 0.000381955 0.000053181 3 6 -0.012164196 0.002478284 0.006919024 4 6 -0.002484655 0.000095012 0.001254716 5 6 -0.002484747 -0.000095064 0.001255517 6 6 -0.012166697 -0.002479092 0.006920871 7 1 0.000161042 0.000062346 -0.000216825 8 1 0.000161095 -0.000062313 -0.000216868 9 1 -0.001721935 0.000332559 0.001022570 10 1 -0.001722142 -0.000332662 0.001022696 11 1 0.000652734 0.000014963 0.000683712 12 1 -0.000005577 0.000081224 -0.000825245 13 1 0.000652599 -0.000014803 0.000683441 14 1 -0.000005668 -0.000081290 -0.000825146 15 6 0.002256168 0.000000281 0.000810923 16 6 0.011120697 -0.000200909 -0.008782504 17 6 0.011121473 0.000200455 -0.008783419 18 1 0.000063922 -0.000000046 0.000046117 19 1 0.000501433 0.000018526 -0.000290970 20 1 0.000501261 -0.000018541 -0.000290831 21 1 0.000232637 0.000000076 0.000190308 22 8 0.003669419 -0.000162610 -0.000341631 23 8 0.003670334 0.000163379 -0.000343508 ------------------------------------------------------------------- Cartesian Forces: Max 0.012166697 RMS 0.003548639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002352853 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.83420 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.046276 -0.729345 -0.672953 2 6 0 -2.046351 0.729190 -0.673001 3 6 0 -1.302246 1.407232 0.220939 4 6 0 -0.740358 0.771370 1.458588 5 6 0 -0.740331 -0.771233 1.458667 6 6 0 -1.302115 -1.407246 0.221048 7 1 0 -2.575459 -1.225916 -1.481765 8 1 0 -2.575600 1.225652 -1.481837 9 1 0 -1.133721 2.480120 0.140394 10 1 0 -1.133481 -2.480123 0.140589 11 1 0 -1.358609 -1.129741 2.311539 12 1 0 0.282113 -1.156621 1.650948 13 1 0 -1.358585 1.129943 2.311470 14 1 0 0.282085 1.156817 1.650755 15 6 0 2.365999 0.000097 0.389699 16 6 0 0.778644 0.673254 -1.113627 17 6 0 0.778693 -0.673409 -1.113521 18 1 0 2.211711 0.000188 1.475378 19 1 0 0.307995 1.449987 -1.676281 20 1 0 0.308132 -1.450264 -1.676079 21 1 0 3.410337 0.000097 0.049600 22 8 0 1.700860 1.167161 -0.173643 23 8 0 1.700924 -1.167102 -0.173436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458535 0.000000 3 C 2.432608 1.346314 0.000000 4 C 2.915653 2.500214 1.500604 0.000000 5 C 2.500210 2.915642 2.567767 1.542604 0.000000 6 C 1.346314 2.432606 2.814477 2.567771 1.500605 7 H 1.086643 2.180939 3.384337 4.000302 3.495793 8 H 2.180938 1.086644 2.133975 3.495795 4.000291 9 H 3.434378 2.135476 1.089026 2.193671 3.530424 10 H 2.135479 3.434378 3.891846 3.530422 2.193673 11 H 3.088753 3.582750 3.287859 2.173473 1.112738 12 H 3.317299 3.791934 3.335934 2.190799 1.109453 13 H 3.582827 3.088801 2.109593 1.112738 2.173472 14 H 3.791898 3.317276 2.148764 1.109454 2.190801 15 C 4.596681 4.596709 3.932496 3.374440 3.374452 16 C 3.184596 2.859699 2.578739 2.988861 3.318212 17 C 2.859664 3.184685 3.231123 3.318230 2.988838 18 H 4.824727 4.824734 3.987641 3.051183 3.051216 19 H 3.361361 2.658771 2.488805 3.374459 3.982550 20 H 2.658801 3.361514 3.789100 3.982604 3.374462 21 H 5.552368 5.552402 4.921161 4.450661 4.450670 22 O 4.229311 3.805623 3.038417 2.963170 3.518696 23 O 3.805609 4.229369 3.975143 3.518670 2.963140 6 7 8 9 10 6 C 0.000000 7 H 2.133976 0.000000 8 H 3.384336 2.451568 0.000000 9 H 3.891847 4.294730 2.506858 0.000000 10 H 1.089026 2.506864 4.294734 4.960243 0.000000 11 H 2.109587 3.984862 4.628029 4.218476 2.566562 12 H 2.148768 4.240802 4.863752 4.184763 2.456979 13 H 3.287914 4.628118 3.984904 2.566537 4.218527 14 H 3.335891 4.863708 4.240783 2.456996 4.184706 15 C 3.932443 5.424341 5.424392 4.296592 4.296499 16 C 3.231005 3.871999 3.419309 2.914528 3.895262 17 C 2.578634 3.419240 3.872128 3.895430 2.914347 18 H 3.987629 5.758907 5.758926 4.373117 4.373089 19 H 3.788943 3.938603 2.898837 2.537721 4.563401 20 H 2.488742 2.898825 3.938803 4.563599 2.537546 21 H 4.921098 6.299042 6.299105 5.177569 5.177456 22 O 3.975073 5.071972 4.472461 3.139639 4.629785 23 O 3.038343 4.472430 5.072065 4.629895 3.139504 11 12 13 14 15 11 H 0.000000 12 H 1.768918 0.000000 13 H 2.259684 2.890770 0.000000 14 H 2.890823 2.313437 1.768916 0.000000 15 C 4.340819 2.696539 4.340770 2.696472 0.000000 16 C 4.421584 3.352292 4.062955 2.849950 2.287536 17 C 4.062922 2.849977 4.421606 3.352248 2.287535 18 H 3.837067 2.256630 3.836979 2.256546 1.096588 19 H 5.033416 4.226763 4.333829 3.340029 3.256659 20 H 4.333805 3.340062 5.033484 4.226746 3.256654 21 H 5.397754 3.699743 5.397705 3.699683 1.098321 22 O 4.562043 3.277489 3.941748 2.311160 1.456640 23 O 3.941730 2.311171 4.561992 3.277404 1.456639 16 17 18 19 20 16 C 0.000000 17 C 1.346663 0.000000 18 H 3.034740 3.034743 0.000000 19 H 1.068365 2.246567 3.957146 0.000000 20 H 2.246567 1.068365 3.957158 2.900251 0.000000 21 H 2.955003 2.954997 1.862672 3.834758 3.834735 22 O 1.406413 2.263064 2.083762 2.068329 3.323841 23 O 2.263067 1.406415 2.083760 3.323846 2.068330 21 22 23 21 H 0.000000 22 O 2.081871 0.000000 23 O 2.081872 2.334263 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8223374 1.0323415 0.9716092 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8037808391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000101 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.392007432526E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=6.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000991513 -0.000283710 0.000022431 2 6 -0.000990812 0.000283919 0.000021744 3 6 -0.011081036 0.001971963 0.006273039 4 6 -0.002486115 0.000073064 0.001276712 5 6 -0.002486179 -0.000073133 0.001277420 6 6 -0.011083144 -0.001972607 0.006274609 7 1 0.000119499 0.000045616 -0.000173860 8 1 0.000119564 -0.000045593 -0.000173919 9 1 -0.001628828 0.000273012 0.000963681 10 1 -0.001629033 -0.000273105 0.000963800 11 1 0.000587517 0.000002597 0.000611815 12 1 -0.000037490 0.000077820 -0.000752867 13 1 0.000587401 -0.000002456 0.000611584 14 1 -0.000037567 -0.000077887 -0.000752786 15 6 0.002165018 0.000000248 0.000715639 16 6 0.010069105 -0.000140153 -0.007761028 17 6 0.010069581 0.000139769 -0.007761636 18 1 0.000041461 -0.000000043 0.000036386 19 1 0.000529218 0.000011010 -0.000327315 20 1 0.000529060 -0.000011024 -0.000327185 21 1 0.000228907 0.000000073 0.000197827 22 8 0.003702208 -0.000187369 -0.000607164 23 8 0.003703179 0.000187989 -0.000608929 ------------------------------------------------------------------- Cartesian Forces: Max 0.011083144 RMS 0.003224632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002550815 at pt 72 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.09191 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.047710 -0.729683 -0.672959 2 6 0 -2.047784 0.729529 -0.673009 3 6 0 -1.317397 1.409735 0.229506 4 6 0 -0.743917 0.771422 1.460385 5 6 0 -0.743889 -0.771286 1.460465 6 6 0 -1.317268 -1.409749 0.229616 7 1 0 -2.573761 -1.225287 -1.484528 8 1 0 -2.573901 1.225024 -1.484601 9 1 0 -1.160459 2.484908 0.156197 10 1 0 -1.160222 -2.484913 0.156394 11 1 0 -1.349595 -1.129984 2.321975 12 1 0 0.281858 -1.155516 1.638873 13 1 0 -1.349573 1.130187 2.321902 14 1 0 0.281829 1.155711 1.638682 15 6 0 2.369037 0.000097 0.390662 16 6 0 0.792360 0.673038 -1.124083 17 6 0 0.792409 -0.673193 -1.123977 18 1 0 2.212224 0.000187 1.475934 19 1 0 0.316975 1.450186 -1.681958 20 1 0 0.317109 -1.450463 -1.681755 21 1 0 3.414226 0.000098 0.053027 22 8 0 1.704865 1.166966 -0.174416 23 8 0 1.704930 -1.166907 -0.174210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459212 0.000000 3 C 2.434114 1.345614 0.000000 4 C 2.916223 2.500639 1.500462 0.000000 5 C 2.500636 2.916213 2.569245 1.542708 0.000000 6 C 1.345615 2.434111 2.819484 2.569248 1.500463 7 H 1.086737 2.180945 3.385218 4.000962 3.496789 8 H 2.180945 1.086737 2.133327 3.496791 4.000951 9 H 3.436323 2.134546 1.089037 2.193273 3.532342 10 H 2.134548 3.436323 3.898504 3.532340 2.193275 11 H 3.101167 3.593770 3.290841 2.173598 1.112539 12 H 3.309501 3.784895 3.335333 2.190243 1.109784 13 H 3.593843 3.101212 2.111233 1.112539 2.173597 14 H 3.784858 3.309478 2.146585 1.109785 2.190246 15 C 4.601252 4.601279 3.950043 3.380788 3.380801 16 C 3.199552 2.876296 2.612661 3.008206 3.335569 17 C 2.876263 3.199641 3.259108 3.335587 3.008185 18 H 4.826747 4.826755 3.999828 3.055129 3.055162 19 H 3.370703 2.670095 2.515254 3.385341 3.991891 20 H 2.670124 3.370854 3.808576 3.991941 3.385342 21 H 5.558092 5.558125 4.940290 4.457101 4.457110 22 O 4.234105 3.810816 3.058783 2.970784 3.525060 23 O 3.810803 4.234162 3.992057 3.525035 2.970756 6 7 8 9 10 6 C 0.000000 7 H 2.133329 0.000000 8 H 3.385218 2.450311 0.000000 9 H 3.898504 4.295923 2.505464 0.000000 10 H 1.089037 2.505469 4.295927 4.969821 0.000000 11 H 2.111227 3.999642 4.640583 4.218271 2.561530 12 H 2.146589 4.232619 4.855763 4.187039 2.458584 13 H 3.290894 4.640669 3.999680 2.561505 4.218321 14 H 3.335291 4.855717 4.232600 2.458601 4.186984 15 C 3.949993 5.426707 5.426757 4.322800 4.322710 16 C 3.258993 3.881279 3.430215 2.955587 3.927448 17 C 2.612560 3.430147 3.881408 3.927613 2.955410 18 H 3.999817 5.759494 5.759513 4.392099 4.392072 19 H 3.808424 3.943791 2.906340 2.575321 4.587663 20 H 2.515191 2.906326 3.943988 4.587856 2.575147 21 H 4.940231 6.302510 6.302572 5.206982 5.206874 22 O 3.991991 5.074043 4.475243 3.171176 4.653426 23 O 3.058713 4.475213 5.074136 4.653533 3.171046 11 12 13 14 15 11 H 0.000000 12 H 1.768875 0.000000 13 H 2.260171 2.890076 0.000000 14 H 2.890127 2.311227 1.768873 0.000000 15 C 4.339962 2.692543 4.339913 2.692477 0.000000 16 C 4.440065 3.352335 4.083096 2.850699 2.287621 17 C 4.083066 2.850726 4.440085 3.352293 2.287620 18 H 3.831400 2.255772 3.831313 2.255692 1.096543 19 H 5.046406 4.221237 4.348641 3.333857 3.257218 20 H 4.348616 3.333887 5.046469 4.221219 3.257214 21 H 5.396220 3.696225 5.396172 3.696167 1.098370 22 O 4.564829 3.272138 3.944939 2.304882 1.456715 23 O 3.944924 2.304893 4.564778 3.272055 1.456714 16 17 18 19 20 16 C 0.000000 17 C 1.346231 0.000000 18 H 3.037899 3.037902 0.000000 19 H 1.068258 2.246357 3.958124 0.000000 20 H 2.246356 1.068258 3.958136 2.900649 0.000000 21 H 2.951714 2.951708 1.862652 3.834826 3.834805 22 O 1.406591 2.262836 2.083852 2.068608 3.323984 23 O 2.262838 1.406593 2.083850 3.323988 2.068608 21 22 23 21 H 0.000000 22 O 2.082120 0.000000 23 O 2.082121 2.333872 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8161034 1.0253772 0.9664442 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3233288535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000119 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.412434955342E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000980280 -0.000212904 0.000013017 2 6 -0.000979621 0.000213095 0.000012347 3 6 -0.010059577 0.001543215 0.005661482 4 6 -0.002468086 0.000055253 0.001273443 5 6 -0.002468124 -0.000055328 0.001274055 6 6 -0.010061351 -0.001543726 0.005662810 7 1 0.000087354 0.000032664 -0.000139729 8 1 0.000087427 -0.000032648 -0.000139798 9 1 -0.001517714 0.000215946 0.000894478 10 1 -0.001517910 -0.000216027 0.000894588 11 1 0.000518531 -0.000004924 0.000541620 12 1 -0.000066769 0.000072531 -0.000677339 13 1 0.000518431 0.000005046 0.000541425 14 1 -0.000066833 -0.000072598 -0.000677273 15 6 0.002067037 0.000000221 0.000624100 16 6 0.009077254 -0.000098379 -0.006813372 17 6 0.009077510 0.000098063 -0.006813746 18 1 0.000019843 -0.000000040 0.000026799 19 1 0.000535362 0.000006267 -0.000341763 20 1 0.000535218 -0.000006279 -0.000341642 21 1 0.000223609 0.000000071 0.000203600 22 8 0.003718851 -0.000190063 -0.000838733 23 8 0.003719837 0.000190547 -0.000840369 ------------------------------------------------------------------- Cartesian Forces: Max 0.010061351 RMS 0.002923051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002804628 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.34961 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.049283 -0.729953 -0.672972 2 6 0 -2.049356 0.729799 -0.673022 3 6 0 -1.332536 1.411873 0.238019 4 6 0 -0.747804 0.771454 1.462348 5 6 0 -0.747777 -0.771318 1.462428 6 6 0 -1.332410 -1.411889 0.238132 7 1 0 -2.572416 -1.224801 -1.486991 8 1 0 -2.572555 1.224538 -1.487066 9 1 0 -1.187744 2.489257 0.172264 10 1 0 -1.187510 -2.489264 0.172463 11 1 0 -1.340952 -1.130354 2.332201 12 1 0 0.281067 -1.154411 1.626974 13 1 0 -1.340931 1.130560 2.332124 14 1 0 0.281037 1.154604 1.626784 15 6 0 2.372230 0.000097 0.391584 16 6 0 0.805968 0.672866 -1.134181 17 6 0 0.806018 -0.673022 -1.134076 18 1 0 2.212397 0.000186 1.476380 19 1 0 0.326860 1.450295 -1.688314 20 1 0 0.326992 -1.450573 -1.688108 21 1 0 3.418412 0.000100 0.056897 22 8 0 1.709291 1.166757 -0.175522 23 8 0 1.709357 -1.166697 -0.175319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459751 0.000000 3 C 2.435375 1.345011 0.000000 4 C 2.916790 2.501115 1.500343 0.000000 5 C 2.501113 2.916780 2.570495 1.542772 0.000000 6 C 1.345011 2.435373 2.823762 2.570498 1.500343 7 H 1.086817 2.180962 3.386003 4.001605 3.497718 8 H 2.180962 1.086817 2.132759 3.497720 4.001596 9 H 3.438021 2.133677 1.089057 2.192877 3.534040 10 H 2.133680 3.438021 3.904382 3.534038 2.192878 11 H 3.113377 3.604632 3.293719 2.173786 1.112326 12 H 3.301583 3.777712 3.334476 2.189665 1.110115 13 H 3.604701 3.113419 2.112932 1.112325 2.173785 14 H 3.777675 3.301560 2.144405 1.110116 2.189668 15 C 4.606086 4.606113 3.967617 3.387645 3.387658 16 C 3.214510 2.892885 2.646180 3.027522 3.352935 17 C 2.892854 3.214598 3.286769 3.352952 3.027503 18 H 4.828533 4.828540 4.011602 3.059058 3.059091 19 H 3.380896 2.682599 2.542800 3.397410 4.002197 20 H 2.682625 3.381043 3.828524 4.002245 3.397410 21 H 5.564295 5.564327 4.959579 4.464038 4.464049 22 O 4.239321 3.816526 3.079580 2.979295 3.532166 23 O 3.816514 4.239379 4.009113 3.532141 2.979269 6 7 8 9 10 6 C 0.000000 7 H 2.132760 0.000000 8 H 3.386002 2.449339 0.000000 9 H 3.904383 4.297054 2.504115 0.000000 10 H 1.089057 2.504121 4.297058 4.978521 0.000000 11 H 2.112927 4.013932 4.652866 4.217865 2.556295 12 H 2.144409 4.224228 4.847660 4.189261 2.460519 13 H 3.293770 4.652947 4.013968 2.556270 4.217914 14 H 3.334435 4.847614 4.224209 2.460537 4.189207 15 C 3.967570 5.429452 5.429501 4.349417 4.349331 16 C 3.286656 3.890899 3.441408 2.996826 3.959841 17 C 2.646083 3.441341 3.891027 3.960003 2.996654 18 H 4.011592 5.759913 5.759932 4.411026 4.411001 19 H 3.828377 3.949997 2.915146 2.614425 4.612584 20 H 2.542737 2.915131 3.950191 4.612773 2.614253 21 H 4.959523 6.306663 6.306723 5.236973 5.236870 22 O 4.009049 5.076664 4.478582 3.203557 4.677503 23 O 3.079515 4.478554 5.076757 4.677607 3.203432 11 12 13 14 15 11 H 0.000000 12 H 1.768861 0.000000 13 H 2.260914 2.889499 0.000000 14 H 2.889549 2.309015 1.768859 0.000000 15 C 4.339543 2.689245 4.339493 2.689181 0.000000 16 C 4.458326 3.352379 4.102917 2.851413 2.287740 17 C 4.102890 2.851440 4.458345 3.352339 2.287739 18 H 3.825812 2.255173 3.825726 2.255095 1.096507 19 H 5.060226 4.216364 4.364365 3.328575 3.257697 20 H 4.364339 3.328602 5.060284 4.216346 3.257693 21 H 5.395042 3.693368 5.394992 3.693312 1.098414 22 O 4.568301 3.267512 3.948855 2.299645 1.456774 23 O 3.948843 2.299657 4.568251 3.267432 1.456773 16 17 18 19 20 16 C 0.000000 17 C 1.345889 0.000000 18 H 3.040653 3.040656 0.000000 19 H 1.068177 2.246163 3.958959 0.000000 20 H 2.246163 1.068177 3.958969 2.900868 0.000000 21 H 2.948923 2.948917 1.862634 3.834908 3.834889 22 O 1.406751 2.262634 2.083934 2.068828 3.324016 23 O 2.262636 1.406752 2.083932 3.324019 2.068829 21 22 23 21 H 0.000000 22 O 2.082355 0.000000 23 O 2.082356 2.333454 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8101473 1.0182627 0.9611626 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8388383515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000140 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.430956150484E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000973414 -0.000161834 0.000022847 2 6 -0.000972798 0.000162002 0.000022210 3 6 -0.009100104 0.001187758 0.005084859 4 6 -0.002436835 0.000041770 0.001250948 5 6 -0.002436849 -0.000041844 0.001251468 6 6 -0.009101596 -0.001188163 0.005085978 7 1 0.000062456 0.000022953 -0.000112432 8 1 0.000062536 -0.000022944 -0.000112508 9 1 -0.001395806 0.000163839 0.000818895 10 1 -0.001395991 -0.000163909 0.000818995 11 1 0.000448666 -0.000008989 0.000475092 12 1 -0.000092546 0.000066364 -0.000601537 13 1 0.000448581 0.000009093 0.000474930 14 1 -0.000092599 -0.000066427 -0.000601482 15 6 0.001966165 0.000000196 0.000538568 16 6 0.008150738 -0.000069370 -0.005946205 17 6 0.008150838 0.000069117 -0.005946410 18 1 0.000000004 -0.000000037 0.000017595 19 1 0.000525731 0.000003265 -0.000340403 20 1 0.000525598 -0.000003276 -0.000340292 21 1 0.000217013 0.000000067 0.000207586 22 8 0.003719621 -0.000177056 -0.001033605 23 8 0.003720593 0.000177423 -0.001035098 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101596 RMS 0.002644638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003085365 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.60731 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051020 -0.730167 -0.672961 2 6 0 -2.051092 0.730014 -0.673012 3 6 0 -1.347660 1.413676 0.246466 4 6 0 -0.752044 0.771469 1.464468 5 6 0 -0.752017 -0.771333 1.464549 6 6 0 -1.347537 -1.413692 0.246581 7 1 0 -2.571385 -1.224432 -1.489196 8 1 0 -2.571522 1.224169 -1.489272 9 1 0 -1.215340 2.493131 0.188441 10 1 0 -1.215111 -2.493139 0.188642 11 1 0 -1.332811 -1.130816 2.342173 12 1 0 0.279694 -1.153318 1.615358 13 1 0 -1.332792 1.131023 2.342093 14 1 0 0.279662 1.153511 1.615169 15 6 0 2.375587 0.000098 0.392462 16 6 0 0.819465 0.672730 -1.143911 17 6 0 0.819515 -0.672886 -1.143806 18 1 0 2.212198 0.000186 1.476702 19 1 0 0.337494 1.450339 -1.695186 20 1 0 0.337623 -1.450618 -1.694978 21 1 0 3.422910 0.000101 0.061240 22 8 0 1.714179 1.166549 -0.176979 23 8 0 1.714247 -1.166489 -0.176777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460181 0.000000 3 C 2.436417 1.344490 0.000000 4 C 2.917337 2.501613 1.500239 0.000000 5 C 2.501610 2.917329 2.571533 1.542802 0.000000 6 C 1.344490 2.436415 2.827369 2.571535 1.500239 7 H 1.086884 2.180990 3.386686 4.002219 3.498573 8 H 2.180990 1.086884 2.132262 3.498574 4.002211 9 H 3.439480 2.132877 1.089081 2.192488 3.535512 10 H 2.132879 3.439480 3.909490 3.535510 2.192489 11 H 3.125280 3.615239 3.296460 2.174016 1.112103 12 H 3.293583 3.770429 3.333407 2.189077 1.110442 13 H 3.615305 3.125319 2.114655 1.112103 2.174015 14 H 3.770392 3.293560 2.142244 1.110443 2.189079 15 C 4.611211 4.611236 3.985234 3.395039 3.395053 16 C 3.229489 2.909489 2.679288 3.046807 3.370303 17 C 2.909459 3.229576 3.314099 3.370320 3.046789 18 H 4.830062 4.830069 4.022938 3.062966 3.062998 19 H 3.391836 2.696118 2.571206 3.410480 4.013326 20 H 2.696142 3.391980 3.848839 4.013370 3.410477 21 H 5.571019 5.571050 4.979041 4.471499 4.471510 22 O 4.245027 3.822811 3.100845 2.988761 3.540074 23 O 3.822801 4.245085 4.026370 3.540050 2.988738 6 7 8 9 10 6 C 0.000000 7 H 2.132263 0.000000 8 H 3.386686 2.448601 0.000000 9 H 3.909491 4.298092 2.502842 0.000000 10 H 1.089081 2.502846 4.298096 4.986269 0.000000 11 H 2.114650 4.027682 4.664797 4.217268 2.550975 12 H 2.142247 4.215681 4.839484 4.191397 2.462737 13 H 3.296508 4.664875 4.027715 2.550950 4.217315 14 H 3.333368 4.839438 4.215661 2.462755 4.191345 15 C 3.985189 5.432554 5.432602 4.376254 4.376172 16 C 3.313989 3.900809 3.452848 3.038002 3.992232 17 C 2.679195 3.452782 3.900936 3.992391 3.037835 18 H 4.022930 5.760114 5.760132 4.429719 4.429696 19 H 3.848696 3.957071 2.925052 2.654573 4.637931 20 H 2.571143 2.925036 3.957262 4.638115 2.654403 21 H 4.978989 6.311490 6.311549 5.267328 5.267230 22 O 4.026307 5.079839 4.482485 3.236578 4.701885 23 O 3.100783 4.482459 5.079931 4.701987 3.236459 11 12 13 14 15 11 H 0.000000 12 H 1.768881 0.000000 13 H 2.261839 2.889026 0.000000 14 H 2.889075 2.306829 1.768879 0.000000 15 C 4.339649 2.686747 4.339600 2.686685 0.000000 16 C 4.476366 3.352517 4.122435 2.852203 2.287879 17 C 4.122410 2.852229 4.476384 3.352478 2.287878 18 H 3.820379 2.254855 3.820295 2.254779 1.096482 19 H 5.074697 4.212134 4.380803 3.324139 3.258113 20 H 4.380777 3.324164 5.074751 4.212115 3.258109 21 H 5.394304 3.691269 5.394255 3.691214 1.098451 22 O 4.572544 3.263740 3.953608 2.295605 1.456822 23 O 3.953599 2.295618 4.572495 3.263663 1.456821 16 17 18 19 20 16 C 0.000000 17 C 1.345616 0.000000 18 H 3.042965 3.042968 0.000000 19 H 1.068118 2.245985 3.959588 0.000000 20 H 2.245985 1.068118 3.959598 2.900957 0.000000 21 H 2.946650 2.946644 1.862621 3.835103 3.835086 22 O 1.406886 2.262454 2.084007 2.068998 3.323972 23 O 2.262456 1.406887 2.084005 3.323974 2.068998 21 22 23 21 H 0.000000 22 O 2.082573 0.000000 23 O 2.082574 2.333037 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044729 1.0109978 0.9557494 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3500946775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000162 0.000000 0.000176 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.447692404360E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000972004 -0.000124997 0.000048315 2 6 -0.000971428 0.000125141 0.000047720 3 6 -0.008201215 0.000898850 0.004542776 4 6 -0.002395866 0.000032171 0.001213943 5 6 -0.002395861 -0.000032238 0.001214377 6 6 -0.008202468 -0.000899171 0.004543716 7 1 0.000042731 0.000015892 -0.000090176 8 1 0.000042816 -0.000015887 -0.000090253 9 1 -0.001268787 0.000118201 0.000740180 10 1 -0.001268957 -0.000118258 0.000740270 11 1 0.000380067 -0.000010795 0.000413399 12 1 -0.000114292 0.000060043 -0.000527491 13 1 0.000379994 0.000010884 0.000413266 14 1 -0.000114336 -0.000060102 -0.000527445 15 6 0.001865312 0.000000174 0.000460362 16 6 0.007292373 -0.000049081 -0.005161483 17 6 0.007292367 0.000048886 -0.005161571 18 1 -0.000017381 -0.000000034 0.000008922 19 1 0.000504972 0.000001358 -0.000328007 20 1 0.000504851 -0.000001366 -0.000327907 21 1 0.000209312 0.000000063 0.000209714 22 8 0.003703434 -0.000154378 -0.001190643 23 8 0.003704365 0.000154645 -0.001191984 ------------------------------------------------------------------- Cartesian Forces: Max 0.008202468 RMS 0.002389143 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= -0.0000017851 Current lowest Hessian eigenvalue = 0.0000034358 Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003370605 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.86502 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052955 -0.730338 -0.672892 2 6 0 -2.053026 0.730185 -0.672944 3 6 0 -1.362754 1.415174 0.254827 4 6 0 -0.756664 0.771472 1.466742 5 6 0 -0.756637 -0.771335 1.466823 6 6 0 -1.362633 -1.415191 0.254943 7 1 0 -2.570652 -1.224157 -1.491167 8 1 0 -2.570787 1.223894 -1.491245 9 1 0 -1.243028 2.496513 0.204579 10 1 0 -1.242801 -2.496523 0.204782 11 1 0 -1.325302 -1.131340 2.351858 12 1 0 0.277698 -1.152244 1.604126 13 1 0 -1.325285 1.131550 2.351774 14 1 0 0.277665 1.152435 1.603938 15 6 0 2.379119 0.000098 0.393291 16 6 0 0.832847 0.672620 -1.153266 17 6 0 0.832897 -0.672776 -1.153161 18 1 0 2.211607 0.000185 1.476886 19 1 0 0.348737 1.450336 -1.702431 20 1 0 0.348863 -1.450614 -1.702220 21 1 0 3.427734 0.000102 0.066082 22 8 0 1.719567 1.166354 -0.178798 23 8 0 1.719635 -1.166294 -0.178599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460522 0.000000 3 C 2.437265 1.344040 0.000000 4 C 2.917847 2.502102 1.500145 0.000000 5 C 2.502100 2.917840 2.572379 1.542807 0.000000 6 C 1.344041 2.437263 2.830365 2.572382 1.500145 7 H 1.086941 2.181026 3.387267 4.002787 3.499343 8 H 2.181026 1.086941 2.131830 3.499344 4.002780 9 H 3.440713 2.132149 1.089107 2.192116 3.536760 10 H 2.132151 3.440713 3.913855 3.536758 2.192117 11 H 3.136780 3.625505 3.299042 2.174275 1.111877 12 H 3.285538 3.763092 3.332166 2.188484 1.110763 13 H 3.625567 3.136818 2.116373 1.111876 2.174274 14 H 3.763055 3.285515 2.140119 1.110763 2.188487 15 C 4.616661 4.616686 4.002903 3.403006 3.403020 16 C 3.244518 2.926138 2.711969 3.066065 3.387673 17 C 2.926109 3.244604 3.341085 3.387690 3.066048 18 H 4.831325 4.831331 4.033817 3.066858 3.066890 19 H 3.403441 2.710521 2.600249 3.424386 4.025152 20 H 2.710543 3.403581 3.869420 4.025193 3.424382 21 H 5.578313 5.578343 4.998683 4.479514 4.479526 22 O 4.251292 3.829736 3.122602 2.999242 3.548844 23 O 3.829729 4.251350 4.043879 3.548822 2.999222 6 7 8 9 10 6 C 0.000000 7 H 2.131831 0.000000 8 H 3.387267 2.448050 0.000000 9 H 3.913856 4.299014 2.501664 0.000000 10 H 1.089107 2.501668 4.299018 4.993036 0.000000 11 H 2.116369 4.040835 4.676302 4.216503 2.545676 12 H 2.140123 4.207031 4.831276 4.193420 2.465191 13 H 3.299089 4.676376 4.040866 2.545651 4.216550 14 H 3.332127 4.831229 4.207011 2.465210 4.193370 15 C 4.002860 5.436011 5.436058 4.403141 4.403062 16 C 3.340978 3.910977 3.464514 3.078893 4.024434 17 C 2.711879 3.464450 3.911102 4.024589 3.078730 18 H 4.033810 5.760065 5.760083 4.448024 4.448003 19 H 3.869282 3.964892 2.935897 2.695345 4.663491 20 H 2.600185 2.935880 3.965080 4.663670 2.695176 21 H 4.998634 6.316998 6.317055 5.297854 5.297761 22 O 4.043818 5.083584 4.486977 3.270056 4.726460 23 O 3.122545 4.486953 5.083676 4.726558 3.269942 11 12 13 14 15 11 H 0.000000 12 H 1.768941 0.000000 13 H 2.262890 2.888641 0.000000 14 H 2.888688 2.304679 1.768939 0.000000 15 C 4.340377 2.685141 4.340328 2.685080 0.000000 16 C 4.494193 3.352839 4.141673 2.853177 2.288030 17 C 4.141649 2.853203 4.494208 3.352800 2.288029 18 H 3.815187 2.254836 3.815104 2.254762 1.096466 19 H 5.089667 4.208538 4.397789 3.320523 3.258480 20 H 4.397762 3.320545 5.089717 4.208517 3.258477 21 H 5.394097 3.690014 5.394047 3.689959 1.098480 22 O 4.577646 3.260936 3.959309 2.292907 1.456863 23 O 3.959303 2.292921 4.577599 3.260861 1.456862 16 17 18 19 20 16 C 0.000000 17 C 1.345396 0.000000 18 H 3.044807 3.044810 0.000000 19 H 1.068076 2.245821 3.959960 0.000000 20 H 2.245821 1.068076 3.959969 2.900950 0.000000 21 H 2.944916 2.944911 1.862615 3.835497 3.835482 22 O 1.406994 2.262292 2.084069 2.069125 3.323878 23 O 2.262294 1.406995 2.084068 3.323880 2.069125 21 22 23 21 H 0.000000 22 O 2.082773 0.000000 23 O 2.082774 2.332647 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990818 1.0035819 0.9501895 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8566987973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000186 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.462770346435E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000976460 -0.000098359 0.000085286 2 6 -0.000975927 0.000098477 0.000084739 3 6 -0.007361026 0.000668503 0.004034766 4 6 -0.002346530 0.000025700 0.001166038 5 6 -0.002346512 -0.000025759 0.001166395 6 6 -0.007362078 -0.000668757 0.004035553 7 1 0.000026419 0.000010911 -0.000071544 8 1 0.000026501 -0.000010910 -0.000071617 9 1 -0.001140984 0.000079750 0.000660933 10 1 -0.001141136 -0.000079795 0.000661013 11 1 0.000314310 -0.000011227 0.000357100 12 1 -0.000131746 0.000053993 -0.000456598 13 1 0.000314247 0.000011302 0.000356991 14 1 -0.000131782 -0.000054046 -0.000456558 15 6 0.001766505 0.000000153 0.000389988 16 6 0.006503018 -0.000034810 -0.004458019 17 6 0.006502946 0.000034662 -0.004458034 18 1 -0.000031846 -0.000000032 0.000000856 19 1 0.000476681 0.000000155 -0.000308202 20 1 0.000476573 -0.000000162 -0.000308114 21 1 0.000200647 0.000000059 0.000209895 22 8 0.003668655 -0.000127115 -0.001309839 23 8 0.003669523 0.000127307 -0.001311026 ------------------------------------------------------------------- Cartesian Forces: Max 0.007362078 RMS 0.002155719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003642753 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.12272 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055126 -0.730474 -0.672731 2 6 0 -2.055196 0.730321 -0.672784 3 6 0 -1.377795 1.416400 0.263074 4 6 0 -0.761692 0.771464 1.469162 5 6 0 -0.761665 -0.771328 1.469245 6 6 0 -1.377676 -1.416417 0.263191 7 1 0 -2.570225 -1.223954 -1.492911 8 1 0 -2.570358 1.223692 -1.492991 9 1 0 -1.270593 2.499408 0.220530 10 1 0 -1.270371 -2.499418 0.220735 11 1 0 -1.318549 -1.131907 2.361224 12 1 0 0.275051 -1.151189 1.593381 13 1 0 -1.318533 1.132118 2.361138 14 1 0 0.275017 1.151379 1.593194 15 6 0 2.382839 0.000098 0.394071 16 6 0 0.846108 0.672531 -1.162239 17 6 0 0.846157 -0.672687 -1.162134 18 1 0 2.210614 0.000184 1.476921 19 1 0 0.360465 1.450298 -1.709921 20 1 0 0.360588 -1.450576 -1.709709 21 1 0 3.432895 0.000104 0.071443 22 8 0 1.725488 1.166182 -0.180988 23 8 0 1.725558 -1.166121 -0.180790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460794 0.000000 3 C 2.437944 1.343654 0.000000 4 C 2.918304 2.502555 1.500058 0.000000 5 C 2.502553 2.918298 2.573056 1.542792 0.000000 6 C 1.343654 2.437943 2.832816 2.573058 1.500059 7 H 1.086989 2.181067 3.387748 4.003294 3.500018 8 H 2.181066 1.086989 2.131456 3.500019 4.003288 9 H 3.441735 2.131498 1.089132 2.191769 3.537797 10 H 2.131499 3.441735 3.917520 3.537796 2.191770 11 H 3.147789 3.635346 3.301456 2.174554 1.111649 12 H 3.277498 3.755747 3.330785 2.187890 1.111074 13 H 3.635406 3.147824 2.118065 1.111649 2.174553 14 H 3.755709 3.277475 2.138047 1.111074 2.187892 15 C 4.622482 4.622506 4.020626 3.411584 3.411598 16 C 3.259632 2.942868 2.744194 3.085301 3.405051 17 C 2.942839 3.259716 3.367709 3.405066 3.085284 18 H 4.832329 4.832335 4.044227 3.070755 3.070786 19 H 3.415642 2.725699 2.629716 3.438986 4.037560 20 H 2.725720 3.415778 3.890167 4.037598 3.438979 21 H 5.586226 5.586254 5.018501 4.488115 4.488128 22 O 4.258187 3.837370 3.144863 3.010791 3.558531 23 O 3.837365 4.258245 4.061678 3.558510 3.010773 6 7 8 9 10 6 C 0.000000 7 H 2.131457 0.000000 8 H 3.387748 2.447646 0.000000 9 H 3.917521 4.299808 2.500599 0.000000 10 H 1.089132 2.500602 4.299810 4.998826 0.000000 11 H 2.118061 4.053334 4.687306 4.215604 2.540492 12 H 2.138050 4.198343 4.823080 4.195306 2.467835 13 H 3.301501 4.687376 4.053364 2.540468 4.215650 14 H 3.330747 4.823033 4.198324 2.467853 4.195257 15 C 4.020586 5.439838 5.439884 4.429925 4.429850 16 C 3.367605 3.921393 3.476408 3.119288 4.056274 17 C 2.744106 3.476345 3.921517 4.056425 3.119129 18 H 4.044221 5.759760 5.759777 4.465808 4.465789 19 H 3.890033 3.973368 2.947563 2.736353 4.689063 20 H 2.629650 2.947545 3.973552 4.689238 2.736185 21 H 5.018455 6.323209 6.323264 5.328373 5.328284 22 O 4.061618 5.087931 4.492099 3.303818 4.751124 23 O 3.144810 4.492077 5.088022 4.751219 3.303709 11 12 13 14 15 11 H 0.000000 12 H 1.769044 0.000000 13 H 2.264025 2.888330 0.000000 14 H 2.888376 2.302567 1.769042 0.000000 15 C 4.341820 2.684507 4.341771 2.684447 0.000000 16 C 4.511821 3.353432 4.160658 2.854444 2.288189 17 C 4.160636 2.854469 4.511835 3.353394 2.288188 18 H 3.810330 2.255133 3.810248 2.255061 1.096461 19 H 5.105006 4.205572 4.415177 3.317713 3.258812 20 H 4.415149 3.317733 5.105051 4.205550 3.258810 21 H 5.394513 3.689681 5.394463 3.689628 1.098502 22 O 4.583690 3.259196 3.966059 2.291682 1.456898 23 O 3.966055 2.291697 4.583644 3.259124 1.456897 16 17 18 19 20 16 C 0.000000 17 C 1.345218 0.000000 18 H 3.046161 3.046164 0.000000 19 H 1.068048 2.245670 3.960031 0.000000 20 H 2.245670 1.068048 3.960039 2.900874 0.000000 21 H 2.943739 2.943735 1.862617 3.836164 3.836150 22 O 1.407074 2.262147 2.084121 2.069214 3.323757 23 O 2.262149 1.407075 2.084120 3.323758 2.069215 21 22 23 21 H 0.000000 22 O 2.082954 0.000000 23 O 2.082955 2.332303 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939754 0.9960148 0.9444686 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3581701049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000211 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.476317821517E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000986732 -0.000078909 0.000129439 2 6 -0.000986246 0.000079002 0.000128951 3 6 -0.006577721 0.000488300 0.003560514 4 6 -0.002288719 0.000021515 0.001109938 5 6 -0.002288689 -0.000021562 0.001110227 6 6 -0.006578608 -0.000488502 0.003561173 7 1 0.000012188 0.000007504 -0.000055522 8 1 0.000012270 -0.000007503 -0.000055593 9 1 -0.001015621 0.000048616 0.000583189 10 1 -0.001015757 -0.000048652 0.000583259 11 1 0.000252531 -0.000010881 0.000306383 12 1 -0.000144838 0.000048389 -0.000389781 13 1 0.000252476 0.000010944 0.000306294 14 1 -0.000144868 -0.000048437 -0.000389747 15 6 0.001671060 0.000000134 0.000327326 16 6 0.005782026 -0.000024738 -0.003832504 17 6 0.005781934 0.000024631 -0.003832490 18 1 -0.000043100 -0.000000029 -0.000006566 19 1 0.000443621 -0.000000577 -0.000283728 20 1 0.000443526 0.000000573 -0.000283652 21 1 0.000191114 0.000000054 0.000208021 22 8 0.003613682 -0.000099142 -0.001392048 23 8 0.003614470 0.000099270 -0.001393081 ------------------------------------------------------------------- Cartesian Forces: Max 0.006578608 RMS 0.001943150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003885002 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.38041 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057581 -0.730581 -0.672442 2 6 0 -2.057649 0.730429 -0.672497 3 6 0 -1.392749 1.417386 0.271173 4 6 0 -0.767152 0.771452 1.471724 5 6 0 -0.767124 -0.771315 1.471807 6 6 0 -1.392632 -1.417404 0.271292 7 1 0 -2.570137 -1.223806 -1.494420 8 1 0 -2.570267 1.223543 -1.494502 9 1 0 -1.297832 2.501832 0.236152 10 1 0 -1.297612 -2.501843 0.236359 11 1 0 -1.312672 -1.132499 2.370243 12 1 0 0.271731 -1.150150 1.583224 13 1 0 -1.312657 1.132712 2.370154 14 1 0 0.271696 1.150338 1.583037 15 6 0 2.386763 0.000098 0.394797 16 6 0 0.859245 0.672458 -1.170829 17 6 0 0.859295 -0.672615 -1.170724 18 1 0 2.209226 0.000183 1.476795 19 1 0 0.372566 1.450235 -1.717541 20 1 0 0.372687 -1.450513 -1.717326 21 1 0 3.438406 0.000105 0.077331 22 8 0 1.731974 1.166038 -0.183549 23 8 0 1.732045 -1.165977 -0.183353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461010 0.000000 3 C 2.438478 1.343323 0.000000 4 C 2.918692 2.502949 1.499976 0.000000 5 C 2.502947 2.918687 2.573586 1.542767 0.000000 6 C 1.343323 2.438477 2.834790 2.573587 1.499976 7 H 1.087029 2.181108 3.388135 4.003726 3.500587 8 H 2.181108 1.087029 2.131134 3.500587 4.003720 9 H 3.442565 2.130923 1.089154 2.191455 3.538642 10 H 2.130925 3.442565 3.920539 3.538640 2.191456 11 H 3.158221 3.644689 3.303698 2.174846 1.111424 12 H 3.269520 3.748448 3.329296 2.187295 1.111373 13 H 3.644745 3.158254 2.119711 1.111423 2.174845 14 H 3.748410 3.269497 2.136043 1.111373 2.187298 15 C 4.628724 4.628747 4.038403 3.420809 3.420824 16 C 3.274872 2.959725 2.775926 3.104522 3.422439 17 C 2.959697 3.274954 3.393947 3.422454 3.104505 18 H 4.833103 4.833109 4.054160 3.074688 3.074719 19 H 3.428382 2.741566 2.659398 3.454144 4.050447 20 H 2.741585 3.428514 3.910977 4.050482 3.454135 21 H 5.594813 5.594840 5.038483 4.497335 4.497348 22 O 4.265783 3.845786 3.167623 3.023451 3.569178 23 O 3.845782 4.265841 4.079791 3.569159 3.023435 6 7 8 9 10 6 C 0.000000 7 H 2.131135 0.000000 8 H 3.388135 2.447349 0.000000 9 H 3.920539 4.300467 2.499656 0.000000 10 H 1.089154 2.499659 4.300469 5.003675 0.000000 11 H 2.119707 4.065117 4.697737 4.214608 2.535506 12 H 2.136046 4.189693 4.814953 4.197034 2.470619 13 H 3.303742 4.697804 4.065145 2.535483 4.214653 14 H 3.329259 4.814906 4.189673 2.470638 4.196987 15 C 4.038365 5.444073 5.444118 4.456464 4.456393 16 C 3.393845 3.932072 3.488555 3.158985 4.087591 17 C 2.775841 3.488494 3.932193 4.087739 3.158830 18 H 4.054155 5.759217 5.759234 4.482956 4.482938 19 H 3.910848 3.982433 2.959967 2.777229 4.714460 20 H 2.659332 2.959948 3.982613 4.714630 2.777063 21 H 5.038440 6.330161 6.330214 5.358713 5.358629 22 O 4.079732 5.092925 4.497909 3.337696 4.775779 23 O 3.167573 4.497889 5.093016 4.775872 3.337592 11 12 13 14 15 11 H 0.000000 12 H 1.769193 0.000000 13 H 2.265211 2.888080 0.000000 14 H 2.888124 2.300488 1.769192 0.000000 15 C 4.344074 2.684919 4.344025 2.684860 0.000000 16 C 4.529270 3.354382 4.179420 2.856109 2.288354 17 C 4.179399 2.856133 4.529282 3.354345 2.288353 18 H 3.805915 2.255766 3.805834 2.255696 1.096467 19 H 5.120597 4.203238 4.432837 3.315709 3.259119 20 H 4.432808 3.315726 5.120638 4.203216 3.259116 21 H 5.395644 3.690342 5.395594 3.690289 1.098516 22 O 4.590751 3.258607 3.973951 2.292048 1.456931 23 O 3.973949 2.292065 4.590706 3.258538 1.456930 16 17 18 19 20 16 C 0.000000 17 C 1.345073 0.000000 18 H 3.047018 3.047020 0.000000 19 H 1.068029 2.245530 3.959766 0.000000 20 H 2.245530 1.068029 3.959773 2.900748 0.000000 21 H 2.943133 2.943129 1.862628 3.837162 3.837150 22 O 1.407124 2.262018 2.084162 2.069272 3.323623 23 O 2.262019 1.407125 2.084160 3.323624 2.069272 21 22 23 21 H 0.000000 22 O 2.083115 0.000000 23 O 2.083116 2.332015 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7891552 0.9882969 0.9385740 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8540283502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.488460906028E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001002272 -0.000064419 0.000176589 2 6 -0.001001835 0.000064488 0.000176161 3 6 -0.005849829 0.000349971 0.003119933 4 6 -0.002221575 0.000018835 0.001047643 5 6 -0.002221540 -0.000018872 0.001047873 6 6 -0.005850580 -0.000350131 0.003120489 7 1 -0.000000848 0.000005240 -0.000041464 8 1 -0.000000769 -0.000005240 -0.000041530 9 1 -0.000895046 0.000024501 0.000508485 10 1 -0.000895166 -0.000024528 0.000508547 11 1 0.000195562 -0.000010121 0.000261206 12 1 -0.000153641 0.000043240 -0.000327670 13 1 0.000195513 0.000010173 0.000261133 14 1 -0.000153665 -0.000043281 -0.000327639 15 6 0.001579766 0.000000116 0.000271814 16 6 0.005127526 -0.000017594 -0.003280156 17 6 0.005127426 0.000017521 -0.003280129 18 1 -0.000051000 -0.000000026 -0.000013340 19 1 0.000407915 -0.000000984 -0.000256660 20 1 0.000407833 0.000000981 -0.000256597 21 1 0.000180819 0.000000049 0.000204006 22 8 0.003537352 -0.000073108 -0.001438901 23 8 0.003538057 0.000073190 -0.001439792 ------------------------------------------------------------------- Cartesian Forces: Max 0.005850580 RMS 0.001749999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004080520 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.63810 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.060372 -0.730667 -0.671993 2 6 0 -2.060440 0.730515 -0.672049 3 6 0 -1.407576 1.418167 0.279086 4 6 0 -0.773061 0.771436 1.474419 5 6 0 -0.773033 -0.771300 1.474503 6 6 0 -1.407460 -1.418185 0.279207 7 1 0 -2.570443 -1.223696 -1.495676 8 1 0 -2.570572 1.223434 -1.495760 9 1 0 -1.324540 2.503813 0.251303 10 1 0 -1.324325 -2.503826 0.251512 11 1 0 -1.307784 -1.133104 2.378887 12 1 0 0.267727 -1.149124 1.573754 13 1 0 -1.307770 1.133318 2.378796 14 1 0 0.267691 1.149311 1.573568 15 6 0 2.390909 0.000099 0.395467 16 6 0 0.872257 0.672399 -1.179032 17 6 0 0.872306 -0.672556 -1.178927 18 1 0 2.207469 0.000183 1.476496 19 1 0 0.384938 1.450155 -1.725182 20 1 0 0.385056 -1.450434 -1.724965 21 1 0 3.444272 0.000107 0.083738 22 8 0 1.739045 1.165926 -0.186476 23 8 0 1.739118 -1.165865 -0.186282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461182 0.000000 3 C 2.438890 1.343040 0.000000 4 C 2.919001 2.503266 1.499897 0.000000 5 C 2.503265 2.918997 2.573991 1.542736 0.000000 6 C 1.343040 2.438889 2.836352 2.573992 1.499897 7 H 1.087062 2.181148 3.388434 4.004073 3.501044 8 H 2.181148 1.087062 2.130859 3.501044 4.004069 9 H 3.443224 2.130426 1.089172 2.191181 3.539314 10 H 2.130427 3.443224 3.922973 3.539313 2.191181 11 H 3.167999 3.653461 3.305769 2.175147 1.111203 12 H 3.261676 3.741261 3.327730 2.186700 1.111658 13 H 3.653515 3.168031 2.121292 1.111203 2.175146 14 H 3.741222 3.261653 2.134124 1.111659 2.186703 15 C 4.635449 4.635472 4.056223 3.430714 3.430729 16 C 3.290288 2.976763 2.807119 3.123729 3.439839 17 C 2.976736 3.290369 3.419764 3.439853 3.123713 18 H 4.833696 4.833702 4.063622 3.078701 3.078731 19 H 3.441618 2.758050 2.689092 3.469736 4.063710 20 H 2.758067 3.441746 3.931746 4.063742 3.469725 21 H 5.604129 5.604155 5.058604 4.507198 4.507212 22 O 4.274150 3.855055 3.190861 3.037247 3.580814 23 O 3.855053 4.274208 4.098227 3.580796 3.037234 6 7 8 9 10 6 C 0.000000 7 H 2.130860 0.000000 8 H 3.388434 2.447130 0.000000 9 H 3.922974 4.300993 2.498839 0.000000 10 H 1.089172 2.498842 4.300995 5.007639 0.000000 11 H 2.121289 4.076121 4.707526 4.213557 2.530786 12 H 2.134127 4.181169 4.806962 4.198588 2.473493 13 H 3.305811 4.707590 4.076147 2.530764 4.213601 14 H 3.327693 4.806915 4.181149 2.473512 4.198542 15 C 4.056187 5.448771 5.448814 4.482626 4.482557 16 C 3.419665 3.943047 3.501003 3.197789 4.118231 17 C 2.807036 3.500944 3.943167 4.118375 3.197638 18 H 4.063617 5.758484 5.758500 4.499373 4.499357 19 H 3.931620 3.992046 2.973058 2.817624 4.739500 20 H 2.689026 2.973039 3.992222 4.739666 2.817460 21 H 5.058563 6.337905 6.337956 5.388710 5.388631 22 O 4.098168 5.098626 4.504478 3.371520 4.800327 23 O 3.190814 4.504461 5.098716 4.800419 3.371421 11 12 13 14 15 11 H 0.000000 12 H 1.769387 0.000000 13 H 2.266422 2.887876 0.000000 14 H 2.887920 2.298436 1.769386 0.000000 15 C 4.347233 2.686443 4.347184 2.686385 0.000000 16 C 4.546560 3.355776 4.197988 2.858278 2.288524 17 C 4.197969 2.858301 4.546571 3.355740 2.288523 18 H 3.802059 2.256760 3.801980 2.256692 1.096482 19 H 5.136333 4.201544 4.450650 3.314514 3.259407 20 H 4.450619 3.314529 5.136370 4.201520 3.259405 21 H 5.397584 3.692061 5.397533 3.692009 1.098521 22 O 4.598891 3.259240 3.983060 2.294104 1.456962 23 O 3.983061 2.294122 4.598847 3.259173 1.456961 16 17 18 19 20 16 C 0.000000 17 C 1.344955 0.000000 18 H 3.047376 3.047378 0.000000 19 H 1.068019 2.245401 3.959139 0.000000 20 H 2.245401 1.068019 3.959145 2.900589 0.000000 21 H 2.943098 2.943095 1.862647 3.838536 3.838525 22 O 1.407145 2.261904 2.084192 2.069301 3.323488 23 O 2.261905 1.407146 2.084191 3.323489 2.069301 21 22 23 21 H 0.000000 22 O 2.083254 0.000000 23 O 2.083255 2.331791 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7846238 0.9804309 0.9324952 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3438655464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000267 0.000000 0.000194 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.499321748593E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001022035 -0.000053228 0.000222944 2 6 -0.001021642 0.000053278 0.000222569 3 6 -0.005176178 0.000245782 0.002713059 4 6 -0.002144093 0.000016999 0.000980634 5 6 -0.002144055 -0.000017027 0.000980816 6 6 -0.005176811 -0.000245910 0.002713526 7 1 -0.000013193 0.000003767 -0.000028996 8 1 -0.000013120 -0.000003769 -0.000029054 9 1 -0.000780964 0.000006822 0.000437994 10 1 -0.000781070 -0.000006842 0.000438048 11 1 0.000144011 -0.000009168 0.000221368 12 1 -0.000158356 0.000038473 -0.000270708 13 1 0.000143967 0.000009211 0.000221309 14 1 -0.000158375 -0.000038508 -0.000270679 15 6 0.001493045 0.000000099 0.000222630 16 6 0.004536619 -0.000012522 -0.002795261 17 6 0.004536524 0.000012477 -0.002795237 18 1 -0.000055534 -0.000000023 -0.000019455 19 1 0.000371202 -0.000001168 -0.000228586 20 1 0.000371133 0.000001168 -0.000228535 21 1 0.000169875 0.000000044 0.000197790 22 8 0.003439217 -0.000050553 -0.001452710 23 8 0.003439832 0.000050599 -0.001453465 ------------------------------------------------------------------- Cartesian Forces: Max 0.005176811 RMS 0.001574713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004212746 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.89579 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.063560 -0.730735 -0.671352 2 6 0 -2.063626 0.730583 -0.671409 3 6 0 -1.422228 1.418773 0.286772 4 6 0 -0.779429 0.771420 1.477236 5 6 0 -0.779402 -0.771284 1.477320 6 6 0 -1.422115 -1.418792 0.286893 7 1 0 -2.571219 -1.223613 -1.496652 8 1 0 -2.571345 1.223351 -1.496738 9 1 0 -1.350523 2.505392 0.265849 10 1 0 -1.350310 -2.505405 0.266060 11 1 0 -1.303986 -1.133709 2.387133 12 1 0 0.263041 -1.148111 1.565068 13 1 0 -1.303973 1.133925 2.387039 14 1 0 0.263004 1.148297 1.564883 15 6 0 2.395297 0.000099 0.396076 16 6 0 0.885140 0.672350 -1.186847 17 6 0 0.885189 -0.672507 -1.186742 18 1 0 2.205390 0.000182 1.476014 19 1 0 0.397486 1.450066 -1.732746 20 1 0 0.397602 -1.450344 -1.732528 21 1 0 3.450498 0.000108 0.090639 22 8 0 1.746716 1.165846 -0.189754 23 8 0 1.746790 -1.165785 -0.189561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461318 0.000000 3 C 2.439200 1.342799 0.000000 4 C 2.919228 2.503498 1.499820 0.000000 5 C 2.503497 2.919224 2.574292 1.542704 0.000000 6 C 1.342799 2.439199 2.837565 2.574293 1.499821 7 H 1.087091 2.181183 3.388656 4.004332 3.501388 8 H 2.181183 1.087091 2.130626 3.501388 4.004328 9 H 3.443731 2.130004 1.089183 2.190950 3.539836 10 H 2.130005 3.443731 3.924892 3.539836 2.190950 11 H 3.177054 3.661600 3.307667 2.175451 1.110990 12 H 3.254051 3.734260 3.326119 2.186105 1.111928 13 H 3.661651 3.177084 2.122792 1.110990 2.175450 14 H 3.734221 3.254027 2.132307 1.111928 2.186107 15 C 4.642728 4.642749 4.074074 3.441326 3.441341 16 C 3.305936 2.994042 2.837719 3.142919 3.457248 17 C 2.994017 3.306016 3.445123 3.457261 3.142904 18 H 4.834185 4.834191 4.072629 3.082848 3.082878 19 H 3.455314 2.775097 2.718602 3.485638 4.077252 20 H 2.775113 3.455439 3.952366 4.077282 3.485626 21 H 5.614232 5.614256 5.078833 4.517727 4.517741 22 O 4.283358 3.865249 3.214538 3.052185 3.593449 23 O 3.865249 4.283416 4.116978 3.593433 3.052174 6 7 8 9 10 6 C 0.000000 7 H 2.130626 0.000000 8 H 3.388655 2.446964 0.000000 9 H 3.924893 4.301394 2.498149 0.000000 10 H 1.089183 2.498151 4.301395 5.010797 0.000000 11 H 2.122788 4.086287 4.716606 4.212489 2.526390 12 H 2.132310 4.172872 4.799190 4.199956 2.476403 13 H 3.307708 4.716668 4.086313 2.526368 4.212532 14 H 3.326082 4.799143 4.172851 2.476422 4.199912 15 C 4.074040 5.454005 5.454046 4.508283 4.508218 16 C 3.445027 3.954374 3.513819 3.235515 4.148048 17 C 2.837639 3.513762 3.954492 4.148189 3.235368 18 H 4.072626 5.757639 5.757655 4.514985 4.514970 19 H 3.952244 4.002188 2.986814 2.857207 4.764008 20 H 2.718535 2.986795 4.002361 4.764168 2.857045 21 H 5.078794 6.346500 6.346549 5.418205 5.418130 22 O 4.116920 5.105101 4.511891 3.405120 4.824668 23 O 3.214495 4.511877 5.105190 4.824757 3.405026 11 12 13 14 15 11 H 0.000000 12 H 1.769624 0.000000 13 H 2.267633 2.887707 0.000000 14 H 2.887750 2.296407 1.769623 0.000000 15 C 4.351381 2.689134 4.351332 2.689078 0.000000 16 C 4.563710 3.357696 4.216388 2.861048 2.288698 17 C 4.216369 2.861071 4.563720 3.357660 2.288697 18 H 3.798889 2.258147 3.798811 2.258081 1.096508 19 H 5.152116 4.200497 4.468506 3.314138 3.259684 20 H 4.468475 3.314151 5.152149 4.200473 3.259682 21 H 5.400420 3.694893 5.400370 3.694841 1.098518 22 O 4.608153 3.261148 3.993443 2.297926 1.456990 23 O 3.993446 2.297945 4.608111 3.261084 1.456989 16 17 18 19 20 16 C 0.000000 17 C 1.344857 0.000000 18 H 3.047244 3.047246 0.000000 19 H 1.068015 2.245282 3.958134 0.000000 20 H 2.245282 1.068014 3.958139 2.900410 0.000000 21 H 2.943627 2.943624 1.862675 3.840312 3.840303 22 O 1.407140 2.261803 2.084212 2.069306 3.323358 23 O 2.261804 1.407141 2.084211 3.323359 2.069306 21 22 23 21 H 0.000000 22 O 2.083372 0.000000 23 O 2.083373 2.331631 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803846 0.9724213 0.9262253 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8274087193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000296 0.000000 0.000201 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.509017077950E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001044417 -0.000044152 0.000265307 2 6 -0.001044068 0.000044185 0.000264985 3 6 -0.004555873 0.000168846 0.002339967 4 6 -0.002055573 0.000015503 0.000910016 5 6 -0.002055531 -0.000015525 0.000910157 6 6 -0.004556410 -0.000168948 0.002340360 7 1 -0.000025054 0.000002818 -0.000017935 8 1 -0.000024987 -0.000002821 -0.000017987 9 1 -0.000674604 -0.000005191 0.000372572 10 1 -0.000674698 0.000005177 0.000372621 11 1 0.000098326 -0.000008151 0.000186564 12 1 -0.000159283 0.000033998 -0.000219226 13 1 0.000098286 0.000008186 0.000186517 14 1 -0.000159299 -0.000034027 -0.000219199 15 6 0.001411094 0.000000085 0.000178841 16 6 0.004005654 -0.000008886 -0.002371588 17 6 0.004005577 0.000008863 -0.002371570 18 1 -0.000056809 -0.000000021 -0.000024882 19 1 0.000334736 -0.000001202 -0.000200704 20 1 0.000334681 0.000001202 -0.000200666 21 1 0.000158440 0.000000038 0.000189372 22 8 0.003319644 -0.000032196 -0.001436441 23 8 0.003320168 0.000032221 -0.001437080 ------------------------------------------------------------------- Cartesian Forces: Max 0.004556410 RMS 0.001415716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004266887 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.15348 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.067208 -0.730789 -0.670493 2 6 0 -2.067273 0.730637 -0.670551 3 6 0 -1.436657 1.419234 0.294185 4 6 0 -0.786255 0.771406 1.480159 5 6 0 -0.786227 -0.771269 1.480244 6 6 0 -1.436545 -1.419253 0.294307 7 1 0 -2.572554 -1.223548 -1.497314 8 1 0 -2.572678 1.223285 -1.497402 9 1 0 -1.375590 2.506611 0.279662 10 1 0 -1.375381 -2.506626 0.279874 11 1 0 -1.301362 -1.134303 2.394953 12 1 0 0.257687 -1.147110 1.557252 13 1 0 -1.301350 1.134520 2.394858 14 1 0 0.257649 1.147295 1.557068 15 6 0 2.399949 0.000099 0.396618 16 6 0 0.897895 0.672310 -1.194270 17 6 0 0.897944 -0.672467 -1.194165 18 1 0 2.203057 0.000181 1.475339 19 1 0 0.410126 1.449971 -1.740145 20 1 0 0.410241 -1.450250 -1.739926 21 1 0 3.457085 0.000110 0.097985 22 8 0 1.754989 1.165797 -0.193359 23 8 0 1.755064 -1.165736 -0.193168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461426 0.000000 3 C 2.439426 1.342594 0.000000 4 C 2.919372 2.503642 1.499747 0.000000 5 C 2.503641 2.919369 2.574510 1.542675 0.000000 6 C 1.342594 2.439425 2.838487 2.574511 1.499747 7 H 1.087115 2.181211 3.388809 4.004504 3.501624 8 H 2.181211 1.087115 2.130428 3.501624 4.004501 9 H 3.444110 2.129651 1.089187 2.190764 3.540233 10 H 2.129652 3.444110 3.926364 3.540232 2.190765 11 H 3.185327 3.669051 3.309393 2.175755 1.110788 12 H 3.246738 3.727530 3.324495 2.185512 1.112179 13 H 3.669100 3.185356 2.124194 1.110788 2.175754 14 H 3.727491 3.246715 2.130610 1.112180 2.185514 15 C 4.650636 4.650657 4.091942 3.452661 3.452676 16 C 3.321877 3.011629 2.867670 3.162080 3.474653 17 C 3.011604 3.321955 3.469980 3.474666 3.162065 18 H 4.834674 4.834679 4.081220 3.087198 3.087228 19 H 3.469446 2.792666 2.747736 3.501734 4.090975 20 H 2.792680 3.469568 3.972729 4.091002 3.501720 21 H 5.625174 5.625197 5.099129 4.528933 4.528947 22 O 4.293470 3.876437 3.238601 3.068245 3.607070 23 O 3.876439 4.293528 4.136021 3.607055 3.068236 6 7 8 9 10 6 C 0.000000 7 H 2.130428 0.000000 8 H 3.388809 2.446832 0.000000 9 H 3.926365 4.301680 2.497579 0.000000 10 H 1.089187 2.497581 4.301682 5.013237 0.000000 11 H 2.124190 4.095564 4.724923 4.211440 2.522362 12 H 2.130614 4.164911 4.791728 4.201132 2.479292 13 H 3.309433 4.724981 4.095588 2.522341 4.211482 14 H 3.324459 4.791680 4.164891 2.479310 4.201089 15 C 4.091909 5.459861 5.459901 4.533319 4.533257 16 C 3.469886 3.966123 3.527087 3.271983 4.176903 17 C 2.867591 3.527031 3.966238 4.177040 3.271840 18 H 4.081217 5.756791 5.756806 4.529741 4.529728 19 H 3.972612 4.012861 3.001239 2.895668 4.787815 20 H 2.747669 3.001220 4.013030 4.787972 2.895508 21 H 5.099093 6.356010 6.356056 5.447045 5.446974 22 O 4.135964 5.112426 4.520236 3.438322 4.848696 23 O 3.238561 4.520224 5.112514 4.848783 3.438232 11 12 13 14 15 11 H 0.000000 12 H 1.769898 0.000000 13 H 2.268822 2.887562 0.000000 14 H 2.887604 2.294405 1.769897 0.000000 15 C 4.356594 2.693037 4.356546 2.692982 0.000000 16 C 4.580732 3.360213 4.234638 2.864505 2.288877 17 C 4.234620 2.864526 4.580740 3.360178 2.288876 18 H 3.796537 2.259967 3.796460 2.259903 1.096542 19 H 5.167853 4.200107 4.486303 3.314586 3.259951 20 H 4.486271 3.314596 5.167883 4.200083 3.259950 21 H 5.404236 3.698881 5.404185 3.698830 1.098507 22 O 4.618561 3.264368 4.005129 2.303555 1.457017 23 O 4.005134 2.303575 4.618520 3.264306 1.457016 16 17 18 19 20 16 C 0.000000 17 C 1.344777 0.000000 18 H 3.046640 3.046641 0.000000 19 H 1.068015 2.245174 3.956745 0.000000 20 H 2.245174 1.068015 3.956749 2.900222 0.000000 21 H 2.944694 2.944692 1.862711 3.842496 3.842488 22 O 1.407111 2.261715 2.084222 2.069289 3.323239 23 O 2.261715 1.407112 2.084221 3.323240 2.069289 21 22 23 21 H 0.000000 22 O 2.083468 0.000000 23 O 2.083468 2.331533 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7764428 0.9642759 0.9197608 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3045800452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000326 0.000000 0.000209 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.517657246774E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.18D-07 Max=5.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067309 -0.000036403 0.000301223 2 6 -0.001067005 0.000036421 0.000300948 3 6 -0.003988237 0.000113236 0.002000686 4 6 -0.001955872 0.000014040 0.000836633 5 6 -0.001955834 -0.000014058 0.000836743 6 6 -0.003988693 -0.000113318 0.002001019 7 1 -0.000036415 0.000002193 -0.000008215 8 1 -0.000036358 -0.000002197 -0.000008258 9 1 -0.000576843 -0.000012427 0.000312831 10 1 -0.000576923 0.000012419 0.000312873 11 1 0.000058803 -0.000007139 0.000156410 12 1 -0.000156835 0.000029744 -0.000173480 13 1 0.000058768 0.000007167 0.000156372 14 1 -0.000156846 -0.000029769 -0.000173455 15 6 0.001333990 0.000000069 0.000139558 16 6 0.003530427 -0.000006269 -0.002002807 17 6 0.003530367 0.000006263 -0.002002804 18 1 -0.000055039 -0.000000019 -0.000029570 19 1 0.000299458 -0.000001137 -0.000173890 20 1 0.000299416 0.000001138 -0.000173862 21 1 0.000146718 0.000000034 0.000178830 22 8 0.003179910 -0.000018119 -0.001393626 23 8 0.003180350 0.000018132 -0.001394156 ------------------------------------------------------------------- Cartesian Forces: Max 0.003988693 RMS 0.001271492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004233670 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.41115 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.071384 -0.730832 -0.669394 2 6 0 -2.071448 0.730679 -0.669453 3 6 0 -1.450811 1.419577 0.301279 4 6 0 -0.793522 0.771394 1.483168 5 6 0 -0.793495 -0.771258 1.483253 6 6 0 -1.450701 -1.419596 0.301403 7 1 0 -2.574549 -1.223493 -1.497631 8 1 0 -2.574670 1.223230 -1.497721 9 1 0 -1.399569 2.507523 0.292625 10 1 0 -1.399363 -2.507538 0.292840 11 1 0 -1.299971 -1.134875 2.402327 12 1 0 0.251696 -1.146127 1.550375 13 1 0 -1.299961 1.135093 2.402230 14 1 0 0.251658 1.146311 1.550192 15 6 0 2.404891 0.000100 0.397082 16 6 0 0.910520 0.672277 -1.201297 17 6 0 0.910568 -0.672434 -1.201192 18 1 0 2.200566 0.000180 1.474463 19 1 0 0.422784 1.449876 -1.747298 20 1 0 0.422897 -1.450155 -1.747077 21 1 0 3.464029 0.000111 0.105701 22 8 0 1.763856 1.165776 -0.197259 23 8 0 1.763932 -1.165715 -0.197069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461511 0.000000 3 C 2.439585 1.342420 0.000000 4 C 2.919441 2.503703 1.499677 0.000000 5 C 2.503702 2.919438 2.574662 1.542651 0.000000 6 C 1.342420 2.439584 2.839173 2.574663 1.499677 7 H 1.087137 2.181233 3.388906 4.004596 3.501762 8 H 2.181233 1.087137 2.130261 3.501762 4.004594 9 H 3.444380 2.129363 1.089186 2.190622 3.540525 10 H 2.129364 3.444380 3.927461 3.540525 2.190623 11 H 3.192773 3.675772 3.310948 2.176052 1.110600 12 H 3.239838 3.721161 3.322892 2.184922 1.112410 13 H 3.675819 3.192801 2.125484 1.110600 2.176051 14 H 3.721122 3.239814 2.129051 1.112411 2.184924 15 C 4.659256 4.659276 4.109810 3.464726 3.464741 16 C 3.338170 3.029587 2.896909 3.181185 3.492029 17 C 3.029564 3.338247 3.494288 3.492041 3.181170 18 H 4.835293 4.835298 4.089451 3.091830 3.091859 19 H 3.483997 2.810727 2.776319 3.517904 4.104781 20 H 2.810740 3.484116 3.992732 4.104807 3.517889 21 H 5.637006 5.637028 5.119452 4.540818 4.540833 22 O 4.304544 3.888680 3.262980 3.085378 3.621638 23 O 3.888684 4.304602 4.155318 3.621624 3.085370 6 7 8 9 10 6 C 0.000000 7 H 2.130262 0.000000 8 H 3.388906 2.446723 0.000000 9 H 3.927461 4.301868 2.497120 0.000000 10 H 1.089186 2.497122 4.301869 5.015060 0.000000 11 H 2.125480 4.103910 4.732430 4.210442 2.518734 12 H 2.129055 4.157402 4.784672 4.202115 2.482102 13 H 3.310986 4.732485 4.103933 2.518713 4.210483 14 H 3.322857 4.784625 4.157381 2.482121 4.202073 15 C 4.109779 5.466438 5.466476 4.557631 4.557572 16 C 3.494196 3.978374 3.540899 3.307029 4.204667 17 C 2.896832 3.540845 3.978487 4.204801 3.306890 18 H 4.089448 5.756079 5.756093 4.543620 4.543608 19 H 3.992618 4.024082 3.016353 2.932725 4.810770 20 H 2.776252 3.016335 4.024247 4.810923 2.932567 21 H 5.119417 6.366498 6.366542 5.475092 5.475025 22 O 4.155261 5.120677 4.529604 3.470955 4.872308 23 O 3.262943 4.529594 5.120764 4.872393 3.470870 11 12 13 14 15 11 H 0.000000 12 H 1.770203 0.000000 13 H 2.269967 2.887431 0.000000 14 H 2.887472 2.292438 1.770202 0.000000 15 C 4.362932 2.698179 4.362884 2.698125 0.000000 16 C 4.597627 3.363383 4.252744 2.868711 2.289058 17 C 4.252727 2.868731 4.597635 3.363348 2.289057 18 H 3.795134 2.262273 3.795058 2.262210 1.096585 19 H 5.183455 4.200376 4.503945 3.315853 3.260210 20 H 4.503913 3.315862 5.183483 4.200350 3.260209 21 H 5.409101 3.704055 5.409050 3.704005 1.098487 22 O 4.630105 3.268906 4.018116 2.310997 1.457042 23 O 4.018123 2.311018 4.630066 3.268847 1.457041 16 17 18 19 20 16 C 0.000000 17 C 1.344711 0.000000 18 H 3.045591 3.045593 0.000000 19 H 1.068019 2.245076 3.954981 0.000000 20 H 2.245076 1.068019 3.954985 2.900031 0.000000 21 H 2.946262 2.946260 1.862752 3.845074 3.845067 22 O 1.407060 2.261637 2.084223 2.069253 3.323132 23 O 2.261637 1.407061 2.084222 3.323133 2.069253 21 22 23 21 H 0.000000 22 O 2.083542 0.000000 23 O 2.083542 2.331492 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7728052 0.9560058 0.9131026 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7755483255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000356 0.000000 0.000217 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.525345677263E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.00D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001088233 -0.000029501 0.000329029 2 6 -0.001087972 0.000029505 0.000328797 3 6 -0.003472704 0.000074032 0.001695084 4 6 -0.001845552 0.000012447 0.000761185 5 6 -0.001845517 -0.000012461 0.000761271 6 6 -0.003473090 -0.000074098 0.001695368 7 1 -0.000047122 0.000001758 0.000000181 8 1 -0.000047071 -0.000001762 0.000000144 9 1 -0.000488279 -0.000015838 0.000259165 10 1 -0.000488349 0.000015831 0.000259202 11 1 0.000025604 -0.000006171 0.000130469 12 1 -0.000151507 0.000025682 -0.000133643 13 1 0.000025573 0.000006192 0.000130439 14 1 -0.000151515 -0.000025702 -0.000133621 15 6 0.001261742 0.000000060 0.000103988 16 6 0.003106436 -0.000004365 -0.001682758 17 6 0.003106400 0.000004374 -0.001682770 18 1 -0.000050537 -0.000000017 -0.000033435 19 1 0.000266039 -0.000001015 -0.000148753 20 1 0.000266005 0.000001017 -0.000148732 21 1 0.000134971 0.000000029 0.000166327 22 8 0.003022156 -0.000008023 -0.001328249 23 8 0.003022521 0.000008023 -0.001328689 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473090 RMS 0.001140636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004112561 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.66883 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.076151 -0.730865 -0.668042 2 6 0 -2.076214 0.730713 -0.668101 3 6 0 -1.464643 1.419826 0.308013 4 6 0 -0.801204 0.771385 1.486235 5 6 0 -0.801176 -0.771249 1.486320 6 6 0 -1.464534 -1.419845 0.308138 7 1 0 -2.577306 -1.223445 -1.497570 8 1 0 -2.577425 1.223182 -1.497662 9 1 0 -1.422310 2.508177 0.304642 10 1 0 -1.422107 -2.508193 0.304859 11 1 0 -1.299840 -1.135415 2.409233 12 1 0 0.245114 -1.145168 1.544481 13 1 0 -1.299831 1.135634 2.409135 14 1 0 0.245075 1.145351 1.544299 15 6 0 2.410151 0.000100 0.397457 16 6 0 0.923011 0.672250 -1.207922 17 6 0 0.923060 -0.672407 -1.207816 18 1 0 2.198042 0.000179 1.473382 19 1 0 0.435393 1.449783 -1.754134 20 1 0 0.435504 -1.450061 -1.753912 21 1 0 3.471325 0.000113 0.113687 22 8 0 1.773296 1.165780 -0.201408 23 8 0 1.773373 -1.165719 -0.201220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461578 0.000000 3 C 2.439692 1.342273 0.000000 4 C 2.919444 2.503691 1.499611 0.000000 5 C 2.503691 2.919442 2.574763 1.542634 0.000000 6 C 1.342273 2.439692 2.839671 2.574763 1.499611 7 H 1.087156 2.181248 3.388957 4.004619 3.501817 8 H 2.181248 1.087156 2.130121 3.501817 4.004618 9 H 3.444563 2.129131 1.089179 2.190521 3.540735 10 H 2.129132 3.444563 3.928250 3.540735 2.190521 11 H 3.199366 3.681736 3.312331 2.176339 1.110429 12 H 3.233446 3.715241 3.321342 2.184341 1.112618 13 H 3.681780 3.199392 2.126649 1.110428 2.176338 14 H 3.715202 3.233423 2.127645 1.112619 2.184343 15 C 4.668673 4.668692 4.127669 3.477516 3.477531 16 C 3.354874 3.047979 2.925375 3.200191 3.509337 17 C 3.047957 3.354949 3.517997 3.509349 3.200176 18 H 4.836202 4.836206 4.097406 3.096837 3.096865 19 H 3.498953 2.829257 2.804190 3.534032 4.118571 20 H 2.829270 3.499070 4.012274 4.118594 3.534016 21 H 5.649772 5.649793 5.139759 4.553378 4.553392 22 O 4.316625 3.902027 3.287597 3.103504 3.637089 23 O 3.902033 4.316683 4.174818 3.637076 3.103498 6 7 8 9 10 6 C 0.000000 7 H 2.130121 0.000000 8 H 3.388957 2.446627 0.000000 9 H 3.928250 4.301975 2.496758 0.000000 10 H 1.089179 2.496760 4.301976 5.016370 0.000000 11 H 2.126646 4.111299 4.739096 4.209521 2.515524 12 H 2.127648 4.150453 4.778121 4.202907 2.484779 13 H 3.312368 4.739149 4.111322 2.515504 4.209561 14 H 3.321308 4.778074 4.150432 2.484797 4.202867 15 C 4.127639 5.473840 5.473876 4.581138 4.581082 16 C 3.517907 3.991212 3.555352 3.340511 4.231229 17 C 2.925301 3.555301 3.991323 4.231360 3.340375 18 H 4.097404 5.755672 5.755685 4.556638 4.556628 19 H 4.012163 4.035880 3.032193 2.968133 4.832735 20 H 2.804123 3.032176 4.036042 4.832884 2.967979 21 H 5.139727 6.378023 6.378065 5.502228 5.502165 22 O 4.174762 5.129929 4.540081 3.502858 4.895404 23 O 3.287563 4.540073 5.130015 4.895488 3.502777 11 12 13 14 15 11 H 0.000000 12 H 1.770529 0.000000 13 H 2.271049 2.887306 0.000000 14 H 2.887345 2.290518 1.770528 0.000000 15 C 4.370431 2.704568 4.370384 2.704515 0.000000 16 C 4.614383 3.367235 4.270697 2.873698 2.289238 17 C 4.270680 2.873718 4.614390 3.367201 2.289238 18 H 3.794808 2.265127 3.794734 2.265066 1.096633 19 H 5.198837 4.201290 4.521337 3.317915 3.260460 20 H 4.521305 3.317922 5.198862 4.201264 3.260458 21 H 5.415069 3.710428 5.415018 3.710379 1.098461 22 O 4.642748 3.274744 4.032363 2.320209 1.457064 23 O 4.032372 2.320231 4.642711 3.274687 1.457063 16 17 18 19 20 16 C 0.000000 17 C 1.344657 0.000000 18 H 3.044137 3.044138 0.000000 19 H 1.068025 2.244988 3.952865 0.000000 20 H 2.244989 1.068025 3.952868 2.899845 0.000000 21 H 2.948274 2.948272 1.862799 3.848010 3.848005 22 O 1.406992 2.261568 2.084216 2.069202 3.323038 23 O 2.261569 1.406992 2.084215 3.323039 2.069202 21 22 23 21 H 0.000000 22 O 2.083595 0.000000 23 O 2.083595 2.331499 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694801 0.9476259 0.9062563 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2407700153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000384 0.000000 0.000224 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.532178579410E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001104573 -0.000023221 0.000347873 2 6 -0.001104351 0.000023215 0.000347679 3 6 -0.003008686 0.000047213 0.001422772 4 6 -0.001725846 0.000010712 0.000684353 5 6 -0.001725819 -0.000010725 0.000684420 6 6 -0.003009014 -0.000047267 0.001423014 7 1 -0.000056922 0.000001432 0.000007246 8 1 -0.000056879 -0.000001436 0.000007215 9 1 -0.000409268 -0.000016386 0.000211764 10 1 -0.000409328 0.000016383 0.000211797 11 1 -0.000001263 -0.000005266 0.000108272 12 1 -0.000143862 0.000021817 -0.000099805 13 1 -0.000001291 0.000005283 0.000108248 14 1 -0.000143869 -0.000021833 -0.000099784 15 6 0.001194321 0.000000047 0.000071523 16 6 0.002729107 -0.000002967 -0.001405656 17 6 0.002729076 0.000002987 -0.001405672 18 1 -0.000043702 -0.000000016 -0.000036373 19 1 0.000234914 -0.000000863 -0.000125662 20 1 0.000234891 0.000000866 -0.000125652 21 1 0.000123493 0.000000025 0.000152115 22 8 0.002849287 -0.000001355 -0.001244662 23 8 0.002849585 0.000001355 -0.001245024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009014 RMS 0.001021898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003916150 at pt 47 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.92650 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.081570 -0.730891 -0.666428 2 6 0 -2.081632 0.730739 -0.666489 3 6 0 -1.478111 1.420002 0.314348 4 6 0 -0.809255 0.771379 1.489325 5 6 0 -0.809227 -0.771243 1.489410 6 6 0 -1.478004 -1.420021 0.314474 7 1 0 -2.580928 -1.223402 -1.497104 8 1 0 -2.581044 1.223139 -1.497197 9 1 0 -1.443697 2.508626 0.315638 10 1 0 -1.443498 -2.508643 0.315856 11 1 0 -1.300958 -1.135914 2.415654 12 1 0 0.238001 -1.144241 1.539579 13 1 0 -1.300950 1.136134 2.415554 14 1 0 0.237961 1.144423 1.539398 15 6 0 2.415760 0.000100 0.397727 16 6 0 0.935365 0.672228 -1.214133 17 6 0 0.935413 -0.672385 -1.214028 18 1 0 2.195633 0.000179 1.472094 19 1 0 0.447895 1.449694 -1.760589 20 1 0 0.448005 -1.449972 -1.760366 21 1 0 3.478969 0.000114 0.121813 22 8 0 1.783276 1.165803 -0.205757 23 8 0 1.783354 -1.165742 -0.205570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461630 0.000000 3 C 2.439759 1.342148 0.000000 4 C 2.919396 2.503622 1.499550 0.000000 5 C 2.503622 2.919394 2.574826 1.542622 0.000000 6 C 1.342148 2.439759 2.840023 2.574827 1.499550 7 H 1.087174 2.181258 3.388974 4.004589 3.501805 8 H 2.181258 1.087174 2.130003 3.501805 4.004587 9 H 3.444678 2.128947 1.089169 2.190453 3.540881 10 H 2.128948 3.444678 3.928797 3.540881 2.190453 11 H 3.205095 3.686930 3.313544 2.176609 1.110276 12 H 3.227651 3.709849 3.319875 2.183774 1.112802 13 H 3.686972 3.205120 2.127682 1.110275 2.176608 14 H 3.709811 3.227628 2.126404 1.112803 2.183776 15 C 4.678969 4.678987 4.145516 3.491014 3.491029 16 C 3.372035 3.066856 2.953014 3.219039 3.526522 17 C 3.066835 3.372109 3.541062 3.526533 3.219025 18 H 4.837582 4.837587 4.105200 3.102321 3.102350 19 H 3.514304 2.848237 2.831209 3.549996 4.132240 20 H 2.848250 3.514418 4.031267 4.132263 3.549979 21 H 5.663505 5.663525 5.160019 4.566596 4.566611 22 O 4.329746 3.916512 3.312367 3.122513 3.653329 23 O 3.916519 4.329804 4.194466 3.653317 3.122509 6 7 8 9 10 6 C 0.000000 7 H 2.130003 0.000000 8 H 3.388974 2.446541 0.000000 9 H 3.928797 4.302018 2.496479 0.000000 10 H 1.089169 2.496480 4.302019 5.017269 0.000000 11 H 2.127679 4.117724 4.744909 4.208696 2.512738 12 H 2.126407 4.144160 4.772160 4.203520 2.487273 13 H 3.313580 4.744960 4.117746 2.512719 4.208735 14 H 3.319841 4.772114 4.144140 2.487291 4.203480 15 C 4.145488 5.482174 5.482209 4.603787 4.603733 16 C 3.540974 4.004722 3.570541 3.372313 4.256500 17 C 2.952942 3.570491 4.004831 4.256627 3.372181 18 H 4.105199 5.755764 5.755777 4.568854 4.568845 19 H 4.031159 4.048288 3.048799 3.001695 4.853598 20 H 2.831143 3.048782 4.048447 4.853744 3.001543 21 H 5.159989 6.390636 6.390676 5.528367 5.528308 22 O 4.194410 5.140248 4.551747 3.533891 4.917896 23 O 3.312335 4.551741 5.140334 4.917977 3.533814 11 12 13 14 15 11 H 0.000000 12 H 1.770867 0.000000 13 H 2.272049 2.887181 0.000000 14 H 2.887219 2.288663 1.770866 0.000000 15 C 4.379103 2.712190 4.379056 2.712138 0.000000 16 C 4.630969 3.371766 4.288466 2.879457 2.289414 17 C 4.288450 2.879476 4.630975 3.371733 2.289414 18 H 3.795676 2.268606 3.795604 2.268547 1.096685 19 H 5.213910 4.202816 4.538386 3.320719 3.260697 20 H 4.538353 3.320725 5.213934 4.202791 3.260696 21 H 5.422173 3.717994 5.422123 3.717946 1.098427 22 O 4.656415 3.281825 4.047790 2.331099 1.457084 23 O 4.047800 2.331121 4.656378 3.281770 1.457083 16 17 18 19 20 16 C 0.000000 17 C 1.344612 0.000000 18 H 3.042325 3.042325 0.000000 19 H 1.068034 2.244911 3.950433 0.000000 20 H 2.244911 1.068033 3.950435 2.899667 0.000000 21 H 2.950663 2.950661 1.862849 3.851251 3.851246 22 O 1.406909 2.261508 2.084203 2.069140 3.322957 23 O 2.261508 1.406909 2.084202 3.322957 2.069140 21 22 23 21 H 0.000000 22 O 2.083629 0.000000 23 O 2.083629 2.331545 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664782 0.9391549 0.8992320 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7010118321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000410 0.000000 0.000230 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.538244832978E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001113863 -0.000017537 0.000357592 2 6 -0.001113679 0.000017522 0.000357434 3 6 -0.002595328 0.000029546 0.001183009 4 6 -0.001598608 0.000008906 0.000606826 5 6 -0.001598586 -0.000008918 0.000606879 6 6 -0.002595607 -0.000029591 0.001183216 7 1 -0.000065554 0.000001160 0.000013001 8 1 -0.000065518 -0.000001164 0.000012975 9 1 -0.000339944 -0.000015006 0.000170655 10 1 -0.000339995 0.000015004 0.000170683 11 1 -0.000021956 -0.000004421 0.000089347 12 1 -0.000134493 0.000018202 -0.000071920 13 1 -0.000021980 0.000004435 0.000089328 14 1 -0.000134497 -0.000018215 -0.000071902 15 6 0.001131650 0.000000037 0.000041715 16 6 0.002393932 -0.000001933 -0.001166192 17 6 0.002393924 0.000001963 -0.001166222 18 1 -0.000035005 -0.000000014 -0.000038277 19 1 0.000206327 -0.000000700 -0.000104807 20 1 0.000206311 0.000000704 -0.000104801 21 1 0.000112593 0.000000022 0.000136532 22 8 0.002664820 0.000002530 -0.001147385 23 8 0.002665059 -0.000002532 -0.001147684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665059 RMS 0.000914179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003670488 at pt 47 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.18417 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.087689 -0.730911 -0.664556 2 6 0 -2.087750 0.730759 -0.664617 3 6 0 -1.491189 1.420123 0.320253 4 6 0 -0.817620 0.771376 1.492394 5 6 0 -0.817591 -0.771240 1.492479 6 6 0 -1.491084 -1.420143 0.320380 7 1 0 -2.585506 -1.223363 -1.496213 8 1 0 -2.585620 1.223099 -1.496308 9 1 0 -1.463661 2.508919 0.325565 10 1 0 -1.463464 -2.508936 0.325785 11 1 0 -1.303267 -1.136366 2.421576 12 1 0 0.230431 -1.143355 1.535636 13 1 0 -1.303261 1.136587 2.421474 14 1 0 0.230391 1.143537 1.535455 15 6 0 2.421753 0.000100 0.397875 16 6 0 0.947574 0.672210 -1.219919 17 6 0 0.947622 -0.672367 -1.219814 18 1 0 2.193515 0.000178 1.470602 19 1 0 0.460240 1.449612 -1.766607 20 1 0 0.460349 -1.449889 -1.766385 21 1 0 3.486957 0.000115 0.129927 22 8 0 1.793752 1.165841 -0.210244 23 8 0 1.793831 -1.165780 -0.210058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461670 0.000000 3 C 2.439797 1.342042 0.000000 4 C 2.919311 2.503513 1.499494 0.000000 5 C 2.503513 2.919310 2.574864 1.542617 0.000000 6 C 1.342042 2.439797 2.840266 2.574864 1.499494 7 H 1.087191 2.181262 3.388967 4.004519 3.501745 8 H 2.181262 1.087191 2.129904 3.501745 4.004518 9 H 3.444743 2.128803 1.089157 2.190414 3.540980 10 H 2.128804 3.444743 3.929161 3.540980 2.190414 11 H 3.209972 3.691362 3.314590 2.176859 1.110143 12 H 3.222519 3.705047 3.318517 2.183226 1.112961 13 H 3.691403 3.209996 2.128577 1.110143 2.176858 14 H 3.705010 3.222496 2.125336 1.112961 2.183228 15 C 4.690224 4.690241 4.163365 3.505192 3.505207 16 C 3.389690 3.086257 2.979777 3.237651 3.543510 17 C 3.086236 3.389763 3.563443 3.543521 3.237637 18 H 4.839638 4.839642 4.112979 3.108400 3.108428 19 H 3.530034 2.867645 2.857260 3.565672 4.145682 20 H 2.867657 3.530146 4.049634 4.145704 3.565655 21 H 5.678228 5.678248 5.180211 4.580452 4.580466 22 O 4.343921 3.932151 3.337204 3.142267 3.670241 23 O 3.932160 4.343979 4.214201 3.670230 3.142264 6 7 8 9 10 6 C 0.000000 7 H 2.129904 0.000000 8 H 3.388967 2.446462 0.000000 9 H 3.929161 4.302016 2.496267 0.000000 10 H 1.089157 2.496268 4.302016 5.017856 0.000000 11 H 2.128574 4.123199 4.749876 4.207979 2.510369 12 H 2.125340 4.138599 4.766858 4.203966 2.489544 13 H 3.314625 4.749925 4.123220 2.510351 4.208018 14 H 3.318484 4.766812 4.138579 2.489561 4.203927 15 C 4.163338 5.491545 5.491579 4.625564 4.625513 16 C 3.563357 4.018978 3.586549 3.402363 4.280420 17 C 2.979707 3.586501 4.019085 4.280545 3.402234 18 H 4.112978 5.756568 5.756581 4.580374 4.580366 19 H 4.049527 4.061339 3.066209 3.033268 4.873278 20 H 2.857195 3.066193 4.061495 4.873421 3.033119 21 H 5.180183 6.404376 6.404414 5.553466 5.553410 22 O 4.214145 5.151690 4.564662 3.563943 4.939713 23 O 3.337174 4.564658 5.151774 4.939793 3.563870 11 12 13 14 15 11 H 0.000000 12 H 1.771205 0.000000 13 H 2.272952 2.887050 0.000000 14 H 2.887087 2.286892 1.771205 0.000000 15 C 4.388929 2.721008 4.388882 2.720957 0.000000 16 C 4.647334 3.376929 4.306002 2.885929 2.289583 17 C 4.305986 2.885948 4.647340 3.376897 2.289582 18 H 3.797837 2.272795 3.797766 2.272737 1.096740 19 H 5.228586 4.204890 4.554992 3.324174 3.260919 20 H 4.554959 3.324179 5.228608 4.204865 3.260919 21 H 5.430423 3.726728 5.430373 3.726680 1.098388 22 O 4.670992 3.290054 4.064270 2.343515 1.457101 23 O 4.064281 2.343538 4.670957 3.290001 1.457101 16 17 18 19 20 16 C 0.000000 17 C 1.344576 0.000000 18 H 3.040214 3.040214 0.000000 19 H 1.068043 2.244842 3.947737 0.000000 20 H 2.244842 1.068043 3.947739 2.899501 0.000000 21 H 2.953347 2.953346 1.862902 3.854723 3.854719 22 O 1.406816 2.261454 2.084185 2.069069 3.322887 23 O 2.261454 1.406816 2.084184 3.322888 2.069069 21 22 23 21 H 0.000000 22 O 2.083644 0.000000 23 O 2.083645 2.331620 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7638119 0.9306147 0.8920440 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1573478743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000433 0.000000 0.000233 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.543625967095E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001114094 -0.000012509 0.000358680 2 6 -0.001113940 0.000012488 0.000358547 3 6 -0.002231355 0.000018422 0.000974570 4 6 -0.001466121 0.000007144 0.000529427 5 6 -0.001466105 -0.000007156 0.000529472 6 6 -0.002231591 -0.000018462 0.000974746 7 1 -0.000072757 0.000000924 0.000017487 8 1 -0.000072727 -0.000000929 0.000017466 9 1 -0.000280193 -0.000012537 0.000135661 10 1 -0.000280236 0.000012537 0.000135685 11 1 -0.000036796 -0.000003641 0.000073239 12 1 -0.000123982 0.000014892 -0.000049814 13 1 -0.000036815 0.000003653 0.000073224 14 1 -0.000123985 -0.000014902 -0.000049798 15 6 0.001073572 0.000000029 0.000014305 16 6 0.002096630 -0.000001158 -0.000959594 17 6 0.002096628 0.000001194 -0.000959625 18 1 -0.000024964 -0.000000012 -0.000039057 19 1 0.000180362 -0.000000542 -0.000086222 20 1 0.000180350 0.000000547 -0.000086219 21 1 0.000102561 0.000000018 0.000119979 22 8 0.002472683 0.000004333 -0.001040955 23 8 0.002472874 -0.000004334 -0.001041204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472874 RMS 0.000816532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003412158 at pt 47 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.44184 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.094545 -0.730926 -0.662434 2 6 0 -2.094605 0.730773 -0.662496 3 6 0 -1.503865 1.420207 0.325707 4 6 0 -0.826228 0.771376 1.495391 5 6 0 -0.826200 -0.771240 1.495477 6 6 0 -1.503761 -1.420227 0.325835 7 1 0 -2.591116 -1.223327 -1.494887 8 1 0 -2.591229 1.223063 -1.494983 9 1 0 -1.482183 2.509100 0.334410 10 1 0 -1.481989 -2.509117 0.334632 11 1 0 -1.306664 -1.136764 2.426990 12 1 0 0.222491 -1.142520 1.532570 13 1 0 -1.306659 1.136986 2.426887 14 1 0 0.222450 1.142701 1.532391 15 6 0 2.428169 0.000100 0.397878 16 6 0 0.959628 0.672195 -1.225262 17 6 0 0.959676 -0.672352 -1.225157 18 1 0 2.191883 0.000177 1.468918 19 1 0 0.472385 1.449536 -1.772139 20 1 0 0.472493 -1.449813 -1.771916 21 1 0 3.495289 0.000117 0.137852 22 8 0 1.804672 1.165887 -0.214805 23 8 0 1.804752 -1.165826 -0.214620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461699 0.000000 3 C 2.439815 1.341952 0.000000 4 C 2.919203 2.503378 1.499445 0.000000 5 C 2.503378 2.919202 2.574884 1.542615 0.000000 6 C 1.341952 2.439814 2.840433 2.574885 1.499445 7 H 1.087207 2.181262 3.388944 4.004426 3.501654 8 H 2.181262 1.087207 2.129821 3.501654 4.004425 9 H 3.444772 2.128691 1.089144 2.190396 3.541047 10 H 2.128692 3.444772 3.929395 3.541047 2.190396 11 H 3.214032 3.695060 3.315476 2.177084 1.110032 12 H 3.218091 3.700875 3.317287 2.182703 1.113094 13 H 3.695100 3.214055 2.129334 1.110032 2.177083 14 H 3.700838 3.218067 2.124444 1.113094 2.182704 15 C 4.702510 4.702527 4.181244 3.520014 3.520029 16 C 3.407858 3.106200 3.005632 3.255929 3.560212 17 C 3.106181 3.407930 3.585111 3.560223 3.255915 18 H 4.842586 4.842590 4.120919 3.115196 3.115223 19 H 3.546123 2.887449 2.882252 3.580928 4.158783 20 H 2.887461 3.546232 4.067312 4.158804 3.580910 21 H 5.693955 5.693973 5.200335 4.594917 4.594932 22 O 4.359148 3.948938 3.362031 3.162601 3.687684 23 O 3.948948 4.359205 4.233966 3.687675 3.162600 6 7 8 9 10 6 C 0.000000 7 H 2.129821 0.000000 8 H 3.388944 2.446390 0.000000 9 H 3.929395 4.301984 2.496108 0.000000 10 H 1.089144 2.496109 4.301985 5.018217 0.000000 11 H 2.129331 4.127763 4.754026 4.207377 2.508396 12 H 2.124447 4.133813 4.762256 4.204263 2.491564 13 H 3.315510 4.754073 4.127783 2.508379 4.207414 14 H 3.317255 4.762211 4.133793 2.491581 4.204226 15 C 4.181219 5.502050 5.502082 4.646500 4.646451 16 C 3.585027 4.034041 3.603441 3.430632 4.302966 17 C 3.005564 3.603395 4.034146 4.303088 3.430507 18 H 4.120919 5.758314 5.758326 4.591357 4.591350 19 H 4.067208 4.075058 3.084450 3.062770 4.891727 20 H 2.882189 3.084435 4.075211 4.891867 3.062625 21 H 5.200309 6.419266 6.419302 5.577532 5.577479 22 O 4.233911 5.164292 4.578872 3.592948 4.960814 23 O 3.362004 4.578869 5.164375 4.960893 3.592878 11 12 13 14 15 11 H 0.000000 12 H 1.771535 0.000000 13 H 2.273750 2.886910 0.000000 14 H 2.886947 2.285221 1.771534 0.000000 15 C 4.399856 2.730957 4.399810 2.730906 0.000000 16 C 4.663407 3.382633 4.323226 2.893001 2.289740 17 C 4.323212 2.893020 4.663412 3.382602 2.289739 18 H 3.801365 2.277787 3.801295 2.277730 1.096794 19 H 5.242771 4.207410 4.571050 3.328142 3.261124 20 H 4.571019 3.328146 5.242791 4.207386 3.261123 21 H 5.439798 3.736585 5.439748 3.736537 1.098344 22 O 4.686331 3.299297 4.081637 2.357256 1.457116 23 O 4.081649 2.357279 4.686297 3.299246 1.457116 16 17 18 19 20 16 C 0.000000 17 C 1.344548 0.000000 18 H 3.037872 3.037873 0.000000 19 H 1.068053 2.244783 3.944840 0.000000 20 H 2.244783 1.068053 3.944842 2.899349 0.000000 21 H 2.956239 2.956238 1.862955 3.858346 3.858342 22 O 1.406718 2.261406 2.084163 2.068994 3.322828 23 O 2.261406 1.406718 2.084162 3.322828 2.068993 21 22 23 21 H 0.000000 22 O 2.083644 0.000000 23 O 2.083645 2.331714 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614959 0.9220296 0.8847100 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6111287306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000452 0.000000 0.000234 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.548396232475E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001103973 -0.000008266 0.000352089 2 6 -0.001103844 0.000008238 0.000351981 3 6 -0.001914782 0.000011777 0.000795731 4 6 -0.001330942 0.000005551 0.000453061 5 6 -0.001330935 -0.000005560 0.000453099 6 6 -0.001914980 -0.000011810 0.000795882 7 1 -0.000078340 0.000000718 0.000020781 8 1 -0.000078317 -0.000000722 0.000020764 9 1 -0.000229661 -0.000009682 0.000106453 10 1 -0.000229697 0.000009682 0.000106475 11 1 -0.000046279 -0.000002928 0.000059539 12 1 -0.000112862 0.000011946 -0.000033144 13 1 -0.000046294 0.000002936 0.000059527 14 1 -0.000112863 -0.000011954 -0.000033132 15 6 0.001019839 0.000000022 -0.000010819 16 6 0.001833194 -0.000000569 -0.000781595 17 6 0.001833190 0.000000611 -0.000781626 18 1 -0.000014119 -0.000000011 -0.000038673 19 1 0.000156977 -0.000000397 -0.000069832 20 1 0.000156970 0.000000402 -0.000069833 21 1 0.000093633 0.000000015 0.000102904 22 8 0.002276967 0.000004710 -0.000929712 23 8 0.002277119 -0.000004709 -0.000929918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277119 RMS 0.000728132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003176419 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.69951 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.102159 -0.730937 -0.660080 2 6 0 -2.102218 0.730784 -0.660143 3 6 0 -1.516146 1.420264 0.330699 4 6 0 -0.835002 0.771377 1.498257 5 6 0 -0.834973 -0.771241 1.498343 6 6 0 -1.516043 -1.420284 0.330828 7 1 0 -2.597814 -1.223295 -1.493125 8 1 0 -2.597925 1.223030 -1.493223 9 1 0 -1.499306 2.509204 0.342193 10 1 0 -1.499115 -2.509222 0.342416 11 1 0 -1.310997 -1.137107 2.431893 12 1 0 0.214277 -1.141742 1.530252 13 1 0 -1.310993 1.137329 2.431789 14 1 0 0.214237 1.141922 1.530073 15 6 0 2.435052 0.000100 0.397715 16 6 0 0.971514 0.672184 -1.230144 17 6 0 0.971563 -0.672341 -1.230039 18 1 0 2.190951 0.000176 1.467054 19 1 0 0.484287 1.449468 -1.777136 20 1 0 0.484395 -1.449744 -1.776913 21 1 0 3.503972 0.000118 0.145398 22 8 0 1.815978 1.165939 -0.219371 23 8 0 1.816058 -1.165878 -0.219187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461721 0.000000 3 C 2.439819 1.341875 0.000000 4 C 2.919084 2.503232 1.499401 0.000000 5 C 2.503233 2.919083 2.574895 1.542618 0.000000 6 C 1.341875 2.439819 2.840548 2.574895 1.499401 7 H 1.087223 2.181261 3.388914 4.004321 3.501548 8 H 2.181261 1.087223 2.129750 3.501548 4.004320 9 H 3.444778 2.128604 1.089131 2.190394 3.541093 10 H 2.128605 3.444778 3.929540 3.541093 2.190394 11 H 3.217329 3.698071 3.316210 2.177282 1.109942 12 H 3.214372 3.697341 3.316198 2.182209 1.113201 13 H 3.698109 3.217352 2.129957 1.109942 2.177282 14 H 3.697305 3.214349 2.123723 1.113201 2.182210 15 C 4.715891 4.715907 4.199205 3.535436 3.535451 16 C 3.426541 3.126686 3.030562 3.273760 3.576522 17 C 3.126667 3.426612 3.606049 3.576534 3.273747 18 H 4.846650 4.846654 4.129228 3.122838 3.122865 19 H 3.562538 2.907608 2.906123 3.595626 4.171421 20 H 2.907621 3.562646 4.084255 4.171441 3.595609 21 H 5.710686 5.710704 5.220416 4.609963 4.609978 22 O 4.375403 3.966850 3.386784 3.183334 3.705502 23 O 3.966861 4.375461 4.253715 3.705494 3.183334 6 7 8 9 10 6 C 0.000000 7 H 2.129751 0.000000 8 H 3.388914 2.446325 0.000000 9 H 3.929540 4.301936 2.495988 0.000000 10 H 1.089131 2.495989 4.301937 5.018426 0.000000 11 H 2.129955 4.131475 4.757411 4.206886 2.506790 12 H 2.123726 4.129808 4.758364 4.204434 2.493324 13 H 3.316243 4.757457 4.131495 2.506773 4.206923 14 H 3.316166 4.758320 4.129788 2.493341 4.204397 15 C 4.199180 5.513775 5.513806 4.666675 4.666629 16 C 3.605967 4.049951 3.621262 3.457143 4.324153 17 C 3.030496 3.621218 4.050054 4.324273 3.457021 18 H 4.129228 5.761234 5.761245 4.602014 4.602008 19 H 4.084153 4.089458 3.103532 3.090184 4.908931 20 H 2.906061 3.103519 4.089609 4.909069 3.090042 21 H 5.220391 6.435316 6.435351 5.600628 5.600578 22 O 4.253660 5.178073 4.594398 3.620887 4.981189 23 O 3.386759 4.594397 5.178156 4.981266 3.620821 11 12 13 14 15 11 H 0.000000 12 H 1.771846 0.000000 13 H 2.274436 2.886760 0.000000 14 H 2.886796 2.283665 1.771846 0.000000 15 C 4.411802 2.741949 4.411757 2.741899 0.000000 16 C 4.679092 3.388734 4.340040 2.900503 2.289882 17 C 4.340026 2.900521 4.679097 3.388704 2.289882 18 H 3.806307 2.283684 3.806238 2.283628 1.096846 19 H 5.256361 4.210236 4.586448 3.332438 3.261307 20 H 4.586417 3.332442 5.256381 4.210212 3.261307 21 H 5.450254 3.747500 5.450204 3.747453 1.098296 22 O 4.702253 3.309383 4.099684 2.372068 1.457129 23 O 4.099698 2.372091 4.702221 3.309333 1.457129 16 17 18 19 20 16 C 0.000000 17 C 1.344525 0.000000 18 H 3.035374 3.035374 0.000000 19 H 1.068064 2.244732 3.941816 0.000000 20 H 2.244732 1.068064 3.941818 2.899212 0.000000 21 H 2.959245 2.959244 1.863007 3.862027 3.862024 22 O 1.406618 2.261362 2.084139 2.068918 3.322777 23 O 2.261362 1.406618 2.084138 3.322778 2.068918 21 22 23 21 H 0.000000 22 O 2.083632 0.000000 23 O 2.083632 2.331816 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7595469 0.9134256 0.8772499 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0639290974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000466 0.000000 0.000231 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.552622805866E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.49D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001083090 -0.000004880 0.000339098 2 6 -0.001082986 0.000004847 0.000339010 3 6 -0.001642819 0.000008001 0.000644256 4 6 -0.001195705 0.000004214 0.000378697 5 6 -0.001195707 -0.000004223 0.000378732 6 6 -0.001642985 -0.000008030 0.000644384 7 1 -0.000082207 0.000000547 0.000023006 8 1 -0.000082188 -0.000000552 0.000022992 9 1 -0.000187741 -0.000006945 0.000082548 10 1 -0.000187770 0.000006945 0.000082567 11 1 -0.000051053 -0.000002275 0.000047894 12 1 -0.000101577 0.000009408 -0.000021408 13 1 -0.000051065 0.000002283 0.000047884 14 1 -0.000101577 -0.000009415 -0.000021399 15 6 0.000970079 0.000000017 -0.000033645 16 6 0.001599892 -0.000000121 -0.000628407 17 6 0.001599897 0.000000168 -0.000628442 18 1 -0.000003009 -0.000000010 -0.000037150 19 1 0.000136058 -0.000000271 -0.000055499 20 1 0.000136054 0.000000277 -0.000055502 21 1 0.000085953 0.000000013 0.000085778 22 8 0.002081715 0.000004239 -0.000817611 23 8 0.002081832 -0.000004236 -0.000817784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081832 RMS 0.000648261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002980034 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.95719 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110535 -0.730945 -0.657520 2 6 0 -2.110594 0.730791 -0.657583 3 6 0 -1.528058 1.420305 0.335230 4 6 0 -0.843854 0.771379 1.500927 5 6 0 -0.843825 -0.771243 1.501014 6 6 0 -1.527956 -1.420325 0.335360 7 1 0 -2.605635 -1.223266 -1.490938 8 1 0 -2.605744 1.223001 -1.491037 9 1 0 -1.515128 2.509261 0.348963 10 1 0 -1.514939 -2.509279 0.349188 11 1 0 -1.316071 -1.137395 2.436285 12 1 0 0.205893 -1.141026 1.528503 13 1 0 -1.316068 1.137617 2.436180 14 1 0 0.205852 1.141205 1.528325 15 6 0 2.442448 0.000101 0.397362 16 6 0 0.983217 0.672176 -1.234539 17 6 0 0.983265 -0.672332 -1.234435 18 1 0 2.190939 0.000176 1.465031 19 1 0 0.495907 1.449408 -1.781552 20 1 0 0.496015 -1.449684 -1.781330 21 1 0 3.513020 0.000119 0.152367 22 8 0 1.827607 1.165990 -0.223873 23 8 0 1.827689 -1.165929 -0.223689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461736 0.000000 3 C 2.439816 1.341810 0.000000 4 C 2.918964 2.503087 1.499363 0.000000 5 C 2.503087 2.918964 2.574900 1.542623 0.000000 6 C 1.341810 2.439816 2.840629 2.574900 1.499364 7 H 1.087239 2.181258 3.388882 4.004215 3.501438 8 H 2.181258 1.087239 2.129691 3.501438 4.004214 9 H 3.444771 2.128536 1.089119 2.190402 3.541126 10 H 2.128537 3.444771 3.929630 3.541126 2.190402 11 H 3.219939 3.700460 3.316805 2.177453 1.109872 12 H 3.211339 3.694426 3.315253 2.181747 1.113285 13 H 3.700498 3.219961 2.130457 1.109872 2.177452 14 H 3.694389 3.211317 2.123162 1.113285 2.181749 15 C 4.730419 4.730435 4.217317 3.551409 3.551424 16 C 3.445722 3.147694 3.054566 3.291018 3.592323 17 C 3.147677 3.445791 3.626254 3.592335 3.291006 18 H 4.852056 4.852059 4.138135 3.131455 3.131482 19 H 3.579236 2.928065 2.928831 3.609619 4.183469 20 H 2.928078 3.579342 4.100431 4.183489 3.609603 21 H 5.728416 5.728432 5.240500 4.625560 4.625575 22 O 4.392651 3.985842 3.411417 3.204271 3.723528 23 O 3.985854 4.392708 4.273410 3.723520 3.204273 6 7 8 9 10 6 C 0.000000 7 H 2.129691 0.000000 8 H 3.388882 2.446266 0.000000 9 H 3.929630 4.301882 2.495898 0.000000 10 H 1.089119 2.495898 4.301882 5.018539 0.000000 11 H 2.130454 4.134420 4.760103 4.206499 2.505512 12 H 2.123165 4.126557 4.755160 4.204500 2.494827 13 H 3.316838 4.760148 4.134439 2.505496 4.206535 14 H 3.315222 4.755116 4.126537 2.494843 4.204464 15 C 4.217294 5.526793 5.526824 4.686218 4.686173 16 C 3.626173 4.066730 3.640033 3.481965 4.344033 17 C 3.054502 3.639990 4.066832 4.344151 3.481846 18 H 4.138136 5.765560 5.765571 4.612597 4.612591 19 H 4.100330 4.104535 3.123444 3.115549 4.924911 20 H 2.928771 3.123432 4.104683 4.925047 3.115410 21 H 5.240476 6.452523 6.452557 5.622874 5.622827 22 O 4.273356 5.193037 4.611243 3.647793 5.000861 23 O 3.411394 4.611243 5.193119 5.000937 3.647730 11 12 13 14 15 11 H 0.000000 12 H 1.772133 0.000000 13 H 2.275012 2.886600 0.000000 14 H 2.886634 2.282231 1.772133 0.000000 15 C 4.424655 2.753876 4.424610 2.753827 0.000000 16 C 4.694275 3.395045 4.356320 2.908213 2.290009 17 C 4.356307 2.908231 4.694280 3.395015 2.290009 18 H 3.812679 2.290585 3.812611 2.290530 1.096893 19 H 5.269247 4.213184 4.601058 3.336826 3.261469 20 H 4.601028 3.336830 5.269266 4.213160 3.261468 21 H 5.461716 3.759395 5.461666 3.759348 1.098247 22 O 4.718552 3.320106 4.118177 2.387656 1.457141 23 O 4.118192 2.387681 4.718521 3.320057 1.457141 16 17 18 19 20 16 C 0.000000 17 C 1.344508 0.000000 18 H 3.032797 3.032797 0.000000 19 H 1.068075 2.244690 3.938745 0.000000 20 H 2.244690 1.068075 3.938746 2.899092 0.000000 21 H 2.962275 2.962274 1.863058 3.865676 3.865674 22 O 1.406519 2.261322 2.084113 2.068844 3.322734 23 O 2.261322 1.406519 2.084113 3.322735 2.068844 21 22 23 21 H 0.000000 22 O 2.083609 0.000000 23 O 2.083609 2.331919 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579841 0.9048286 0.8696851 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5174884953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000475 0.000000 0.000224 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.556366179542E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001051972 -0.000002380 0.000321146 2 6 -0.001051888 0.000002345 0.000321074 3 6 -0.001411790 0.000005914 0.000517481 4 6 -0.001062946 0.000003173 0.000307307 5 6 -0.001062953 -0.000003180 0.000307340 6 6 -0.001411926 -0.000005942 0.000517589 7 1 -0.000084378 0.000000412 0.000024316 8 1 -0.000084362 -0.000000417 0.000024304 9 1 -0.000153619 -0.000004642 0.000063363 10 1 -0.000153642 0.000004641 0.000063379 11 1 -0.000051892 -0.000001709 0.000038005 12 1 -0.000090474 0.000007295 -0.000013959 13 1 -0.000051900 0.000001716 0.000037997 14 1 -0.000090474 -0.000007301 -0.000013954 15 6 0.000923788 0.000000011 -0.000054055 16 6 0.001393362 0.000000221 -0.000496683 17 6 0.001393371 -0.000000171 -0.000496721 18 1 0.000007870 -0.000000010 -0.000034598 19 1 0.000117419 -0.000000171 -0.000043028 20 1 0.000117417 0.000000177 -0.000043032 21 1 0.000079554 0.000000010 0.000069066 22 8 0.001890672 0.000003385 -0.000708096 23 8 0.001890763 -0.000003378 -0.000708241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890763 RMS 0.000576285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002808767 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.21486 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119668 -0.730950 -0.654782 2 6 0 -2.119726 0.730796 -0.654846 3 6 0 -1.539645 1.420335 0.339309 4 6 0 -0.852693 0.771382 1.503333 5 6 0 -0.852665 -0.771246 1.503420 6 6 0 -1.539544 -1.420355 0.339440 7 1 0 -2.614592 -1.223240 -1.488343 8 1 0 -2.614700 1.222975 -1.488443 9 1 0 -1.529792 2.509290 0.354795 10 1 0 -1.529605 -2.509308 0.355021 11 1 0 -1.321660 -1.137630 2.440173 12 1 0 0.197443 -1.140372 1.527108 13 1 0 -1.321657 1.137853 2.440067 14 1 0 0.197402 1.140551 1.526931 15 6 0 2.450406 0.000101 0.396794 16 6 0 0.994714 0.672169 -1.238420 17 6 0 0.994762 -0.672325 -1.238316 18 1 0 2.192067 0.000175 1.462875 19 1 0 0.507204 1.449356 -1.785341 20 1 0 0.507311 -1.449632 -1.785119 21 1 0 3.522452 0.000120 0.158560 22 8 0 1.839501 1.166039 -0.228244 23 8 0 1.839583 -1.165978 -0.228061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461746 0.000000 3 C 2.439809 1.341753 0.000000 4 C 2.918850 2.502949 1.499331 0.000000 5 C 2.502949 2.918850 2.574903 1.542629 0.000000 6 C 1.341753 2.439809 2.840690 2.574903 1.499331 7 H 1.087255 2.181254 3.388851 4.004114 3.501333 8 H 2.181254 1.087255 2.129641 3.501332 4.004114 9 H 3.444757 2.128482 1.089110 2.190417 3.541152 10 H 2.128482 3.444757 3.929687 3.541152 2.190417 11 H 3.221949 3.702306 3.317278 2.177597 1.109820 12 H 3.208936 3.692081 3.314447 2.181320 1.113347 13 H 3.702342 3.221971 2.130845 1.109820 2.177596 14 H 3.692045 3.208914 2.122748 1.113347 2.181321 15 C 4.746138 4.746153 4.235668 3.567880 3.567895 16 C 3.465364 3.169184 3.077655 3.307562 3.607484 17 C 3.169168 3.465433 3.645730 3.607495 3.307550 18 H 4.859019 4.859023 4.147883 3.141172 3.141198 19 H 3.596157 2.948746 2.950351 3.622753 4.194790 20 H 2.948759 3.596263 4.115815 4.194810 3.622737 21 H 5.747130 5.747146 5.260657 4.641676 4.641692 22 O 4.410841 4.005859 3.435901 3.225217 3.741590 23 O 4.005872 4.410898 4.293030 3.741583 3.225219 6 7 8 9 10 6 C 0.000000 7 H 2.129641 0.000000 8 H 3.388851 2.446215 0.000000 9 H 3.929687 4.301828 2.495828 0.000000 10 H 1.089110 2.495829 4.301829 5.018598 0.000000 11 H 2.130842 4.136695 4.762188 4.206203 2.504516 12 H 2.122751 4.123997 4.752589 4.204485 2.496090 13 H 3.317309 4.762232 4.136714 2.504500 4.206239 14 H 3.314417 4.752546 4.123977 2.496107 4.204449 15 C 4.235646 5.541166 5.541195 4.705292 4.705249 16 C 3.645650 4.084376 3.659750 3.505207 4.362687 17 C 3.077592 3.659708 4.084476 4.362803 3.505091 18 H 4.147883 5.771516 5.771527 4.623390 4.623385 19 H 4.115715 4.120266 3.144150 3.138947 4.939713 20 H 2.950292 3.144139 4.120412 4.939846 3.138812 21 H 5.260634 6.470874 6.470907 5.644432 5.644387 22 O 4.292977 5.209170 4.629390 3.673744 5.019886 23 O 3.435880 4.629392 5.209251 5.019961 3.673684 11 12 13 14 15 11 H 0.000000 12 H 1.772391 0.000000 13 H 2.275483 2.886429 0.000000 14 H 2.886463 2.280923 1.772390 0.000000 15 C 4.438278 2.766610 4.438233 2.766562 0.000000 16 C 4.708822 3.401337 4.371922 2.915862 2.290119 17 C 4.371911 2.915880 4.708827 3.401307 2.290118 18 H 3.820470 2.298586 3.820402 2.298532 1.096935 19 H 5.281307 4.216036 4.614741 3.341029 3.261609 20 H 4.614713 3.341034 5.281326 4.216012 3.261608 21 H 5.474089 3.772179 5.474039 3.772132 1.098197 22 O 4.735006 3.331238 4.136859 2.403701 1.457151 23 O 4.136875 2.403726 4.734975 3.331191 1.457151 16 17 18 19 20 16 C 0.000000 17 C 1.344494 0.000000 18 H 3.030218 3.030219 0.000000 19 H 1.068086 2.244656 3.935707 0.000000 20 H 2.244656 1.068086 3.935709 2.898988 0.000000 21 H 2.965243 2.965242 1.863105 3.869207 3.869204 22 O 1.406424 2.261285 2.084088 2.068776 3.322698 23 O 2.261286 1.406424 2.084088 3.322698 2.068776 21 22 23 21 H 0.000000 22 O 2.083580 0.000000 23 O 2.083581 2.332017 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568295 0.8962646 0.8620372 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9736686299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000478 0.000000 0.000212 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.559680748906E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001011974 -0.000000722 0.000299723 2 6 -0.001011907 0.000000685 0.000299665 3 6 -0.001217285 0.000004696 0.000412435 4 6 -0.000934946 0.000002420 0.000239791 5 6 -0.000934960 -0.000002427 0.000239823 6 6 -0.001217395 -0.000004721 0.000412526 7 1 -0.000084978 0.000000316 0.000024885 8 1 -0.000084967 -0.000000321 0.000024875 9 1 -0.000126311 -0.000002899 0.000048242 10 1 -0.000126330 0.000002898 0.000048256 11 1 -0.000049634 -0.000001224 0.000029623 12 1 -0.000079804 0.000005597 -0.000010051 13 1 -0.000049638 0.000001230 0.000029616 14 1 -0.000079802 -0.000005603 -0.000010048 15 6 0.000880364 0.000000007 -0.000071881 16 6 0.001210554 0.000000491 -0.000383474 17 6 0.001210562 -0.000000439 -0.000383508 18 1 0.000018078 -0.000000007 -0.000031210 19 1 0.000100862 -0.000000099 -0.000032215 20 1 0.000100860 0.000000105 -0.000032219 21 1 0.000074350 0.000000008 0.000053204 22 8 0.001707115 0.000002468 -0.000603964 23 8 0.001707188 -0.000002459 -0.000604093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707188 RMS 0.000511645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002626707 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.47254 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.129537 -0.730953 -0.651900 2 6 0 -2.129594 0.730799 -0.651965 3 6 0 -1.550960 1.420359 0.342953 4 6 0 -0.861428 0.771386 1.505402 5 6 0 -0.861400 -0.771250 1.505489 6 6 0 -1.550860 -1.420380 0.343084 7 1 0 -2.624685 -1.223218 -1.485364 8 1 0 -2.624791 1.222952 -1.485466 9 1 0 -1.543475 2.509305 0.359780 10 1 0 -1.543290 -2.509324 0.360008 11 1 0 -1.327515 -1.137818 2.443564 12 1 0 0.189035 -1.139779 1.525825 13 1 0 -1.327512 1.138042 2.443457 14 1 0 0.188994 1.139957 1.525648 15 6 0 2.458974 0.000101 0.395992 16 6 0 1.005979 0.672165 -1.241753 17 6 0 1.006028 -0.672320 -1.241649 18 1 0 2.194542 0.000174 1.460613 19 1 0 0.518129 1.449312 -1.788448 20 1 0 0.518236 -1.449587 -1.788227 21 1 0 3.532293 0.000121 0.163792 22 8 0 1.851602 1.166083 -0.232422 23 8 0 1.851684 -1.166021 -0.232241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461752 0.000000 3 C 2.439801 1.341704 0.000000 4 C 2.918746 2.502824 1.499304 0.000000 5 C 2.502824 2.918746 2.574905 1.542636 0.000000 6 C 1.341704 2.439801 2.840740 2.574906 1.499304 7 H 1.087271 2.181250 3.388824 4.004024 3.501236 8 H 2.181250 1.087271 2.129600 3.501236 4.004023 9 H 3.444741 2.128437 1.089101 2.190434 3.541175 10 H 2.128438 3.444741 3.929728 3.541175 2.190434 11 H 3.223457 3.703695 3.317645 2.177715 1.109783 12 H 3.207086 3.690240 3.313771 2.180926 1.113391 13 H 3.703731 3.223479 2.131138 1.109783 2.177715 14 H 3.690204 3.207064 2.122460 1.113392 2.180928 15 C 4.763082 4.763097 4.254353 3.584793 3.584808 16 C 3.485416 3.191099 3.099843 3.323239 3.621863 17 C 3.191083 3.485484 3.664486 3.621874 3.323228 18 H 4.867742 4.867746 4.158711 3.152098 3.152124 19 H 3.613230 2.969561 2.970662 3.634860 4.205237 20 H 2.969574 3.613334 4.130386 4.205256 3.634845 21 H 5.766814 5.766829 5.280970 4.658278 4.658294 22 O 4.429918 4.026836 3.460223 3.245974 3.759517 23 O 4.026850 4.429974 4.312563 3.759511 3.245978 6 7 8 9 10 6 C 0.000000 7 H 2.129600 0.000000 8 H 3.388824 2.446170 0.000000 9 H 3.929728 4.301779 2.495773 0.000000 10 H 1.089101 2.495773 4.301779 5.018629 0.000000 11 H 2.131135 4.138408 4.763762 4.205984 2.503755 12 H 2.122463 4.122043 4.750578 4.204411 2.497145 13 H 3.317676 4.763805 4.138426 2.503739 4.206019 14 H 3.313741 4.750535 4.122024 2.497161 4.204376 15 C 4.254331 5.556941 5.556970 4.724089 4.724047 16 C 3.664407 4.102870 3.680388 3.526998 4.380215 17 C 3.099783 3.680348 4.102968 4.380329 3.526884 18 H 4.158712 5.779309 5.779320 4.634689 4.634684 19 H 4.130288 4.136611 3.165593 3.160487 4.953394 20 H 2.970606 3.165583 4.136756 4.953525 3.160355 21 H 5.280949 6.490351 6.490382 5.665496 5.665453 22 O 4.312510 5.226448 4.648811 3.698851 5.038341 23 O 3.460203 4.648813 5.226528 5.038414 3.698793 11 12 13 14 15 11 H 0.000000 12 H 1.772617 0.000000 13 H 2.275861 2.886249 0.000000 14 H 2.886283 2.279736 1.772616 0.000000 15 C 4.452517 2.780013 4.452471 2.779965 0.000000 16 C 4.722583 3.407349 4.386684 2.923149 2.290212 17 C 4.386674 2.923168 4.722587 3.407320 2.290212 18 H 3.829634 2.307770 3.829568 2.307716 1.096970 19 H 5.292406 4.218543 4.627342 3.344736 3.261728 20 H 4.627315 3.344741 5.292424 4.218519 3.261728 21 H 5.487258 3.785747 5.487207 3.785700 1.098149 22 O 4.751383 3.342538 4.155464 2.419867 1.457161 23 O 4.155482 2.419894 4.751353 3.342491 1.457161 16 17 18 19 20 16 C 0.000000 17 C 1.344484 0.000000 18 H 3.027711 3.027711 0.000000 19 H 1.068098 2.244628 3.932780 0.000000 20 H 2.244628 1.068097 3.932781 2.898899 0.000000 21 H 2.968074 2.968073 1.863149 3.872542 3.872541 22 O 1.406336 2.261251 2.084063 2.068716 3.322667 23 O 2.261252 1.406336 2.084063 3.322668 2.068716 21 22 23 21 H 0.000000 22 O 2.083549 0.000000 23 O 2.083549 2.332104 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7561075 0.8877590 0.8543283 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4344416663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000475 0.000000 0.000195 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.562615545516E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000965056 0.000000204 0.000276260 2 6 -0.000965005 -0.000000243 0.000276214 3 6 -0.001054426 0.000003829 0.000326029 4 6 -0.000813623 0.000001925 0.000176921 5 6 -0.000813643 -0.000001931 0.000176954 6 6 -0.001054514 -0.000003853 0.000326106 7 1 -0.000084227 0.000000261 0.000024899 8 1 -0.000084219 -0.000000265 0.000024892 9 1 -0.000104741 -0.000001703 0.000036501 10 1 -0.000104755 0.000001702 0.000036512 11 1 -0.000045127 -0.000000821 0.000022529 12 1 -0.000069739 0.000004282 -0.000008892 13 1 -0.000045128 0.000000827 0.000022523 14 1 -0.000069737 -0.000004287 -0.000008892 15 6 0.000839132 0.000000003 -0.000086930 16 6 0.001048760 0.000000697 -0.000286208 17 6 0.001048767 -0.000000642 -0.000286242 18 1 0.000027258 -0.000000006 -0.000027255 19 1 0.000086178 -0.000000058 -0.000022851 20 1 0.000086178 0.000000064 -0.000022856 21 1 0.000070145 0.000000006 0.000038574 22 8 0.001533732 0.000001683 -0.000507337 23 8 0.001533789 -0.000001672 -0.000507451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533789 RMS 0.000453844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002397890 at pt 47 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.73021 # 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 -2.140116 -0.730955 -0.648908 2 6 0 -2.140173 0.730801 -0.648973 3 6 0 -1.562060 1.420380 0.346177 4 6 0 -0.869963 0.771389 1.507062 5 6 0 -0.869935 -0.771254 1.507150 6 6 0 -1.561961 -1.420401 0.346309 7 1 0 -2.635898 -1.223198 -1.482028 8 1 0 -2.636004 1.222932 -1.482130 9 1 0 -1.556364 2.509314 0.364015 10 1 0 -1.556180 -2.509333 0.364245 11 1 0 -1.333379 -1.137966 2.446461 12 1 0 0.180776 -1.139243 1.524402 13 1 0 -1.333376 1.138191 2.446353 14 1 0 0.180736 1.139420 1.524224 15 6 0 2.468193 0.000101 0.394936 16 6 0 1.016980 0.672161 -1.244499 17 6 0 1.017028 -0.672316 -1.244395 18 1 0 2.198548 0.000173 1.458278 19 1 0 0.528626 1.449276 -1.790816 20 1 0 0.528733 -1.449549 -1.790595 21 1 0 3.542569 0.000121 0.167895 22 8 0 1.863856 1.166120 -0.236351 23 8 0 1.863938 -1.166058 -0.236171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461756 0.000000 3 C 2.439792 1.341662 0.000000 4 C 2.918653 2.502712 1.499280 0.000000 5 C 2.502713 2.918653 2.574908 1.542643 0.000000 6 C 1.341662 2.439792 2.840781 2.574909 1.499281 7 H 1.087287 2.181247 3.388801 4.003944 3.501152 8 H 2.181247 1.087287 2.129566 3.501152 4.003944 9 H 3.444724 2.128400 1.089095 2.190453 3.541195 10 H 2.128400 3.444724 3.929759 3.541195 2.190453 11 H 3.224561 3.704716 3.317925 2.177812 1.109759 12 H 3.205700 3.688824 3.313210 2.180566 1.113421 13 H 3.704751 3.224582 2.131353 1.109758 2.177811 14 H 3.688788 3.205678 2.122279 1.113422 2.180567 15 C 4.781272 4.781287 4.273465 3.602082 3.602097 16 C 3.505812 3.213363 3.121142 3.337886 3.635308 17 C 3.213348 3.505879 3.682525 3.635318 3.337877 18 H 4.878400 4.878404 4.170842 3.164318 3.164344 19 H 3.630364 2.990402 2.989739 3.645762 4.214653 20 H 2.990416 3.630467 4.144117 4.214672 3.645748 21 H 5.787448 5.787463 5.301524 4.675324 4.675341 22 O 4.449819 4.048704 3.484377 3.266353 3.777145 23 O 4.048718 4.449875 4.332004 3.777139 3.266359 6 7 8 9 10 6 C 0.000000 7 H 2.129566 0.000000 8 H 3.388801 2.446130 0.000000 9 H 3.929759 4.301734 2.495727 0.000000 10 H 1.089095 2.495728 4.301734 5.018647 0.000000 11 H 2.131351 4.139668 4.764924 4.205824 2.503180 12 H 2.122282 4.120597 4.749037 4.204297 2.498025 13 H 3.317956 4.764967 4.139686 2.503165 4.205859 14 H 3.313179 4.748994 4.120578 2.498041 4.204263 15 C 4.273444 5.574155 5.574183 4.742801 4.742760 16 C 3.682448 4.122175 3.701906 3.547470 4.396716 17 C 3.121083 3.701866 4.122272 4.396828 3.547359 18 H 4.170843 5.789120 5.789131 4.646779 4.646775 19 H 4.144020 4.153514 3.187695 3.180277 4.966013 20 H 2.989684 3.187686 4.153657 4.966143 3.180148 21 H 5.301503 6.510930 6.510961 5.686266 5.686225 22 O 4.331951 5.244839 4.669468 3.723239 5.056314 23 O 3.484359 4.669470 5.244918 5.056387 3.723183 11 12 13 14 15 11 H 0.000000 12 H 1.772811 0.000000 13 H 2.276158 2.886062 0.000000 14 H 2.886096 2.278662 1.772811 0.000000 15 C 4.467202 2.793935 4.467157 2.793886 0.000000 16 C 4.735391 3.412804 4.400425 2.929754 2.290290 17 C 4.400417 2.929774 4.735395 3.412774 2.290290 18 H 3.840101 2.318199 3.840034 2.318145 1.096998 19 H 5.302395 4.220437 4.638688 3.347615 3.261830 20 H 4.638662 3.347621 5.302413 4.220413 3.261830 21 H 5.501088 3.799988 5.501038 3.799941 1.098104 22 O 4.767452 3.353759 4.173724 2.435822 1.457171 23 O 4.173744 2.435851 4.767423 3.353713 1.457171 16 17 18 19 20 16 C 0.000000 17 C 1.344477 0.000000 18 H 3.025339 3.025339 0.000000 19 H 1.068110 2.244607 3.930031 0.000000 20 H 2.244607 1.068109 3.930032 2.898825 0.000000 21 H 2.970706 2.970706 1.863191 3.875622 3.875620 22 O 1.406256 2.261220 2.084039 2.068665 3.322642 23 O 2.261220 1.406256 2.084039 3.322642 2.068665 21 22 23 21 H 0.000000 22 O 2.083518 0.000000 23 O 2.083518 2.332178 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558455 0.8793378 0.8465811 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9019120322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000467 0.000000 0.000174 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.565215000997E-01 A.U. after 9 cycles NFock= 8 Conv=0.89D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000913487 0.000000541 0.000252062 2 6 -0.000913446 -0.000000577 0.000252023 3 6 -0.000918227 0.000003017 0.000255241 4 6 -0.000700467 0.000001645 0.000119291 5 6 -0.000700498 -0.000001651 0.000119326 6 6 -0.000918282 -0.000003041 0.000255298 7 1 -0.000082389 0.000000246 0.000024542 8 1 -0.000082387 -0.000000250 0.000024539 9 1 -0.000087821 -0.000000961 0.000027480 10 1 -0.000087826 0.000000960 0.000027484 11 1 -0.000039163 -0.000000494 0.000016519 12 1 -0.000060405 0.000003301 -0.000009704 13 1 -0.000039160 0.000000498 0.000016514 14 1 -0.000060403 -0.000003305 -0.000009708 15 6 0.000799403 0.000000003 -0.000099034 16 6 0.000905635 0.000000858 -0.000202689 17 6 0.000905637 -0.000000804 -0.000202714 18 1 0.000035155 -0.000000004 -0.000023047 19 1 0.000073175 -0.000000053 -0.000014738 20 1 0.000073174 0.000000058 -0.000014741 21 1 0.000066660 0.000000004 0.000025476 22 8 0.001372543 0.000001096 -0.000419665 23 8 0.001372580 -0.000001085 -0.000419754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372580 RMS 0.000402435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002112512 at pt 47 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.98788 # 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 -2.151374 -0.730956 -0.645838 2 6 0 -2.151431 0.730801 -0.645903 3 6 0 -1.572994 1.420399 0.348998 4 6 0 -0.878205 0.771393 1.508240 5 6 0 -0.878178 -0.771257 1.508328 6 6 0 -1.572895 -1.420420 0.349131 7 1 0 -2.648212 -1.223181 -1.478360 8 1 0 -2.648318 1.222914 -1.478462 9 1 0 -1.568634 2.509320 0.367590 10 1 0 -1.568451 -2.509339 0.367820 11 1 0 -1.339000 -1.138081 2.448867 12 1 0 0.172771 -1.138757 1.522588 13 1 0 -1.338997 1.138307 2.448759 14 1 0 0.172731 1.138933 1.522410 15 6 0 2.478094 0.000101 0.393614 16 6 0 1.027672 0.672159 -1.246612 17 6 0 1.027720 -0.672313 -1.246510 18 1 0 2.204234 0.000173 1.455901 19 1 0 0.538630 1.449245 -1.792379 20 1 0 0.538737 -1.449518 -1.792158 21 1 0 3.553299 0.000122 0.170735 22 8 0 1.876213 1.166150 -0.239983 23 8 0 1.876296 -1.166088 -0.239803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 C 2.439785 1.341626 0.000000 4 C 2.918572 2.502615 1.499261 0.000000 5 C 2.502616 2.918572 2.574912 1.542650 0.000000 6 C 1.341626 2.439784 2.840818 2.574912 1.499261 7 H 1.087303 2.181244 3.388782 4.003877 3.501080 8 H 2.181244 1.087303 2.129538 3.501080 4.003877 9 H 3.444708 2.128367 1.089089 2.190472 3.541215 10 H 2.128368 3.444708 3.929786 3.541215 2.190472 11 H 3.225353 3.705451 3.318135 2.177890 1.109744 12 H 3.204688 3.687752 3.312746 2.180236 1.113441 13 H 3.705486 3.225374 2.131508 1.109743 2.177889 14 H 3.687716 3.204665 2.122186 1.113442 2.180237 15 C 4.800717 4.800731 4.293082 3.619672 3.619688 16 C 3.526470 3.235890 3.141543 3.351332 3.647658 17 C 3.235875 3.526537 3.699837 3.647668 3.351323 18 H 4.891133 4.891136 4.184462 3.177884 3.177910 19 H 3.647459 3.011145 3.007537 3.655269 4.222871 20 H 3.011160 3.647561 4.156968 4.222890 3.655256 21 H 5.809007 5.809022 5.322391 4.692761 4.692778 22 O 4.470480 4.071390 3.508357 3.286173 3.794312 23 O 4.071404 4.470536 4.351345 3.794307 3.286180 6 7 8 9 10 6 C 0.000000 7 H 2.129538 0.000000 8 H 3.388782 2.446095 0.000000 9 H 3.929786 4.301696 2.495689 0.000000 10 H 1.089089 2.495690 4.301696 5.018660 0.000000 11 H 2.131505 4.140579 4.765766 4.205709 2.502749 12 H 2.122189 4.119559 4.747877 4.204162 2.498768 13 H 3.318166 4.765809 4.140597 2.502733 4.205744 14 H 3.312715 4.747834 4.119539 2.498784 4.204127 15 C 4.293061 5.592828 5.592856 4.761604 4.761563 16 C 3.699761 4.142239 3.724243 3.566737 4.412276 17 C 3.141486 3.724203 4.142335 4.412387 3.566628 18 H 4.184462 5.801096 5.801107 4.659911 4.659906 19 H 4.156871 4.170903 3.210359 3.198403 4.977614 20 H 3.007484 3.210350 4.171045 4.977743 3.198276 21 H 5.322371 6.532590 6.532620 5.706928 5.706888 22 O 4.351292 5.264305 4.691315 3.747029 5.073890 23 O 3.508340 4.691317 5.264384 5.073963 3.746974 11 12 13 14 15 11 H 0.000000 12 H 1.772976 0.000000 13 H 2.276388 2.885871 0.000000 14 H 2.885905 2.277690 1.772976 0.000000 15 C 4.482157 2.808219 4.482111 2.808170 0.000000 16 C 4.747070 3.417418 4.412956 2.935351 2.290356 17 C 4.412949 2.935373 4.747073 3.417387 2.290356 18 H 3.851767 2.329904 3.851701 2.329850 1.097020 19 H 5.311113 4.221447 4.648592 3.349328 3.261917 20 H 4.648568 3.349336 5.311130 4.221422 3.261917 21 H 5.515432 3.814777 5.515380 3.814729 1.098062 22 O 4.782990 3.364665 4.191382 2.451249 1.457181 23 O 4.191403 2.451279 4.782961 3.364618 1.457181 16 17 18 19 20 16 C 0.000000 17 C 1.344471 0.000000 18 H 3.023151 3.023151 0.000000 19 H 1.068122 2.244591 3.927514 0.000000 20 H 2.244591 1.068122 3.927515 2.898763 0.000000 21 H 2.973097 2.973096 1.863231 3.878402 3.878401 22 O 1.406184 2.261190 2.084016 2.068624 3.322621 23 O 2.261190 1.406184 2.084015 3.322621 2.068623 21 22 23 21 H 0.000000 22 O 2.083489 0.000000 23 O 2.083490 2.332238 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560730 0.8710282 0.8388198 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3783555999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000455 0.000000 0.000149 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.567519611620E-01 A.U. after 9 cycles NFock= 8 Conv=0.86D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000859571 0.000000431 0.000228267 2 6 -0.000859555 -0.000000468 0.000228247 3 6 -0.000803887 0.000002118 0.000197254 4 6 -0.000596521 0.000001545 0.000067284 5 6 -0.000596549 -0.000001551 0.000067320 6 6 -0.000803928 -0.000002140 0.000197299 7 1 -0.000079759 0.000000274 0.000023991 8 1 -0.000079754 -0.000000278 0.000023987 9 1 -0.000074526 -0.000000555 0.000020572 10 1 -0.000074533 0.000000553 0.000020580 11 1 -0.000032425 -0.000000223 0.000011394 12 1 -0.000051897 0.000002595 -0.000011784 13 1 -0.000032421 0.000000229 0.000011389 14 1 -0.000051895 -0.000002602 -0.000011789 15 6 0.000760589 -0.000000001 -0.000108131 16 6 0.000779181 0.000000970 -0.000131063 17 6 0.000779187 -0.000000918 -0.000131092 18 1 0.000041615 -0.000000004 -0.000018921 19 1 0.000061691 -0.000000084 -0.000007708 20 1 0.000061692 0.000000091 -0.000007713 21 1 0.000063580 0.000000003 0.000014124 22 8 0.001224827 0.000000684 -0.000341713 23 8 0.001224857 -0.000000671 -0.000341795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224857 RMS 0.000356997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001813772 at pt 47 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.24554 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163276 -0.730957 -0.642718 2 6 0 -2.163332 0.730801 -0.642784 3 6 0 -1.583799 1.420415 0.351426 4 6 0 -0.886063 0.771396 1.508867 5 6 0 -0.886036 -0.771260 1.508955 6 6 0 -1.583701 -1.420436 0.351559 7 1 0 -2.661603 -1.223166 -1.474380 8 1 0 -2.661708 1.222898 -1.474483 9 1 0 -1.580434 2.509326 0.370580 10 1 0 -1.580253 -2.509345 0.370811 11 1 0 -1.344144 -1.138170 2.450777 12 1 0 0.165120 -1.138315 1.520157 13 1 0 -1.344140 1.138397 2.450667 14 1 0 0.165080 1.138490 1.519977 15 6 0 2.488693 0.000101 0.392024 16 6 0 1.038004 0.672157 -1.248047 17 6 0 1.038053 -0.672310 -1.247944 18 1 0 2.211698 0.000172 1.453513 19 1 0 0.548064 1.449220 -1.793067 20 1 0 0.548171 -1.449492 -1.792848 21 1 0 3.564493 0.000122 0.172217 22 8 0 1.888628 1.166173 -0.243277 23 8 0 1.888711 -1.166111 -0.243098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 C 2.439778 1.341595 0.000000 4 C 2.918502 2.502532 1.499244 0.000000 5 C 2.502532 2.918503 2.574915 1.542657 0.000000 6 C 1.341595 2.439778 2.840851 2.574915 1.499244 7 H 1.087318 2.181242 3.388768 4.003821 3.501021 8 H 2.181242 1.087318 2.129517 3.501021 4.003821 9 H 3.444693 2.128338 1.089085 2.190490 3.541233 10 H 2.128339 3.444693 3.929810 3.541233 2.190490 11 H 3.225912 3.705973 3.318293 2.177952 1.109736 12 H 3.203966 3.686949 3.312363 2.179933 1.113455 13 H 3.706009 3.225934 2.131616 1.109735 2.177951 14 H 3.686913 3.203943 2.122162 1.113456 2.179934 15 C 4.821405 4.821419 4.313250 3.637473 3.637489 16 C 3.547301 3.258579 3.161020 3.363399 3.658749 17 C 3.258564 3.547366 3.716394 3.658759 3.363391 18 H 4.906030 4.906034 4.199700 3.192800 3.192826 19 H 3.664402 3.031658 3.023991 3.663186 4.229720 20 H 3.031672 3.664503 4.168881 4.229739 3.663175 21 H 5.831461 5.831475 5.343618 4.710514 4.710531 22 O 4.491835 4.094818 3.532146 3.305263 3.810869 23 O 4.094833 4.491891 4.370572 3.810864 3.305271 6 7 8 9 10 6 C 0.000000 7 H 2.129517 0.000000 8 H 3.388768 2.446064 0.000000 9 H 3.929810 4.301662 2.495657 0.000000 10 H 1.089084 2.495658 4.301662 5.018671 0.000000 11 H 2.131613 4.141229 4.766370 4.205624 2.502424 12 H 2.122165 4.118836 4.747015 4.204018 2.499409 13 H 3.318324 4.766412 4.141247 2.502408 4.205659 14 H 3.312332 4.746971 4.118816 2.499425 4.203983 15 C 4.313230 5.612966 5.612995 4.780634 4.780595 16 C 3.716318 4.163000 3.747327 3.584879 4.426954 17 C 3.160964 3.747288 4.163096 4.427065 3.584772 18 H 4.199701 5.815340 5.815351 4.674277 4.674271 19 H 4.168786 4.188696 3.233474 3.214918 4.988220 20 H 3.023939 3.233465 4.188837 4.988348 3.214794 21 H 5.343599 6.555302 6.555332 5.727628 5.727589 22 O 4.370520 5.284804 4.714302 3.770314 5.091136 23 O 3.532130 4.714305 5.284883 5.091209 3.770261 11 12 13 14 15 11 H 0.000000 12 H 1.773114 0.000000 13 H 2.276566 2.885677 0.000000 14 H 2.885711 2.276805 1.773114 0.000000 15 C 4.497195 2.822705 4.497148 2.822655 0.000000 16 C 4.757437 3.420919 4.424079 2.939629 2.290412 17 C 4.424073 2.939652 4.757439 3.420887 2.290412 18 H 3.864502 2.342878 3.864435 2.342825 1.097035 19 H 5.318388 4.221307 4.656859 3.349551 3.261995 20 H 4.656837 3.349561 5.318405 4.221282 3.261994 21 H 5.530123 3.829976 5.530071 3.829927 1.098026 22 O 4.797784 3.375032 4.208194 2.465856 1.457192 23 O 4.208217 2.465888 4.797755 3.374985 1.457192 16 17 18 19 20 16 C 0.000000 17 C 1.344467 0.000000 18 H 3.021183 3.021183 0.000000 19 H 1.068136 2.244580 3.925265 0.000000 20 H 2.244580 1.068136 3.925265 2.898712 0.000000 21 H 2.975219 2.975218 1.863269 3.880859 3.880858 22 O 1.406121 2.261162 2.083993 2.068593 3.322604 23 O 2.261163 1.406121 2.083993 3.322604 2.068593 21 22 23 21 H 0.000000 22 O 2.083467 0.000000 23 O 2.083467 2.332284 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568206 0.8628597 0.8310712 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8662458704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000438 0.000000 0.000121 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.569566410555E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.02D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000805269 -0.000000008 0.000205760 2 6 -0.000805262 -0.000000029 0.000205749 3 6 -0.000707288 0.000001051 0.000149675 4 6 -0.000502378 0.000001600 0.000021092 5 6 -0.000502408 -0.000001604 0.000021129 6 6 -0.000707321 -0.000001072 0.000149717 7 1 -0.000076572 0.000000341 0.000023383 8 1 -0.000076569 -0.000000345 0.000023379 9 1 -0.000063986 -0.000000374 0.000015274 10 1 -0.000063994 0.000000372 0.000015282 11 1 -0.000025460 0.000000005 0.000006973 12 1 -0.000044292 0.000002115 -0.000014545 13 1 -0.000025451 0.000000002 0.000006969 14 1 -0.000044289 -0.000002123 -0.000014554 15 6 0.000722203 -0.000000005 -0.000114254 16 6 0.000667760 0.000001055 -0.000069823 17 6 0.000667766 -0.000001001 -0.000069855 18 1 0.000046599 -0.000000004 -0.000015188 19 1 0.000051595 -0.000000159 -0.000001617 20 1 0.000051594 0.000000166 -0.000001622 21 1 0.000060590 0.000000002 0.000004620 22 8 0.001091200 0.000000357 -0.000273729 23 8 0.001091233 -0.000000344 -0.000273814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091233 RMS 0.000317118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001614585 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.50320 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.175781 -0.730957 -0.639575 2 6 0 -2.175837 0.730801 -0.639640 3 6 0 -1.594494 1.420429 0.353466 4 6 0 -0.893448 0.771399 1.508880 5 6 0 -0.893422 -0.771264 1.508969 6 6 0 -1.594397 -1.420451 0.353600 7 1 0 -2.676039 -1.223153 -1.470105 8 1 0 -2.676144 1.222884 -1.470208 9 1 0 -1.591876 2.509331 0.373046 10 1 0 -1.591695 -2.509351 0.373278 11 1 0 -1.348603 -1.138238 2.452180 12 1 0 0.157917 -1.137911 1.516908 13 1 0 -1.348597 1.138466 2.452070 14 1 0 0.157879 1.138085 1.516727 15 6 0 2.499980 0.000101 0.390170 16 6 0 1.047919 0.672156 -1.248754 17 6 0 1.047967 -0.672308 -1.248652 18 1 0 2.220981 0.000171 1.451144 19 1 0 0.556847 1.449199 -1.792813 20 1 0 0.556954 -1.449469 -1.792595 21 1 0 3.576141 0.000123 0.172294 22 8 0 1.901054 1.166190 -0.246201 23 8 0 1.901138 -1.166128 -0.246023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 C 2.439772 1.341569 0.000000 4 C 2.918443 2.502461 1.499229 0.000000 5 C 2.502461 2.918443 2.574919 1.542663 0.000000 6 C 1.341569 2.439772 2.840881 2.574919 1.499229 7 H 1.087334 2.181240 3.388757 4.003776 3.500973 8 H 2.181240 1.087334 2.129501 3.500972 4.003776 9 H 3.444679 2.128312 1.089081 2.190508 3.541251 10 H 2.128312 3.444679 3.929831 3.541251 2.190508 11 H 3.226305 3.706342 3.318409 2.178002 1.109733 12 H 3.203464 3.686353 3.312046 2.179656 1.113466 13 H 3.706378 3.226327 2.131691 1.109732 2.178002 14 H 3.686316 3.203441 2.122194 1.113467 2.179657 15 C 4.843300 4.843315 4.333982 3.655375 3.655391 16 C 3.568202 3.281320 3.179523 3.373915 3.668419 17 C 3.281306 3.568267 3.732149 3.668429 3.373909 18 H 4.923126 4.923130 4.216619 3.209017 3.209043 19 H 3.681072 3.051797 3.039015 3.669325 4.235033 20 H 3.051812 3.681173 4.179788 4.235051 3.669316 21 H 5.854760 5.854775 5.365218 4.728484 4.728502 22 O 4.513812 4.118908 3.555713 3.323464 3.826675 23 O 4.118923 4.513868 4.389660 3.826671 3.323474 6 7 8 9 10 6 C 0.000000 7 H 2.129502 0.000000 8 H 3.388757 2.446037 0.000000 9 H 3.929831 4.301633 2.495630 0.000000 10 H 1.089081 2.495630 4.301633 5.018682 0.000000 11 H 2.131688 4.141692 4.766800 4.205560 2.502174 12 H 2.122197 4.118352 4.746380 4.203876 2.499976 13 H 3.318441 4.766843 4.141711 2.502158 4.205596 14 H 3.312015 4.746336 4.118332 2.499993 4.203841 15 C 4.333962 5.634549 5.634577 4.799981 4.799941 16 C 3.732074 4.184382 3.771072 3.601939 4.440781 17 C 3.179468 3.771034 4.184477 4.440890 3.601833 18 H 4.216619 5.831897 5.831908 4.689995 4.689989 19 H 4.179693 4.206799 3.256919 3.229835 4.997830 20 H 3.038964 3.256910 4.206938 4.997957 3.229714 21 H 5.365200 6.579030 6.579060 5.748463 5.748425 22 O 4.389607 5.306287 4.738370 3.793159 5.108097 23 O 3.555698 4.738373 5.306366 5.108169 3.793107 11 12 13 14 15 11 H 0.000000 12 H 1.773228 0.000000 13 H 2.276704 2.885482 0.000000 14 H 2.885517 2.275997 1.773228 0.000000 15 C 4.512127 2.837229 4.512078 2.837178 0.000000 16 C 4.766315 3.423059 4.433603 2.942303 2.290461 17 C 4.433599 2.942329 4.766316 3.423026 2.290461 18 H 3.878141 2.357072 3.878073 2.357019 1.097045 19 H 5.324053 4.219780 4.663293 3.347988 3.262065 20 H 4.663274 3.348001 5.324069 4.219753 3.262065 21 H 5.544985 3.845434 5.544931 3.845384 1.097996 22 O 4.811644 3.384666 4.223940 2.479389 1.457204 23 O 4.223967 2.479424 4.811615 3.384619 1.457204 16 17 18 19 20 16 C 0.000000 17 C 1.344464 0.000000 18 H 3.019452 3.019452 0.000000 19 H 1.068152 2.244572 3.923300 0.000000 20 H 2.244572 1.068152 3.923301 2.898668 0.000000 21 H 2.977065 2.977065 1.863309 3.882990 3.882988 22 O 1.406066 2.261137 2.083971 2.068574 3.322591 23 O 2.261137 1.406066 2.083971 3.322591 2.068574 21 22 23 21 H 0.000000 22 O 2.083451 0.000000 23 O 2.083451 2.332318 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7581174 0.8548642 0.8233649 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3682258855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000418 0.000000 0.000090 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.571389210745E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.87D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000752180 -0.000000703 0.000185231 2 6 -0.000752177 0.000000667 0.000185220 3 6 -0.000624908 -0.000000208 0.000110468 4 6 -0.000418256 0.000001800 -0.000019280 5 6 -0.000418296 -0.000001801 -0.000019238 6 6 -0.000624927 0.000000187 0.000110501 7 1 -0.000073058 0.000000454 0.000022845 8 1 -0.000073058 -0.000000458 0.000022844 9 1 -0.000055489 -0.000000336 0.000011173 10 1 -0.000055491 0.000000334 0.000011177 11 1 -0.000018675 0.000000211 0.000003086 12 1 -0.000037647 0.000001818 -0.000017519 13 1 -0.000018664 -0.000000204 0.000003081 14 1 -0.000037644 -0.000001826 -0.000017529 15 6 0.000683925 -0.000000006 -0.000117571 16 6 0.000570018 0.000001103 -0.000017776 17 6 0.000570026 -0.000001049 -0.000017807 18 1 0.000050166 -0.000000003 -0.000012092 19 1 0.000042780 -0.000000281 0.000003649 20 1 0.000042781 0.000000287 0.000003644 21 1 0.000057426 0.000000001 -0.000003047 22 8 0.000971660 0.000000019 -0.000215489 23 8 0.000971686 -0.000000008 -0.000215571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971686 RMS 0.000282368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001688428 at pt 96 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.76084 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188845 -0.730957 -0.636425 2 6 0 -2.188901 0.730801 -0.636491 3 6 0 -1.605079 1.420442 0.355120 4 6 0 -0.900280 0.771402 1.508227 5 6 0 -0.900254 -0.771267 1.508317 6 6 0 -1.604981 -1.420465 0.355255 7 1 0 -2.691482 -1.223141 -1.465545 8 1 0 -2.691587 1.222871 -1.465648 9 1 0 -1.603027 2.509336 0.375029 10 1 0 -1.602846 -2.509356 0.375262 11 1 0 -1.352204 -1.138291 2.453062 12 1 0 0.151248 -1.137541 1.512689 13 1 0 -1.352196 1.138520 2.452951 14 1 0 0.151210 1.137713 1.512505 15 6 0 2.511922 0.000101 0.388069 16 6 0 1.057356 0.672155 -1.248696 17 6 0 1.057405 -0.672306 -1.248595 18 1 0 2.232056 0.000171 1.448821 19 1 0 0.564898 1.449180 -1.791558 20 1 0 0.565005 -1.449449 -1.791341 21 1 0 3.588215 0.000123 0.170968 22 8 0 1.913448 1.166201 -0.248737 23 8 0 1.913532 -1.166140 -0.248560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 C 2.439767 1.341547 0.000000 4 C 2.918393 2.502401 1.499216 0.000000 5 C 2.502401 2.918393 2.574923 1.542669 0.000000 6 C 1.341547 2.439767 2.840907 2.574923 1.499217 7 H 1.087350 2.181239 3.388750 4.003739 3.500935 8 H 2.181239 1.087350 2.129492 3.500934 4.003740 9 H 3.444665 2.128288 1.089077 2.190526 3.541268 10 H 2.128288 3.444665 3.929851 3.541269 2.190526 11 H 3.226580 3.706602 3.318496 2.178043 1.109733 12 H 3.203129 3.685915 3.311785 2.179402 1.113478 13 H 3.706639 3.226602 2.131741 1.109732 2.178043 14 H 3.685876 3.203105 2.122269 1.113478 2.179403 15 C 4.866338 4.866352 4.355244 3.673252 3.673270 16 C 3.589069 3.304001 3.196986 3.382723 3.676524 17 C 3.303987 3.589134 3.747041 3.676532 3.382719 18 H 4.942384 4.942389 4.235204 3.226431 3.226457 19 H 3.697354 3.071426 3.052516 3.673515 4.238659 20 H 3.071441 3.697454 4.189611 4.238678 3.673508 21 H 5.878841 5.878856 5.387162 4.746548 4.746567 22 O 4.536333 4.143572 3.579009 3.340637 3.841606 23 O 4.143587 4.536389 4.408566 3.841602 3.340649 6 7 8 9 10 6 C 0.000000 7 H 2.129492 0.000000 8 H 3.388750 2.446012 0.000000 9 H 3.929851 4.301608 2.495606 0.000000 10 H 1.089077 2.495606 4.301608 5.018692 0.000000 11 H 2.131739 4.142022 4.767108 4.205509 2.501977 12 H 2.122272 4.118048 4.745919 4.203743 2.500492 13 H 3.318528 4.767152 4.142041 2.501961 4.205546 14 H 3.311753 4.745873 4.118027 2.500509 4.203706 15 C 4.355224 5.657528 5.657556 4.819672 4.819632 16 C 3.746966 4.206300 3.795383 3.617921 4.453754 17 C 3.196932 3.795345 4.206394 4.453863 3.617817 18 H 4.235203 5.850748 5.850760 4.707101 4.707093 19 H 4.189516 4.225115 3.280568 3.243135 5.006420 20 H 3.052467 3.280559 4.225253 5.006546 3.243016 21 H 5.387143 6.603722 6.603752 5.769469 5.769431 22 O 4.408513 5.328692 4.763447 3.815585 5.124785 23 O 3.578995 4.763450 5.328771 5.124858 3.815534 11 12 13 14 15 11 H 0.000000 12 H 1.773322 0.000000 13 H 2.276811 2.885288 0.000000 14 H 2.885324 2.275254 1.773321 0.000000 15 C 4.526765 2.851627 4.526714 2.851575 0.000000 16 C 4.773542 3.423635 4.441354 2.943140 2.290506 17 C 4.441353 2.943170 4.773542 3.423599 2.290506 18 H 3.892494 2.372389 3.892426 2.372336 1.097051 19 H 5.327953 4.216667 4.667720 3.344396 3.262133 20 H 4.667704 3.344412 5.327969 4.216638 3.262133 21 H 5.559827 3.860989 5.559771 3.860937 1.097970 22 O 4.824405 3.393405 4.238432 2.491639 1.457218 23 O 4.238462 2.491678 4.824375 3.393356 1.457218 16 17 18 19 20 16 C 0.000000 17 C 1.344461 0.000000 18 H 3.017960 3.017960 0.000000 19 H 1.068168 2.244566 3.921620 0.000000 20 H 2.244566 1.068168 3.921621 2.898630 0.000000 21 H 2.978643 2.978643 1.863351 3.884806 3.884805 22 O 1.406020 2.261113 2.083949 2.068565 3.322583 23 O 2.261114 1.406020 2.083948 3.322583 2.068565 21 22 23 21 H 0.000000 22 O 2.083443 0.000000 23 O 2.083443 2.332341 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7599885 0.8470747 0.8157333 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8870101989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000395 0.000000 0.000058 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.573018659696E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000701347 -0.000001598 0.000167084 2 6 -0.000701354 0.000001564 0.000167079 3 6 -0.000554066 -0.000001674 0.000078069 4 6 -0.000344057 0.000002130 -0.000053969 5 6 -0.000344101 -0.000002128 -0.000053923 6 6 -0.000554071 0.000001654 0.000078092 7 1 -0.000069361 0.000000610 0.000022457 8 1 -0.000069363 -0.000000614 0.000022457 9 1 -0.000048498 -0.000000389 0.000007962 10 1 -0.000048499 0.000000388 0.000007965 11 1 -0.000012335 0.000000414 -0.000000395 12 1 -0.000031986 0.000001655 -0.000020384 13 1 -0.000012321 -0.000000407 -0.000000400 14 1 -0.000031984 -0.000001663 -0.000020396 15 6 0.000645685 -0.000000008 -0.000118422 16 6 0.000484854 0.000001124 0.000026013 17 6 0.000484859 -0.000001072 0.000025985 18 1 0.000052442 -0.000000003 -0.000009788 19 1 0.000035180 -0.000000451 0.000008168 20 1 0.000035181 0.000000457 0.000008163 21 1 0.000053920 0.000000000 -0.000008971 22 8 0.000865600 -0.000000424 -0.000166384 23 8 0.000865624 0.000000434 -0.000166462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865624 RMS 0.000252292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002207642 at pt 13 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.01848 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202415 -0.730957 -0.633283 2 6 0 -2.202471 0.730800 -0.633349 3 6 0 -1.615535 1.420454 0.356389 4 6 0 -0.906490 0.771405 1.506871 5 6 0 -0.906465 -0.771269 1.506962 6 6 0 -1.615437 -1.420476 0.356525 7 1 0 -2.707881 -1.223130 -1.460708 8 1 0 -2.707987 1.222859 -1.460811 9 1 0 -1.613917 2.509340 0.376559 10 1 0 -1.613737 -2.509361 0.376792 11 1 0 -1.354815 -1.138331 2.453408 12 1 0 0.145180 -1.137199 1.507389 13 1 0 -1.354804 1.138563 2.453296 14 1 0 0.145144 1.137370 1.507202 15 6 0 2.524459 0.000100 0.385746 16 6 0 1.066263 0.672154 -1.247846 17 6 0 1.066312 -0.672304 -1.247745 18 1 0 2.244835 0.000170 1.446565 19 1 0 0.572151 1.449164 -1.789263 20 1 0 0.572258 -1.449431 -1.789047 21 1 0 3.600660 0.000123 0.168292 22 8 0 1.925762 1.166208 -0.250872 23 8 0 1.925846 -1.166147 -0.250697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 C 2.439764 1.341528 0.000000 4 C 2.918351 2.502350 1.499205 0.000000 5 C 2.502351 2.918351 2.574926 1.542674 0.000000 6 C 1.341528 2.439764 2.840930 2.574926 1.499206 7 H 1.087365 2.181239 3.388746 4.003712 3.500906 8 H 2.181239 1.087365 2.129487 3.500906 4.003712 9 H 3.444653 2.128266 1.089075 2.190543 3.541285 10 H 2.128266 3.444653 3.929868 3.541285 2.190543 11 H 3.226769 3.706783 3.318560 2.178077 1.109735 12 H 3.202922 3.685600 3.311571 2.179169 1.113491 13 H 3.706821 3.226793 2.131774 1.109735 2.178076 14 H 3.685560 3.202897 2.122379 1.113492 2.179171 15 C 4.890419 4.890434 4.376964 3.690968 3.690986 16 C 3.609800 3.326510 3.213341 3.389701 3.682946 17 C 3.326496 3.609865 3.761008 3.682954 3.389698 18 H 4.963703 4.963707 4.255366 3.244886 3.244913 19 H 3.713143 3.090422 3.064411 3.675627 4.240487 20 H 3.090437 3.713242 4.198282 4.240505 3.675622 21 H 5.903615 5.903630 5.409382 4.764564 4.764584 22 O 4.559311 4.168714 3.601970 3.356662 3.855556 23 O 4.168729 4.559368 4.427238 3.855552 3.356677 6 7 8 9 10 6 C 0.000000 7 H 2.129487 0.000000 8 H 3.388746 2.445989 0.000000 9 H 3.929868 4.301586 2.495586 0.000000 10 H 1.089075 2.495586 4.301586 5.018701 0.000000 11 H 2.131771 4.142256 4.767327 4.205466 2.501819 12 H 2.122383 4.117881 4.745593 4.203623 2.500973 13 H 3.318593 4.767373 4.142276 2.501801 4.205504 14 H 3.311537 4.745545 4.117859 2.500990 4.203585 15 C 4.376944 5.681819 5.681849 4.839683 4.839642 16 C 3.760933 4.228661 3.820156 3.632810 4.465857 17 C 3.213288 3.820117 4.228755 4.465966 3.632707 18 H 4.255364 5.871805 5.871818 4.725549 4.725540 19 H 4.198188 4.243549 3.304300 3.254789 5.013962 20 H 3.064364 3.304290 4.243688 5.014088 3.254671 21 H 5.409363 6.629305 6.629335 5.790627 5.790588 22 O 4.427184 5.351943 4.789446 3.837578 5.141189 23 O 3.601957 4.789447 5.352022 5.141262 3.837527 11 12 13 14 15 11 H 0.000000 12 H 1.773398 0.000000 13 H 2.276894 2.885097 0.000000 14 H 2.885134 2.274569 1.773397 0.000000 15 C 4.540928 2.865746 4.540875 2.865691 0.000000 16 C 4.778991 3.422495 4.447196 2.941968 2.290549 17 C 4.447198 2.942002 4.778990 3.422456 2.290549 18 H 3.907352 2.388694 3.907281 2.388640 1.097054 19 H 5.329970 4.211827 4.670004 3.338597 3.262201 20 H 4.669991 3.338618 5.329986 4.211795 3.262200 21 H 5.574457 3.876471 5.574398 3.876416 1.097950 22 O 4.835930 3.401123 4.251518 2.502450 1.457233 23 O 4.251552 2.502494 4.835900 3.401073 1.457233 16 17 18 19 20 16 C 0.000000 17 C 1.344458 0.000000 18 H 3.016694 3.016694 0.000000 19 H 1.068187 2.244563 3.920209 0.000000 20 H 2.244562 1.068187 3.920209 2.898595 0.000000 21 H 2.979973 2.979973 1.863396 3.886336 3.886335 22 O 1.405982 2.261092 2.083926 2.068568 3.322578 23 O 2.261092 1.405982 2.083926 3.322578 2.068568 21 22 23 21 H 0.000000 22 O 2.083444 0.000000 23 O 2.083444 2.332355 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624508 0.8395236 0.8082099 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4251965422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000370 0.000000 0.000025 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.574482165522E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000653348 -0.000002664 0.000151508 2 6 -0.000653364 0.000002632 0.000151509 3 6 -0.000492736 -0.000003348 0.000051286 4 6 -0.000279442 0.000002581 -0.000083202 5 6 -0.000279492 -0.000002576 -0.000083152 6 6 -0.000492731 0.000003330 0.000051301 7 1 -0.000065580 0.000000808 0.000022265 8 1 -0.000065583 -0.000000812 0.000022267 9 1 -0.000042641 -0.000000502 0.000005422 10 1 -0.000042638 0.000000500 0.000005423 11 1 -0.000006601 0.000000626 -0.000003561 12 1 -0.000027303 0.000001593 -0.000022925 13 1 -0.000006585 -0.000000619 -0.000003568 14 1 -0.000027301 -0.000001602 -0.000022940 15 6 0.000607547 -0.000000009 -0.000117220 16 6 0.000411307 0.000001128 0.000062262 17 6 0.000411313 -0.000001076 0.000062235 18 1 0.000053601 -0.000000003 -0.000008319 19 1 0.000028730 -0.000000669 0.000011994 20 1 0.000028730 0.000000674 0.000011989 21 1 0.000050008 0.000000000 -0.000013330 22 8 0.000772045 -0.000001025 -0.000125584 23 8 0.000772065 0.000001032 -0.000125659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772065 RMS 0.000226401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003040030 at pt 13 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.27612 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.216431 -0.730957 -0.630156 2 6 0 -2.216488 0.730800 -0.630221 3 6 0 -1.625835 1.420463 0.357277 4 6 0 -0.912027 0.771407 1.504792 5 6 0 -0.912003 -0.771272 1.504884 6 6 0 -1.625737 -1.420486 0.357412 7 1 0 -2.725171 -1.223120 -1.455599 8 1 0 -2.725278 1.222849 -1.455701 9 1 0 -1.624552 2.509344 0.377656 10 1 0 -1.624370 -2.509365 0.377890 11 1 0 -1.356350 -1.138362 2.453210 12 1 0 0.139763 -1.136884 1.500952 13 1 0 -1.356335 1.138596 2.453097 14 1 0 0.139728 1.137053 1.500761 15 6 0 2.537508 0.000100 0.383232 16 6 0 1.074598 0.672153 -1.246200 17 6 0 1.074647 -0.672302 -1.246099 18 1 0 2.259172 0.000169 1.444392 19 1 0 0.578564 1.449147 -1.785918 20 1 0 0.578671 -1.449413 -1.785703 21 1 0 3.613405 0.000123 0.164360 22 8 0 1.937951 1.166212 -0.252608 23 8 0 1.938036 -1.166150 -0.252434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 C 2.439762 1.341514 0.000000 4 C 2.918317 2.502309 1.499196 0.000000 5 C 2.502309 2.918317 2.574930 1.542679 0.000000 6 C 1.341514 2.439762 2.840950 2.574930 1.499196 7 H 1.087381 2.181240 3.388744 4.003691 3.500886 8 H 2.181240 1.087381 2.129487 3.500885 4.003692 9 H 3.444642 2.128245 1.089072 2.190560 3.541301 10 H 2.128245 3.444642 3.929883 3.541301 2.190560 11 H 3.226896 3.706905 3.318606 2.178104 1.109739 12 H 3.202818 3.685384 3.311398 2.178957 1.113508 13 H 3.706945 3.226920 2.131794 1.109738 2.178103 14 H 3.685343 3.202793 2.122520 1.113509 2.178958 15 C 4.915418 4.915433 4.399037 3.708383 3.708402 16 C 3.630303 3.348748 3.228535 3.394773 3.687617 17 C 3.348734 3.630367 3.774001 3.687624 3.394773 18 H 4.986914 4.986920 4.276954 3.264194 3.264220 19 H 3.728356 3.108693 3.074651 3.675590 4.240452 20 H 3.108708 3.728456 4.205758 4.240470 3.675589 21 H 5.928973 5.928988 5.431779 4.782382 4.782403 22 O 4.582650 4.194227 3.624524 3.371454 3.868445 23 O 4.194241 4.582707 4.445615 3.868440 3.371471 6 7 8 9 10 6 C 0.000000 7 H 2.129487 0.000000 8 H 3.388744 2.445969 0.000000 9 H 3.929883 4.301566 2.495569 0.000000 10 H 1.089072 2.495570 4.301566 5.018709 0.000000 11 H 2.131791 4.142419 4.767479 4.205427 2.501687 12 H 2.122524 4.117824 4.745376 4.203520 2.501428 13 H 3.318641 4.767527 4.142440 2.501669 4.205467 14 H 3.311362 4.745326 4.117801 2.501446 4.203480 15 C 4.399016 5.707307 5.707337 4.859946 4.859904 16 C 3.773926 4.251370 3.845284 3.646585 4.477069 17 C 3.228483 3.845244 4.251465 4.477178 3.646482 18 H 4.276951 5.894918 5.894932 4.745229 4.745217 19 H 4.205663 4.262017 3.328006 3.264779 5.020438 20 H 3.074605 3.327995 4.262155 5.020565 3.264662 21 H 5.431760 6.655684 6.655716 5.811874 5.811834 22 O 4.445560 5.375946 4.816258 3.859101 5.157279 23 O 3.624511 4.816259 5.376026 5.157354 3.859050 11 12 13 14 15 11 H 0.000000 12 H 1.773458 0.000000 13 H 2.276957 2.884908 0.000000 14 H 2.884947 2.273936 1.773458 0.000000 15 C 4.554452 2.879446 4.554396 2.879389 0.000000 16 C 4.782583 3.419557 4.451045 2.938691 2.290591 17 C 4.451050 2.938730 4.782581 3.419514 2.290591 18 H 3.922495 2.405822 3.922421 2.405768 1.097056 19 H 5.330037 4.205189 4.670067 3.330501 3.262271 20 H 4.670058 3.330528 5.330053 4.205154 3.262270 21 H 5.588690 3.891716 5.588627 3.891659 1.097934 22 O 4.846125 3.407741 4.263089 2.511724 1.457250 23 O 4.263128 2.511773 4.846094 3.407689 1.457249 16 17 18 19 20 16 C 0.000000 17 C 1.344454 0.000000 18 H 3.015636 3.015636 0.000000 19 H 1.068207 2.244560 3.919041 0.000000 20 H 2.244560 1.068207 3.919042 2.898561 0.000000 21 H 2.981081 2.981081 1.863446 3.887611 3.887610 22 O 1.405951 2.261073 2.083902 2.068581 3.322577 23 O 2.261073 1.405951 2.083902 3.322577 2.068580 21 22 23 21 H 0.000000 22 O 2.083452 0.000000 23 O 2.083452 2.332362 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7655103 0.8322395 0.8008269 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9850149608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.575803773926E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.45D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000608367 -0.000003879 0.000138486 2 6 -0.000608390 0.000003849 0.000138491 3 6 -0.000439417 -0.000005212 0.000029235 4 6 -0.000223920 0.000003131 -0.000107253 5 6 -0.000223974 -0.000003123 -0.000107201 6 6 -0.000439398 0.000005195 0.000029240 7 1 -0.000061768 0.000001044 0.000022276 8 1 -0.000061773 -0.000001048 0.000022280 9 1 -0.000037657 -0.000000654 0.000003402 10 1 -0.000037654 0.000000652 0.000003402 11 1 -0.000001561 0.000000852 -0.000006460 12 1 -0.000023549 0.000001602 -0.000025015 13 1 -0.000001542 -0.000000845 -0.000006469 14 1 -0.000023549 -0.000001612 -0.000025032 15 6 0.000569689 -0.000000010 -0.000114401 16 6 0.000348489 0.000001111 0.000091531 17 6 0.000348492 -0.000001062 0.000091507 18 1 0.000053828 -0.000000003 -0.000007628 19 1 0.000023365 -0.000000926 0.000015158 20 1 0.000023365 0.000000932 0.000015153 21 1 0.000045727 0.000000000 -0.000016338 22 8 0.000689772 -0.000001789 -0.000092146 23 8 0.000689790 0.000001794 -0.000092219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689790 RMS 0.000204180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004187589 at pt 17 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.53375 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230828 -0.730958 -0.627043 2 6 0 -2.230886 0.730799 -0.627108 3 6 0 -1.635948 1.420472 0.357792 4 6 0 -0.916862 0.771410 1.501994 5 6 0 -0.916840 -0.771274 1.502087 6 6 0 -1.635849 -1.420495 0.357927 7 1 0 -2.743268 -1.223111 -1.450219 8 1 0 -2.743377 1.222838 -1.450321 9 1 0 -1.634917 2.509347 0.378342 10 1 0 -1.634734 -2.509369 0.378576 11 1 0 -1.356771 -1.138383 2.452467 12 1 0 0.135022 -1.136594 1.493371 13 1 0 -1.356750 1.138621 2.452354 14 1 0 0.134989 1.136760 1.493175 15 6 0 2.550969 0.000100 0.380563 16 6 0 1.082342 0.672151 -1.243778 17 6 0 1.082391 -0.672299 -1.243678 18 1 0 2.274879 0.000169 1.442312 19 1 0 0.584128 1.449131 -1.781549 20 1 0 0.584236 -1.449395 -1.781336 21 1 0 3.626365 0.000123 0.159301 22 8 0 1.949972 1.166212 -0.253954 23 8 0 1.950057 -1.166150 -0.253781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 C 2.439760 1.341502 0.000000 4 C 2.918289 2.502275 1.499187 0.000000 5 C 2.502275 2.918289 2.574932 1.542684 0.000000 6 C 1.341502 2.439760 2.840967 2.574933 1.499187 7 H 1.087396 2.181241 3.388745 4.003678 3.500873 8 H 2.181241 1.087396 2.129491 3.500872 4.003678 9 H 3.444632 2.128225 1.089070 2.190576 3.541316 10 H 2.128225 3.444631 3.929896 3.541316 2.190576 11 H 3.226972 3.706980 3.318636 2.178125 1.109743 12 H 3.202802 3.685255 3.311262 2.178764 1.113529 13 H 3.707023 3.226998 2.131802 1.109743 2.178124 14 H 3.685211 3.202774 2.122687 1.113530 2.178765 15 C 4.941184 4.941200 4.421340 3.725370 3.725390 16 C 3.650503 3.370638 3.242546 3.397930 3.690526 17 C 3.370623 3.650568 3.785996 3.690532 3.397933 18 H 5.011803 5.011810 4.299769 3.284142 3.284170 19 H 3.742947 3.126186 3.083235 3.673409 4.238558 20 H 3.126201 3.743047 4.212033 4.238576 3.673410 21 H 5.954790 5.954806 5.454239 4.799856 4.799879 22 O 4.606250 4.220000 3.646602 3.384961 3.880225 23 O 4.220014 4.606308 4.463638 3.880221 3.384982 6 7 8 9 10 6 C 0.000000 7 H 2.129491 0.000000 8 H 3.388745 2.445949 0.000000 9 H 3.929896 4.301549 2.495556 0.000000 10 H 1.089070 2.495556 4.301549 5.018716 0.000000 11 H 2.131799 4.142525 4.767578 4.205389 2.501577 12 H 2.122691 4.117859 4.745253 4.203434 2.501862 13 H 3.318673 4.767629 4.142547 2.501558 4.205432 14 H 3.311225 4.745200 4.117835 2.501882 4.203392 15 C 4.421318 5.733843 5.733876 4.880366 4.880322 16 C 3.785920 4.274334 3.870664 3.659243 4.487383 17 C 3.242494 3.870623 4.274430 4.487493 3.659139 18 H 4.299764 5.919878 5.919894 4.765975 4.765961 19 H 4.211937 4.280447 3.351599 3.273126 5.025854 20 H 3.083190 3.351586 4.280585 5.025982 3.273009 21 H 5.454219 6.682745 6.682778 5.833119 5.833077 22 O 4.463583 5.400595 4.843762 3.880109 5.173017 23 O 3.646588 4.843760 5.400676 5.173094 3.880056 11 12 13 14 15 11 H 0.000000 12 H 1.773503 0.000000 13 H 2.277004 2.884724 0.000000 14 H 2.884765 2.273354 1.773503 0.000000 15 C 4.567205 2.892614 4.567145 2.892553 0.000000 16 C 4.784301 3.414814 4.452881 2.933300 2.290634 17 C 4.452891 2.933345 4.784297 3.414766 2.290633 18 H 3.937715 2.423598 3.937638 2.423543 1.097058 19 H 5.328153 4.196757 4.667908 3.320108 3.262343 20 H 4.667904 3.320142 5.328169 4.196718 3.262343 21 H 5.602361 3.906577 5.602295 3.906517 1.097922 22 O 4.854939 3.413225 4.273088 2.519423 1.457267 23 O 4.273133 2.519478 4.854906 3.413169 1.457267 16 17 18 19 20 16 C 0.000000 17 C 1.344451 0.000000 18 H 3.014761 3.014761 0.000000 19 H 1.068229 2.244557 3.918088 0.000000 20 H 2.244557 1.068229 3.918088 2.898526 0.000000 21 H 2.981996 2.981996 1.863500 3.888666 3.888665 22 O 1.405926 2.261056 2.083877 2.068603 3.322579 23 O 2.261056 1.405926 2.083877 3.322579 2.068603 21 22 23 21 H 0.000000 22 O 2.083467 0.000000 23 O 2.083467 2.332362 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691588 0.8252432 0.7936120 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5680545532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000318 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.577004065362E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566306 -0.000005202 0.000127844 2 6 -0.000566341 0.000005175 0.000127857 3 6 -0.000392945 -0.000007226 0.000011250 4 6 -0.000176898 0.000003753 -0.000126400 5 6 -0.000176957 -0.000003740 -0.000126343 6 6 -0.000392918 0.000007211 0.000011248 7 1 -0.000057953 0.000001309 0.000022466 8 1 -0.000057958 -0.000001314 0.000022471 9 1 -0.000033375 -0.000000832 0.000001797 10 1 -0.000033368 0.000000830 0.000001796 11 1 0.000002746 0.000001089 -0.000009106 12 1 -0.000020646 0.000001653 -0.000026585 13 1 0.000002768 -0.000001082 -0.000009116 14 1 -0.000020648 -0.000001664 -0.000026605 15 6 0.000532332 -0.000000012 -0.000110374 16 6 0.000295505 0.000001088 0.000114291 17 6 0.000295507 -0.000001041 0.000114266 18 1 0.000053290 -0.000000003 -0.000007578 19 1 0.000019006 -0.000001209 0.000017676 20 1 0.000019007 0.000001215 0.000017671 21 1 0.000041190 0.000000000 -0.000018224 22 8 0.000617473 -0.000002680 -0.000065116 23 8 0.000617489 0.000002682 -0.000065186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617489 RMS 0.000185097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005680659 at pt 17 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.79139 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245538 -0.730958 -0.623940 2 6 0 -2.245596 0.730799 -0.624005 3 6 0 -1.645845 1.420479 0.357954 4 6 0 -0.920995 0.771412 1.498500 5 6 0 -0.920974 -0.771276 1.498595 6 6 0 -1.645746 -1.420503 0.358090 7 1 0 -2.762079 -1.223103 -1.444575 8 1 0 -2.762190 1.222829 -1.444675 9 1 0 -1.644998 2.509350 0.378642 10 1 0 -1.644812 -2.509372 0.378875 11 1 0 -1.356089 -1.138397 2.451192 12 1 0 0.130951 -1.136328 1.484687 13 1 0 -1.356061 1.138638 2.451078 14 1 0 0.130921 1.136492 1.484483 15 6 0 2.564736 0.000100 0.377778 16 6 0 1.089503 0.672150 -1.240627 17 6 0 1.089552 -0.672297 -1.240528 18 1 0 2.291741 0.000168 1.440329 19 1 0 0.588876 1.449114 -1.776222 20 1 0 0.588984 -1.449376 -1.776010 21 1 0 3.639448 0.000122 0.153264 22 8 0 1.961789 1.166210 -0.254931 23 8 0 1.961874 -1.166148 -0.254760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 C 2.439760 1.341493 0.000000 4 C 2.918267 2.502248 1.499180 0.000000 5 C 2.502248 2.918267 2.574935 1.542689 0.000000 6 C 1.341493 2.439760 2.840982 2.574935 1.499180 7 H 1.087411 2.181243 3.388748 4.003670 3.500866 8 H 2.181243 1.087411 2.129499 3.500865 4.003670 9 H 3.444622 2.128207 1.089068 2.190592 3.541330 10 H 2.128207 3.444622 3.929907 3.541330 2.190591 11 H 3.227004 3.707014 3.318651 2.178141 1.109749 12 H 3.202863 3.685203 3.311162 2.178590 1.113554 13 H 3.707059 3.227032 2.131801 1.109749 2.178140 14 H 3.685156 3.202833 2.122879 1.113555 2.178592 15 C 4.967557 4.967574 4.443745 3.741826 3.741848 16 C 3.670356 3.392131 3.255394 3.399231 3.691725 17 C 3.392116 3.670422 3.797006 3.691730 3.399236 18 H 5.038119 5.038127 4.323587 3.304523 3.304551 19 H 3.756910 3.142899 3.090228 3.669168 4.234879 20 H 3.142913 3.757010 4.217147 4.234897 3.669173 21 H 5.980935 5.980952 5.476645 4.816865 4.816889 22 O 4.630012 4.245926 3.668147 3.397179 3.890891 23 O 4.245939 4.630071 4.481261 3.890886 3.397203 6 7 8 9 10 6 C 0.000000 7 H 2.129499 0.000000 8 H 3.388748 2.445932 0.000000 9 H 3.929907 4.301534 2.495544 0.000000 10 H 1.089068 2.495545 4.301534 5.018723 0.000000 11 H 2.131797 4.142581 4.767629 4.205353 2.501486 12 H 2.122882 4.117976 4.745214 4.203368 2.502280 13 H 3.318692 4.767684 4.142605 2.501465 4.205398 14 H 3.311122 4.745157 4.117950 2.502302 4.203323 15 C 4.443721 5.761263 5.761298 4.900837 4.900791 16 C 3.796930 4.297471 3.896206 3.670809 4.496816 17 C 3.255342 3.896163 4.297569 4.496928 3.670703 18 H 4.323581 5.946441 5.946459 4.787598 4.787580 19 H 4.217051 4.298794 3.375022 3.279899 5.030250 20 H 3.090183 3.375007 4.298934 5.030379 3.279782 21 H 5.476624 6.710359 6.710395 5.854263 5.854218 22 O 4.481204 5.425771 4.871825 3.900558 5.188371 23 O 3.668133 4.871820 5.425854 5.188450 3.900504 11 12 13 14 15 11 H 0.000000 12 H 1.773535 0.000000 13 H 2.277035 2.884543 0.000000 14 H 2.884587 2.272820 1.773534 0.000000 15 C 4.579092 2.905172 4.579027 2.905106 0.000000 16 C 4.784195 3.408335 4.452761 2.925871 2.290677 17 C 4.452775 2.925925 4.784189 3.408281 2.290677 18 H 3.952826 2.441844 3.952744 2.441788 1.097060 19 H 5.324390 4.186613 4.663608 3.307515 3.262420 20 H 4.663609 3.307557 5.324405 4.186568 3.262420 21 H 5.615344 3.920938 5.615272 3.920873 1.097913 22 O 4.862369 3.417590 4.281515 2.525574 1.457286 23 O 4.281567 2.525636 4.862334 3.417530 1.457286 16 17 18 19 20 16 C 0.000000 17 C 1.344447 0.000000 18 H 3.014044 3.014044 0.000000 19 H 1.068252 2.244555 3.917320 0.000000 20 H 2.244555 1.068252 3.917320 2.898489 0.000000 21 H 2.982746 2.982746 1.863559 3.889535 3.889534 22 O 1.405907 2.261041 2.083850 2.068635 3.322584 23 O 2.261041 1.405907 2.083850 3.322584 2.068634 21 22 23 21 H 0.000000 22 O 2.083489 0.000000 23 O 2.083489 2.332359 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7733737 0.8185452 0.7865858 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1750284448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000292 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.578100130841E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000526898 -0.000006600 0.000119304 2 6 -0.000526941 0.000006574 0.000119322 3 6 -0.000352385 -0.000009326 -0.000003179 4 6 -0.000137746 0.000004409 -0.000140909 5 6 -0.000137810 -0.000004392 -0.000140848 6 6 -0.000352348 0.000009312 -0.000003191 7 1 -0.000054143 0.000001594 0.000022782 8 1 -0.000054149 -0.000001598 0.000022790 9 1 -0.000029666 -0.000001025 0.000000536 10 1 -0.000029658 0.000001023 0.000000533 11 1 0.000006306 0.000001330 -0.000011480 12 1 -0.000018487 0.000001725 -0.000027604 13 1 0.000006332 -0.000001323 -0.000011493 14 1 -0.000018492 -0.000001735 -0.000027626 15 6 0.000495673 -0.000000013 -0.000105467 16 6 0.000251424 0.000001057 0.000130953 17 6 0.000251429 -0.000001015 0.000130928 18 1 0.000052123 -0.000000003 -0.000007987 19 1 0.000015559 -0.000001498 0.000019554 20 1 0.000015559 0.000001504 0.000019549 21 1 0.000036550 -0.000000001 -0.000019194 22 8 0.000553877 -0.000003629 -0.000043603 23 8 0.000553891 0.000003629 -0.000043671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553891 RMS 0.000168625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007514141 at pt 17 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 10.04904 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.260495 -0.730959 -0.620836 2 6 0 -2.260555 0.730799 -0.620901 3 6 0 -1.655511 1.420485 0.357792 4 6 0 -0.924451 0.771415 1.494356 5 6 0 -0.924432 -0.771278 1.494453 6 6 0 -1.655410 -1.420509 0.357927 7 1 0 -2.781501 -1.223095 -1.438669 8 1 0 -2.781616 1.222820 -1.438767 9 1 0 -1.654784 2.509353 0.378587 10 1 0 -1.654594 -2.509375 0.378819 11 1 0 -1.354359 -1.138402 2.449409 12 1 0 0.127520 -1.136087 1.474979 13 1 0 -1.354324 1.138647 2.449294 14 1 0 0.127491 1.136248 1.474768 15 6 0 2.578705 0.000099 0.374912 16 6 0 1.096116 0.672148 -1.236821 17 6 0 1.096165 -0.672294 -1.236723 18 1 0 2.309531 0.000167 1.438439 19 1 0 0.592876 1.449095 -1.770035 20 1 0 0.592984 -1.449356 -1.769824 21 1 0 3.652569 0.000122 0.146412 22 8 0 1.973375 1.166207 -0.255569 23 8 0 1.973460 -1.166145 -0.255398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461759 0.000000 3 C 2.439761 1.341486 0.000000 4 C 2.918250 2.502226 1.499173 0.000000 5 C 2.502227 2.918250 2.574937 1.542693 0.000000 6 C 1.341486 2.439761 2.840994 2.574937 1.499173 7 H 1.087426 2.181246 3.388753 4.003666 3.500864 8 H 2.181246 1.087426 2.129510 3.500864 4.003667 9 H 3.444613 2.128189 1.089067 2.190607 3.541343 10 H 2.128189 3.444613 3.929916 3.541344 2.190607 11 H 3.226995 3.707008 3.318653 2.178152 1.109756 12 H 3.202996 3.685224 3.311097 2.178435 1.113583 13 H 3.707057 3.227025 2.131789 1.109755 2.178151 14 H 3.685173 3.202964 2.123092 1.113584 2.178437 15 C 4.994378 4.994397 4.466136 3.757683 3.757707 16 C 3.689849 3.413215 3.267146 3.398804 3.691335 17 C 3.413199 3.689916 3.807088 3.691338 3.398813 18 H 5.065599 5.065608 4.348178 3.325144 3.325173 19 H 3.770281 3.158881 3.095757 3.663029 4.229559 20 H 3.158894 3.770383 4.221193 4.229575 3.663038 21 H 6.007285 6.007303 5.498893 4.833317 4.833344 22 O 4.653849 4.271909 3.689130 3.408151 3.900476 23 O 4.271921 4.653909 4.498454 3.900470 3.408178 6 7 8 9 10 6 C 0.000000 7 H 2.129510 0.000000 8 H 3.388752 2.445916 0.000000 9 H 3.929916 4.301521 2.495535 0.000000 10 H 1.089067 2.495535 4.301521 5.018728 0.000000 11 H 2.131786 4.142590 4.767636 4.205315 2.501410 12 H 2.123096 4.118169 4.745254 4.203322 2.502682 13 H 3.318696 4.767695 4.142616 2.501388 4.205365 14 H 3.311054 4.745193 4.118142 2.502705 4.203273 15 C 4.466111 5.789395 5.789432 4.921260 4.921209 16 C 3.807011 4.320718 3.921840 3.681346 4.505418 17 C 3.267094 3.921793 4.320818 4.505533 3.681239 18 H 4.348169 5.974339 5.974360 4.809895 4.809873 19 H 4.221095 4.317039 3.398255 3.285224 5.033705 20 H 3.095713 3.398236 4.317181 5.033836 3.285106 21 H 5.498870 6.738398 6.738436 5.875214 5.875166 22 O 4.498395 5.451361 4.900317 3.920425 5.203317 23 O 3.689115 4.900309 5.451447 5.203400 3.920367 11 12 13 14 15 11 H 0.000000 12 H 1.773551 0.000000 13 H 2.277049 2.884366 0.000000 14 H 2.884413 2.272336 1.773551 0.000000 15 C 4.590067 2.917084 4.589997 2.917013 0.000000 16 C 4.782385 3.400258 4.450811 2.916563 2.290721 17 C 4.450831 2.916626 4.782376 3.400197 2.290721 18 H 3.967680 2.460402 3.967593 2.460345 1.097062 19 H 5.318888 4.174906 4.657328 3.292902 3.262500 20 H 4.657335 3.292954 5.318903 4.174855 3.262499 21 H 5.627554 3.934722 5.627476 3.934652 1.097905 22 O 4.868464 3.420897 4.288429 2.530267 1.457305 23 O 4.288489 2.530337 4.868426 3.420832 1.457305 16 17 18 19 20 16 C 0.000000 17 C 1.344443 0.000000 18 H 3.013462 3.013461 0.000000 19 H 1.068276 2.244552 3.916708 0.000000 20 H 2.244552 1.068276 3.916708 2.898451 0.000000 21 H 2.983355 2.983355 1.863622 3.890246 3.890245 22 O 1.405892 2.261027 2.083822 2.068673 3.322592 23 O 2.261028 1.405892 2.083822 3.322592 2.068673 21 22 23 21 H 0.000000 22 O 2.083515 0.000000 23 O 2.083515 2.332352 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7781181 0.8121434 0.7797589 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8056278115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000267 0.000000 -0.000095 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.579105667362E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.85D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000489766 -0.000008017 0.000112515 2 6 -0.000489820 0.000007994 0.000112539 3 6 -0.000316933 -0.000011434 -0.000014460 4 6 -0.000105807 0.000005058 -0.000151025 5 6 -0.000105875 -0.000005034 -0.000150957 6 6 -0.000316886 0.000011423 -0.000014484 7 1 -0.000050341 0.000001882 0.000023158 8 1 -0.000050348 -0.000001888 0.000023169 9 1 -0.000026440 -0.000001220 -0.000000438 10 1 -0.000026430 0.000001219 -0.000000444 11 1 0.000009126 0.000001565 -0.000013550 12 1 -0.000016951 0.000001795 -0.000028065 13 1 0.000009155 -0.000001558 -0.000013568 14 1 -0.000016960 -0.000001808 -0.000028089 15 6 0.000459853 -0.000000014 -0.000099920 16 6 0.000215286 0.000001024 0.000141916 17 6 0.000215291 -0.000000986 0.000141893 18 1 0.000050428 -0.000000003 -0.000008662 19 1 0.000012913 -0.000001771 0.000020798 20 1 0.000012913 0.000001775 0.000020793 21 1 0.000031972 -0.000000001 -0.000019432 22 8 0.000497802 -0.000004557 -0.000026810 23 8 0.000497816 0.000004553 -0.000026877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497816 RMS 0.000154256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009628991 at pt 34 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.30671 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275641 -0.730961 -0.617718 2 6 0 -2.275703 0.730800 -0.617782 3 6 0 -1.664940 1.420490 0.357342 4 6 0 -0.927284 0.771417 1.489626 5 6 0 -0.927268 -0.771280 1.489725 6 6 0 -1.664837 -1.420514 0.357476 7 1 0 -2.801434 -1.223089 -1.432506 8 1 0 -2.801553 1.222813 -1.432602 9 1 0 -1.664273 2.509355 0.378213 10 1 0 -1.664079 -2.509378 0.378443 11 1 0 -1.351679 -1.138398 2.447156 12 1 0 0.124666 -1.135871 1.464362 13 1 0 -1.351635 1.138648 2.447040 14 1 0 0.124641 1.136029 1.464142 15 6 0 2.592781 0.000099 0.371998 16 6 0 1.102243 0.672147 -1.232451 17 6 0 1.102293 -0.672291 -1.232353 18 1 0 2.328025 0.000166 1.436636 19 1 0 0.596234 1.449075 -1.763115 20 1 0 0.596343 -1.449334 -1.762907 21 1 0 3.665653 0.000122 0.138913 22 8 0 1.984719 1.166202 -0.255903 23 8 0 1.984805 -1.166140 -0.255734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461760 0.000000 3 C 2.439762 1.341481 0.000000 4 C 2.918237 2.502210 1.499167 0.000000 5 C 2.502210 2.918237 2.574939 1.542697 0.000000 6 C 1.341481 2.439762 2.841004 2.574939 1.499167 7 H 1.087441 2.181250 3.388758 4.003667 3.500866 8 H 2.181250 1.087441 2.129522 3.500866 4.003667 9 H 3.444604 2.128171 1.089065 2.190621 3.541356 10 H 2.128171 3.444604 3.929924 3.541357 2.190621 11 H 3.226944 3.706962 3.318639 2.178157 1.109763 12 H 3.203200 3.685317 3.311067 2.178299 1.113614 13 H 3.707016 3.226977 2.131768 1.109763 2.178156 14 H 3.685261 3.203165 2.123328 1.113615 2.178301 15 C 5.021506 5.021526 4.488420 3.772915 3.772941 16 C 3.709003 3.433916 3.277920 3.396843 3.689531 17 C 3.433898 3.709072 3.816338 3.689532 3.396855 18 H 5.093983 5.093994 4.373324 3.345844 3.345875 19 H 3.783141 3.174229 3.100010 3.655223 4.222796 20 H 3.174241 3.783244 4.224303 4.222812 3.655237 21 H 6.033734 6.033754 5.520904 4.849164 4.849194 22 O 4.677692 4.297875 3.709547 3.417966 3.909057 23 O 4.297885 4.677755 4.515214 3.909050 3.417998 6 7 8 9 10 6 C 0.000000 7 H 2.129522 0.000000 8 H 3.388758 2.445902 0.000000 9 H 3.929924 4.301509 2.495526 0.000000 10 H 1.089065 2.495526 4.301509 5.018733 0.000000 11 H 2.131764 4.142553 4.767597 4.205276 2.501350 12 H 2.123332 4.118436 4.745372 4.203297 2.503068 13 H 3.318687 4.767662 4.142581 2.501325 4.205330 14 H 3.311020 4.745305 4.118406 2.503094 4.203243 15 C 4.488392 5.818074 5.818114 4.941550 4.941495 16 C 3.816259 4.344034 3.947520 3.690960 4.513271 17 C 3.277865 3.947470 4.344137 4.513390 3.690849 18 H 4.373313 6.003305 6.003329 4.832674 4.832647 19 H 4.224204 4.335195 3.421314 3.289282 5.036332 20 H 3.099966 3.421291 4.335339 5.036467 3.289161 21 H 5.520879 6.766743 6.766786 5.895900 5.895847 22 O 4.515152 5.477259 4.929120 3.939709 5.217855 23 O 3.709531 4.929109 5.477348 5.217943 3.939648 11 12 13 14 15 11 H 0.000000 12 H 1.773552 0.000000 13 H 2.277046 2.884191 0.000000 14 H 2.884243 2.271901 1.773552 0.000000 15 C 4.600133 2.928358 4.600055 2.928282 0.000000 16 C 4.779050 3.390780 4.447223 2.905599 2.290766 17 C 4.447249 2.905673 4.779037 3.390710 2.290766 18 H 3.982173 2.479141 3.982079 2.479081 1.097064 19 H 5.311852 4.161843 4.649298 3.276521 3.262582 20 H 4.649312 3.276584 5.311866 4.161784 3.262582 21 H 5.638957 3.947896 5.638871 3.947821 1.097899 22 O 4.873322 3.423251 4.293940 2.533645 1.457325 23 O 4.294009 2.533725 4.873281 3.423181 1.457325 16 17 18 19 20 16 C 0.000000 17 C 1.344438 0.000000 18 H 3.012993 3.012993 0.000000 19 H 1.068301 2.244549 3.916229 0.000000 20 H 2.244549 1.068301 3.916229 2.898409 0.000000 21 H 2.983845 2.983844 1.863689 3.890824 3.890823 22 O 1.405881 2.261015 2.083792 2.068719 3.322601 23 O 2.261015 1.405881 2.083791 3.322601 2.068719 21 22 23 21 H 0.000000 22 O 2.083546 0.000000 23 O 2.083546 2.332342 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833430 0.8060224 0.7731311 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4584933428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000245 0.000000 -0.000119 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.580031210675E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.21D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454501 -0.000009401 0.000107099 2 6 -0.000454561 0.000009381 0.000107127 3 6 -0.000285874 -0.000013469 -0.000022937 4 6 -0.000080422 0.000005663 -0.000156978 5 6 -0.000080493 -0.000005631 -0.000156906 6 6 -0.000285817 0.000013460 -0.000022973 7 1 -0.000046545 0.000002163 0.000023522 8 1 -0.000046553 -0.000002169 0.000023536 9 1 -0.000023621 -0.000001412 -0.000001165 10 1 -0.000023608 0.000001410 -0.000001173 11 1 0.000011220 0.000001783 -0.000015280 12 1 -0.000015914 0.000001853 -0.000027981 13 1 0.000011253 -0.000001777 -0.000015301 14 1 -0.000015927 -0.000001867 -0.000028006 15 6 0.000424942 -0.000000014 -0.000093893 16 6 0.000186114 0.000000986 0.000147596 17 6 0.000186120 -0.000000953 0.000147572 18 1 0.000048278 -0.000000003 -0.000009423 19 1 0.000010952 -0.000002004 0.000021421 20 1 0.000010952 0.000002008 0.000021416 21 1 0.000027604 -0.000000001 -0.000019087 22 8 0.000448193 -0.000005387 -0.000014061 23 8 0.000448206 0.000005379 -0.000014126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454561 RMS 0.000141522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011958304 at pt 34 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.56439 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290930 -0.730962 -0.614568 2 6 0 -2.290994 0.730800 -0.614630 3 6 0 -1.674144 1.420494 0.356646 4 6 0 -0.929572 0.771419 1.484386 5 6 0 -0.929558 -0.771282 1.484487 6 6 0 -1.674038 -1.420518 0.356780 7 1 0 -2.821780 -1.223084 -1.426093 8 1 0 -2.821905 1.222806 -1.426186 9 1 0 -1.673479 2.509357 0.377564 10 1 0 -1.673280 -2.509380 0.377791 11 1 0 -1.348176 -1.138385 2.444482 12 1 0 0.122310 -1.135681 1.452970 13 1 0 -1.348121 1.138639 2.444365 14 1 0 0.122287 1.135836 1.452739 15 6 0 2.606887 0.000098 0.369065 16 6 0 1.107969 0.672145 -1.227624 17 6 0 1.108019 -0.672288 -1.227528 18 1 0 2.347015 0.000165 1.434908 19 1 0 0.599082 1.449054 -1.755610 20 1 0 0.599191 -1.449311 -1.755403 21 1 0 3.678644 0.000121 0.130930 22 8 0 1.995827 1.166196 -0.255977 23 8 0 1.995914 -1.166135 -0.255810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461762 0.000000 3 C 2.439763 1.341477 0.000000 4 C 2.918227 2.502197 1.499161 0.000000 5 C 2.502197 2.918228 2.574940 1.542701 0.000000 6 C 1.341477 2.439763 2.841013 2.574940 1.499161 7 H 1.087455 2.181254 3.388766 4.003671 3.500872 8 H 2.181254 1.087455 2.129537 3.500872 4.003671 9 H 3.444596 2.128154 1.089064 2.190635 3.541369 10 H 2.128154 3.444596 3.929931 3.541369 2.190635 11 H 3.226850 3.706875 3.318610 2.178156 1.109772 12 H 3.203473 3.685480 3.311073 2.178181 1.113646 13 H 3.706935 3.226886 2.131737 1.109772 2.178155 14 H 3.685418 3.203435 2.123585 1.113647 2.178183 15 C 5.048820 5.048843 4.510532 3.787534 3.787563 16 C 3.727876 3.454295 3.287870 3.393586 3.686536 17 C 3.454275 3.727947 3.824889 3.686535 3.393604 18 H 5.123029 5.123042 4.398829 3.366497 3.366529 19 H 3.795605 3.189085 3.103224 3.646032 4.214839 20 H 3.189095 3.795710 4.226652 4.214854 3.646051 21 H 6.060203 6.060225 5.542629 4.864401 4.864432 22 O 4.701498 4.323776 3.729432 3.426758 3.916748 23 O 4.323784 4.701563 4.531564 3.916741 3.426795 6 7 8 9 10 6 C 0.000000 7 H 2.129537 0.000000 8 H 3.388765 2.445890 0.000000 9 H 3.929931 4.301498 2.495518 0.000000 10 H 1.089064 2.495518 4.301498 5.018737 0.000000 11 H 2.131733 4.142467 4.767512 4.205234 2.501305 12 H 2.123590 4.118775 4.745567 4.203292 2.503438 13 H 3.318663 4.767583 4.142498 2.501278 4.205294 14 H 3.311021 4.745493 4.118742 2.503466 4.203233 15 C 4.510501 5.847152 5.847197 4.961652 4.961590 16 C 3.824806 4.367403 3.973231 3.699788 4.520487 17 C 3.287814 3.973176 4.367511 4.520611 3.699673 18 H 4.398815 6.033084 6.033112 4.855759 4.855726 19 H 4.226549 4.353298 3.444251 3.292296 5.038277 20 H 3.103179 3.444223 4.353446 5.038416 3.292171 21 H 5.542601 6.795297 6.795344 5.916276 5.916217 22 O 4.531498 5.503378 4.958138 3.958442 5.232004 23 O 3.729413 4.958123 5.503471 5.232098 3.958376 11 12 13 14 15 11 H 0.000000 12 H 1.773536 0.000000 13 H 2.277024 2.884018 0.000000 14 H 2.884076 2.271516 1.773536 0.000000 15 C 4.609340 2.939042 4.609255 2.938959 0.000000 16 C 4.774414 3.380140 4.442240 2.893255 2.290811 17 C 4.442273 2.893341 4.774398 3.380060 2.290811 18 H 3.996244 2.497956 3.996142 2.497895 1.097067 19 H 5.303530 4.147669 4.639801 3.258672 3.262667 20 H 4.639822 3.258748 5.303542 4.147601 3.262667 21 H 5.649569 3.960473 5.649475 3.960391 1.097894 22 O 4.877082 3.424793 4.298208 2.535899 1.457345 23 O 4.298288 2.535990 4.877037 3.424716 1.457345 16 17 18 19 20 16 C 0.000000 17 C 1.344433 0.000000 18 H 3.012619 3.012618 0.000000 19 H 1.068327 2.244545 3.915860 0.000000 20 H 2.244545 1.068327 3.915859 2.898365 0.000000 21 H 2.984234 2.984234 1.863758 3.891290 3.891290 22 O 1.405873 2.261004 2.083760 2.068769 3.322612 23 O 2.261004 1.405872 2.083759 3.322612 2.068769 21 22 23 21 H 0.000000 22 O 2.083579 0.000000 23 O 2.083579 2.332331 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7889903 0.8001549 0.7666920 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1312959445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000226 0.000000 -0.000139 Rot= 1.000000 0.000000 -0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.580884496266E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.17D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420691 -0.000010696 0.000102679 2 6 -0.000420762 0.000010679 0.000102713 3 6 -0.000258570 -0.000015354 -0.000028908 4 6 -0.000060924 0.000006191 -0.000159003 5 6 -0.000060996 -0.000006151 -0.000158929 6 6 -0.000258500 0.000015349 -0.000028958 7 1 -0.000042749 0.000002421 0.000023804 8 1 -0.000042757 -0.000002428 0.000023820 9 1 -0.000021146 -0.000001590 -0.000001681 10 1 -0.000021133 0.000001588 -0.000001690 11 1 0.000012619 0.000001974 -0.000016635 12 1 -0.000015259 0.000001887 -0.000027378 13 1 0.000012655 -0.000001969 -0.000016661 14 1 -0.000015277 -0.000001902 -0.000027405 15 6 0.000390955 -0.000000015 -0.000087477 16 6 0.000162946 0.000000949 0.000148428 17 6 0.000162950 -0.000000922 0.000148408 18 1 0.000045730 -0.000000003 -0.000010118 19 1 0.000009561 -0.000002181 0.000021446 20 1 0.000009561 0.000002185 0.000021441 21 1 0.000023563 -0.000000001 -0.000018283 22 8 0.000404105 -0.000006056 -0.000004776 23 8 0.000404119 0.000006044 -0.000004838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420762 RMS 0.000130015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014413025 at pt 25 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 10.82208 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306326 -0.730964 -0.611365 2 6 0 -2.306393 0.730801 -0.611426 3 6 0 -1.683149 1.420498 0.355754 4 6 0 -0.931410 0.771421 1.478720 5 6 0 -0.931399 -0.771283 1.478824 6 6 0 -1.683040 -1.420522 0.355886 7 1 0 -2.842457 -1.223079 -1.419434 8 1 0 -2.842588 1.222801 -1.419523 9 1 0 -1.682429 2.509360 0.376685 10 1 0 -1.682222 -2.509382 0.376909 11 1 0 -1.344001 -1.138361 2.441441 12 1 0 0.120351 -1.135516 1.440951 13 1 0 -1.343933 1.138621 2.441323 14 1 0 0.120331 1.135667 1.440707 15 6 0 2.620959 0.000098 0.366137 16 6 0 1.113397 0.672143 -1.222457 17 6 0 1.113447 -0.672286 -1.222361 18 1 0 2.366308 0.000164 1.433242 19 1 0 0.601571 1.449031 -1.747679 20 1 0 0.601680 -1.449287 -1.747473 21 1 0 3.691502 0.000120 0.122624 22 8 0 2.006719 1.166190 -0.255838 23 8 0 2.006806 -1.166129 -0.255672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461765 0.000000 3 C 2.439765 1.341474 0.000000 4 C 2.918221 2.502187 1.499155 0.000000 5 C 2.502188 2.918221 2.574940 1.542704 0.000000 6 C 1.341474 2.439765 2.841020 2.574941 1.499155 7 H 1.087469 2.181259 3.388773 4.003677 3.500880 8 H 2.181259 1.087469 2.129552 3.500880 4.003677 9 H 3.444588 2.128136 1.089063 2.190649 3.541380 10 H 2.128136 3.444588 3.929937 3.541381 2.190649 11 H 3.226712 3.706746 3.318565 2.178149 1.109783 12 H 3.203814 3.685713 3.311113 2.178081 1.113677 13 H 3.706812 3.226752 2.131695 1.109782 2.178147 14 H 3.685645 3.203773 2.123863 1.113678 2.178083 15 C 5.076229 5.076255 4.532437 3.801593 3.801624 16 C 3.746551 3.474444 3.297188 3.389314 3.682606 17 C 3.474422 3.746625 3.832901 3.682603 3.389335 18 H 5.152522 5.152537 4.424526 3.387012 3.387046 19 H 3.807815 3.203620 3.105670 3.635772 4.205962 20 H 3.203628 3.807923 4.228436 4.205976 3.635796 21 H 6.086639 6.086664 5.564054 4.879059 4.879094 22 O 4.725246 4.349591 3.748845 3.434696 3.923696 23 O 4.349597 4.725314 4.547553 3.923688 3.434738 6 7 8 9 10 6 C 0.000000 7 H 2.129552 0.000000 8 H 3.388773 2.445880 0.000000 9 H 3.929937 4.301489 2.495509 0.000000 10 H 1.089063 2.495509 4.301489 5.018742 0.000000 11 H 2.131690 4.142331 4.767378 4.205189 2.501277 12 H 2.123868 4.119187 4.745838 4.203308 2.503790 13 H 3.318623 4.767457 4.142365 2.501247 4.205256 14 H 3.311055 4.745756 4.119150 2.503821 4.203243 15 C 4.532403 5.876507 5.876558 4.981532 4.981463 16 C 3.832815 4.390836 3.998984 3.708000 4.527202 17 C 3.297129 3.998923 4.390949 4.527332 3.707877 18 H 4.424508 6.063441 6.063473 4.879001 4.878961 19 H 4.228330 4.371413 3.467146 3.294522 5.039705 20 H 3.105623 3.467111 4.371566 5.039850 3.294391 21 H 5.564022 6.823985 6.824038 5.936326 5.936260 22 O 4.547484 5.529654 4.987298 3.976683 5.245807 23 O 3.748824 4.987277 5.529752 5.245907 3.976609 11 12 13 14 15 11 H 0.000000 12 H 1.773503 0.000000 13 H 2.276982 2.883847 0.000000 14 H 2.883910 2.271183 1.773503 0.000000 15 C 4.617779 2.949218 4.617684 2.949129 0.000000 16 C 4.768740 3.368607 4.436142 2.879840 2.290856 17 C 4.436183 2.879940 4.768719 3.368516 2.290856 18 H 4.009875 2.516775 4.009764 2.516711 1.097069 19 H 5.294202 4.132653 4.629156 3.239691 3.262753 20 H 4.629185 3.239781 5.294214 4.132575 3.262752 21 H 5.659448 3.972503 5.659343 3.972414 1.097889 22 O 4.879917 3.425687 4.301431 2.537254 1.457366 23 O 4.301523 2.537357 4.879868 3.425603 1.457366 16 17 18 19 20 16 C 0.000000 17 C 1.344429 0.000000 18 H 3.012322 3.012321 0.000000 19 H 1.068353 2.244541 3.915581 0.000000 20 H 2.244540 1.068353 3.915580 2.898318 0.000000 21 H 2.984541 2.984541 1.863829 3.891664 3.891663 22 O 1.405866 2.260994 2.083726 2.068823 3.322624 23 O 2.260994 1.405866 2.083725 3.322624 2.068823 21 22 23 21 H 0.000000 22 O 2.083614 0.000000 23 O 2.083614 2.332319 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7949943 0.7945035 0.7604218 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8208957368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000209 0.000000 -0.000155 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.581670919405E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000387966 -0.000011869 0.000098897 2 6 -0.000388045 0.000011856 0.000098937 3 6 -0.000234444 -0.000017031 -0.000032650 4 6 -0.000046632 0.000006620 -0.000157364 5 6 -0.000046704 -0.000006571 -0.000157288 6 6 -0.000234363 0.000017029 -0.000032715 7 1 -0.000038951 0.000002648 0.000023944 8 1 -0.000038959 -0.000002656 0.000023964 9 1 -0.000018967 -0.000001747 -0.000002012 10 1 -0.000018952 0.000001746 -0.000002025 11 1 0.000013369 0.000002131 -0.000017594 12 1 -0.000014882 0.000001892 -0.000026301 13 1 0.000013408 -0.000002126 -0.000017625 14 1 -0.000014906 -0.000001909 -0.000026329 15 6 0.000357868 -0.000000015 -0.000080738 16 6 0.000144842 0.000000910 0.000144900 17 6 0.000144849 -0.000000891 0.000144880 18 1 0.000042829 -0.000000003 -0.000010629 19 1 0.000008630 -0.000002291 0.000020910 20 1 0.000008630 0.000002294 0.000020906 21 1 0.000019931 -0.000000001 -0.000017117 22 8 0.000364702 -0.000006520 0.000001552 23 8 0.000364714 0.000006505 0.000001498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388045 RMS 0.000119393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016989141 at pt 144 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.07979 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321807 -0.730965 -0.608090 2 6 0 -2.321878 0.730803 -0.608149 3 6 0 -1.691993 1.420501 0.354715 4 6 0 -0.932905 0.771423 1.472719 5 6 0 -0.932897 -0.771284 1.472826 6 6 0 -1.691880 -1.420525 0.354845 7 1 0 -2.863388 -1.223076 -1.412537 8 1 0 -2.863527 1.222796 -1.412622 9 1 0 -1.691162 2.509362 0.375625 10 1 0 -1.690946 -2.509384 0.375845 11 1 0 -1.339318 -1.138326 2.438097 12 1 0 0.118678 -1.135376 1.428459 13 1 0 -1.339236 1.138593 2.437978 14 1 0 0.118662 1.135523 1.428201 15 6 0 2.634955 0.000097 0.363237 16 6 0 1.118641 0.672141 -1.217069 17 6 0 1.118691 -0.672283 -1.216973 18 1 0 2.385734 0.000163 1.431626 19 1 0 0.603866 1.449008 -1.739486 20 1 0 0.603975 -1.449262 -1.739282 21 1 0 3.704209 0.000120 0.114145 22 8 0 2.017429 1.166183 -0.255536 23 8 0 2.017517 -1.166122 -0.255371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461768 0.000000 3 C 2.439767 1.341471 0.000000 4 C 2.918216 2.502180 1.499149 0.000000 5 C 2.502181 2.918217 2.574941 1.542708 0.000000 6 C 1.341471 2.439767 2.841025 2.574941 1.499149 7 H 1.087482 2.181265 3.388782 4.003685 3.500890 8 H 2.181265 1.087482 2.129567 3.500889 4.003685 9 H 3.444580 2.128118 1.089062 2.190662 3.541392 10 H 2.128118 3.444580 3.929942 3.541392 2.190661 11 H 3.226528 3.706573 3.318502 2.178134 1.109795 12 H 3.204224 3.686016 3.311188 2.177997 1.113707 13 H 3.706646 3.226572 2.131642 1.109795 2.178133 14 H 3.685940 3.204178 2.124160 1.113708 2.178000 15 C 5.103668 5.103696 4.554130 3.815170 3.815205 16 C 3.765136 3.494480 3.306086 3.384325 3.678018 17 C 3.494454 3.765213 3.840559 3.678013 3.384351 18 H 5.182271 5.182289 4.450276 3.407330 3.407366 19 H 3.819935 3.218030 3.107645 3.624782 4.196461 20 H 3.218035 3.820047 4.229873 4.196474 3.624813 21 H 6.113018 6.113046 5.585190 4.893206 4.893244 22 O 4.748941 4.375326 3.767877 3.441972 3.930069 23 O 4.375329 4.749012 4.563254 3.930060 3.442020 6 7 8 9 10 6 C 0.000000 7 H 2.129567 0.000000 8 H 3.388782 2.445873 0.000000 9 H 3.929942 4.301480 2.495499 0.000000 10 H 1.089062 2.495499 4.301480 5.018746 0.000000 11 H 2.131636 4.142144 4.767195 4.205141 2.501265 12 H 2.124165 4.119669 4.746184 4.203344 2.504124 13 H 3.318567 4.767283 4.142182 2.501232 4.205215 14 H 3.311124 4.746094 4.119629 2.504159 4.203271 15 C 4.554091 5.906040 5.906096 5.001185 5.001108 16 C 3.840468 4.414364 4.024813 3.715783 4.533570 17 C 3.306023 4.024745 4.414483 4.533708 3.715652 18 H 4.450252 6.094166 6.094203 4.902275 4.902226 19 H 4.229762 4.389621 3.490103 3.296240 5.040799 20 H 3.107595 3.490061 4.389780 5.040951 3.296101 21 H 5.585154 6.852758 6.852818 5.956064 5.955988 22 O 4.563179 5.556041 5.016551 3.994514 5.259324 23 O 3.767852 5.016523 5.556145 5.259433 3.994431 11 12 13 14 15 11 H 0.000000 12 H 1.773452 0.000000 13 H 2.276919 2.883675 0.000000 14 H 2.883746 2.270900 1.773451 0.000000 15 C 4.625570 2.958994 4.625464 2.958897 0.000000 16 C 4.762309 3.356466 4.429233 2.865681 2.290899 17 C 4.429282 2.865797 4.762284 3.356362 2.290899 18 H 4.023078 2.535547 4.022956 2.535482 1.097071 19 H 5.284171 4.117077 4.617706 3.219928 3.262838 20 H 4.617744 3.220034 5.284181 4.116988 3.262838 21 H 5.668684 3.984069 5.668568 3.983972 1.097885 22 O 4.882025 3.426116 4.303833 2.537956 1.457387 23 O 4.303938 2.538073 4.881970 3.426023 1.457386 16 17 18 19 20 16 C 0.000000 17 C 1.344425 0.000000 18 H 3.012086 3.012086 0.000000 19 H 1.068380 2.244536 3.915375 0.000000 20 H 2.244536 1.068380 3.915374 2.898270 0.000000 21 H 2.984779 2.984779 1.863902 3.891960 3.891960 22 O 1.405860 2.260985 2.083691 2.068879 3.322636 23 O 2.260985 1.405860 2.083690 3.322636 2.068879 21 22 23 21 H 0.000000 22 O 2.083650 0.000000 23 O 2.083649 2.332306 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8012842 0.7890235 0.7542946 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5235451229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.582394055862E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000356020 -0.000012878 0.000095430 2 6 -0.000356111 0.000012870 0.000095476 3 6 -0.000212973 -0.000018448 -0.000034426 4 6 -0.000036840 0.000006932 -0.000152390 5 6 -0.000036909 -0.000006876 -0.000152312 6 6 -0.000212887 0.000018449 -0.000034508 7 1 -0.000035156 0.000002837 0.000023894 8 1 -0.000035164 -0.000002846 0.000023918 9 1 -0.000017040 -0.000001881 -0.000002183 10 1 -0.000017023 0.000001880 -0.000002198 11 1 0.000013533 0.000002248 -0.000018151 12 1 -0.000014691 0.000001870 -0.000024807 13 1 0.000013573 -0.000002245 -0.000018188 14 1 -0.000014721 -0.000001887 -0.000024835 15 6 0.000325652 -0.000000014 -0.000073711 16 6 0.000130907 0.000000871 0.000137554 17 6 0.000130909 -0.000000862 0.000137543 18 1 0.000039627 -0.000000002 -0.000010877 19 1 0.000008057 -0.000002327 0.000019865 20 1 0.000008056 0.000002329 0.000019863 21 1 0.000016757 -0.000000002 -0.000015673 22 8 0.000329225 -0.000006756 0.000005383 23 8 0.000329240 0.000006737 0.000005332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356111 RMS 0.000109393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019731566 at pt 191 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.33751 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337360 -0.730967 -0.604722 2 6 0 -2.337434 0.730804 -0.604779 3 6 0 -1.700724 1.420503 0.353582 4 6 0 -0.934174 0.771425 1.466474 5 6 0 -0.934169 -0.771285 1.466585 6 6 0 -1.700606 -1.420527 0.353710 7 1 0 -2.884510 -1.223074 -1.405411 8 1 0 -2.884658 1.222793 -1.405490 9 1 0 -1.699728 2.509364 0.374437 10 1 0 -1.699501 -2.509387 0.374650 11 1 0 -1.334297 -1.138280 2.434515 12 1 0 0.117177 -1.135261 1.415645 13 1 0 -1.334200 1.138554 2.434396 14 1 0 0.117165 1.135404 1.415371 15 6 0 2.648843 0.000096 0.360386 16 6 0 1.123823 0.672140 -1.211582 17 6 0 1.123874 -0.672282 -1.211487 18 1 0 2.405136 0.000162 1.430048 19 1 0 0.606135 1.448983 -1.731201 20 1 0 0.606244 -1.449237 -1.730998 21 1 0 3.716760 0.000119 0.105642 22 8 0 2.028001 1.166177 -0.255120 23 8 0 2.028089 -1.166116 -0.254957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461772 0.000000 3 C 2.439770 1.341469 0.000000 4 C 2.918213 2.502175 1.499143 0.000000 5 C 2.502175 2.918214 2.574940 1.542710 0.000000 6 C 1.341469 2.439770 2.841030 2.574941 1.499144 7 H 1.087495 2.181271 3.388791 4.003694 3.500900 8 H 2.181271 1.087495 2.129582 3.500900 4.003694 9 H 3.444572 2.128100 1.089061 2.190674 3.541402 10 H 2.128100 3.444572 3.929946 3.541403 2.190674 11 H 3.226298 3.706355 3.318422 2.178113 1.109810 12 H 3.204698 3.686384 3.311295 2.177929 1.113733 13 H 3.706437 3.226348 2.131577 1.109809 2.178112 14 H 3.686300 3.204647 2.124476 1.113735 2.177932 15 C 5.131092 5.131124 4.575624 3.828366 3.828404 16 C 3.783752 3.514535 3.314793 3.378934 3.673062 17 C 3.514505 3.783834 3.848057 3.673054 3.378966 18 H 5.212111 5.212133 4.475962 3.427414 3.427451 19 H 3.832140 3.232523 3.109458 3.613414 4.186640 20 H 3.232524 3.832257 4.231192 4.186652 3.613450 21 H 6.139337 6.139369 5.606077 4.906930 4.906971 22 O 4.772604 4.401003 3.786633 3.448796 3.936048 23 O 4.401003 4.772680 4.578752 3.936038 3.448850 6 7 8 9 10 6 C 0.000000 7 H 2.129582 0.000000 8 H 3.388791 2.445868 0.000000 9 H 3.929946 4.301472 2.495488 0.000000 10 H 1.089061 2.495489 4.301472 5.018751 0.000000 11 H 2.131571 4.141906 4.766962 4.205089 2.501270 12 H 2.124481 4.120218 4.746603 4.203398 2.504438 13 H 3.318494 4.767060 4.141948 2.501232 4.205172 14 H 3.311224 4.746502 4.120174 2.504478 4.203317 15 C 4.575579 5.935669 5.935733 5.020626 5.020538 16 C 3.847960 4.438033 4.050770 3.723344 4.539758 17 C 3.314725 4.050693 4.438161 4.539906 3.723202 18 H 4.475934 6.125070 6.125114 4.925477 4.925418 19 H 4.231075 4.408019 3.513244 3.297744 5.041751 20 H 3.109404 3.513192 4.408185 5.041913 3.297595 21 H 5.606035 6.881587 6.881654 5.975525 5.975438 22 O 4.578670 5.582512 5.045866 4.012039 5.272632 23 O 3.786604 5.045831 5.582624 5.272752 4.011945 11 12 13 14 15 11 H 0.000000 12 H 1.773382 0.000000 13 H 2.276835 2.883502 0.000000 14 H 2.883581 2.270665 1.773381 0.000000 15 C 4.632852 2.968491 4.632735 2.968385 0.000000 16 C 4.755418 3.344003 4.421829 2.851115 2.290941 17 C 4.421888 2.851248 4.755388 3.343886 2.290940 18 H 4.035885 2.554241 4.035751 2.554174 1.097073 19 H 5.273746 4.101224 4.605807 3.199740 3.262922 20 H 4.605854 3.199864 5.273755 4.101123 3.262922 21 H 5.677392 3.995271 5.677264 3.995166 1.097880 22 O 4.883616 3.426269 4.305654 2.538264 1.457407 23 O 4.305772 2.538395 4.883555 3.426168 1.457407 16 17 18 19 20 16 C 0.000000 17 C 1.344421 0.000000 18 H 3.011897 3.011897 0.000000 19 H 1.068406 2.244531 3.915225 0.000000 20 H 2.244531 1.068406 3.915224 2.898220 0.000000 21 H 2.984964 2.984963 1.863976 3.892195 3.892195 22 O 1.405855 2.260976 2.083654 2.068936 3.322648 23 O 2.260976 1.405854 2.083654 3.322649 2.068935 21 22 23 21 H 0.000000 22 O 2.083686 0.000000 23 O 2.083686 2.332293 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077852 0.7836661 0.7482800 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2351123925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.583056205579E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324655 -0.000013701 0.000091989 2 6 -0.000324755 0.000013697 0.000092041 3 6 -0.000193688 -0.000019572 -0.000034506 4 6 -0.000030790 0.000007129 -0.000144476 5 6 -0.000030854 -0.000007064 -0.000144401 6 6 -0.000193593 0.000019577 -0.000034604 7 1 -0.000031375 0.000002982 0.000023623 8 1 -0.000031383 -0.000002992 0.000023650 9 1 -0.000015324 -0.000001986 -0.000002215 10 1 -0.000015306 0.000001986 -0.000002232 11 1 0.000013191 0.000002323 -0.000018322 12 1 -0.000014610 0.000001824 -0.000022973 13 1 0.000013233 -0.000002322 -0.000018363 14 1 -0.000014645 -0.000001841 -0.000023000 15 6 0.000294286 -0.000000014 -0.000066433 16 6 0.000120252 0.000000833 0.000127010 17 6 0.000120258 -0.000000833 0.000127005 18 1 0.000036175 -0.000000001 -0.000010811 19 1 0.000007741 -0.000002288 0.000018382 20 1 0.000007741 0.000002289 0.000018380 21 1 0.000014063 -0.000000002 -0.000014032 22 8 0.000297010 -0.000006756 0.000007165 23 8 0.000297024 0.000006732 0.000007124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324755 RMS 0.000099828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022507543 at pt 191 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.59524 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352975 -0.730969 -0.601242 2 6 0 -2.353055 0.730806 -0.601296 3 6 0 -1.709396 1.420506 0.352408 4 6 0 -0.935332 0.771427 1.460079 5 6 0 -0.935330 -0.771286 1.460193 6 6 0 -1.709272 -1.420529 0.352533 7 1 0 -2.905765 -1.223073 -1.398066 8 1 0 -2.905924 1.222792 -1.398138 9 1 0 -1.708183 2.509367 0.373172 10 1 0 -1.707943 -2.509389 0.373378 11 1 0 -1.329106 -1.138224 2.430766 12 1 0 0.115732 -1.135169 1.402657 13 1 0 -1.328993 1.138505 2.430646 14 1 0 0.115722 1.135309 1.402366 15 6 0 2.662599 0.000096 0.357605 16 6 0 1.129069 0.672138 -1.206118 17 6 0 1.129119 -0.672280 -1.206024 18 1 0 2.424371 0.000161 1.428502 19 1 0 0.608550 1.448958 -1.722991 20 1 0 0.608660 -1.449212 -1.722789 21 1 0 3.729159 0.000118 0.097257 22 8 0 2.038482 1.166170 -0.254641 23 8 0 2.038571 -1.166111 -0.254479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461776 0.000000 3 C 2.439772 1.341467 0.000000 4 C 2.918211 2.502170 1.499138 0.000000 5 C 2.502171 2.918211 2.574940 1.542713 0.000000 6 C 1.341467 2.439772 2.841035 2.574940 1.499138 7 H 1.087507 2.181279 3.388801 4.003703 3.500910 8 H 2.181279 1.087507 2.129596 3.500910 4.003703 9 H 3.444564 2.128080 1.089060 2.190685 3.541412 10 H 2.128081 3.444564 3.929951 3.541413 2.190685 11 H 3.226025 3.706095 3.318326 2.178086 1.109827 12 H 3.205231 3.686814 3.311432 2.177875 1.113756 13 H 3.706187 3.226080 2.131502 1.109826 2.178084 14 H 3.686720 3.205174 2.124807 1.113757 2.177879 15 C 5.158472 5.158509 4.596948 3.841290 3.841331 16 C 3.802528 3.534747 3.323543 3.373458 3.668028 17 C 3.534712 3.802615 3.855597 3.668018 3.373494 18 H 5.241894 5.241919 4.501487 3.447238 3.447278 19 H 3.844612 3.247313 3.111425 3.602021 4.176806 20 H 3.247310 3.844734 4.232623 4.176817 3.602063 21 H 6.165610 6.165647 5.626765 4.920333 4.920377 22 O 4.796266 4.426659 3.805231 3.455381 3.941821 23 O 4.426655 4.796348 4.594143 3.941810 3.455441 6 7 8 9 10 6 C 0.000000 7 H 2.129596 0.000000 8 H 3.388800 2.445865 0.000000 9 H 3.929951 4.301465 2.495475 0.000000 10 H 1.089060 2.495476 4.301465 5.018756 0.000000 11 H 2.131496 4.141619 4.766681 4.205034 2.501291 12 H 2.124813 4.120828 4.747087 4.203468 2.504733 13 H 3.318406 4.766791 4.141666 2.501249 4.205126 14 H 3.311353 4.746975 4.120779 2.504777 4.203379 15 C 4.596896 5.965333 5.965406 5.039883 5.039782 16 C 3.855493 4.461900 4.076917 3.730894 4.545939 17 C 3.323468 4.076830 4.462037 4.546100 3.730738 18 H 4.501452 6.155984 6.156035 4.948519 4.948449 19 H 4.232500 4.426708 3.536694 3.299336 5.042759 20 H 3.111365 3.536632 4.426884 5.042932 3.299173 21 H 5.626716 6.910456 6.910532 5.994760 5.994660 22 O 4.594054 5.609054 5.075228 4.029371 5.285816 23 O 3.805196 5.075184 5.609174 5.285949 4.029264 11 12 13 14 15 11 H 0.000000 12 H 1.773294 0.000000 13 H 2.276729 2.883328 0.000000 14 H 2.883416 2.270477 1.773294 0.000000 15 C 4.639772 2.977834 4.639642 2.977720 0.000000 16 C 4.748364 3.331504 4.414251 2.836474 2.290979 17 C 4.414319 2.836624 4.748328 3.331373 2.290979 18 H 4.048338 2.572830 4.048192 2.572761 1.097075 19 H 5.263242 4.085371 4.593816 3.179483 3.263005 20 H 4.593873 3.179625 5.263249 4.085257 3.263004 21 H 5.685695 4.006220 5.685554 4.006107 1.097876 22 O 4.884905 3.426335 4.307136 2.538431 1.457428 23 O 4.307269 2.538576 4.884837 3.426224 1.457428 16 17 18 19 20 16 C 0.000000 17 C 1.344419 0.000000 18 H 3.011741 3.011741 0.000000 19 H 1.068432 2.244527 3.915115 0.000000 20 H 2.244527 1.068432 3.915115 2.898170 0.000000 21 H 2.985107 2.985107 1.864051 3.892382 3.892382 22 O 1.405848 2.260967 2.083617 2.068992 3.322660 23 O 2.260967 1.405848 2.083617 3.322661 2.068991 21 22 23 21 H 0.000000 22 O 2.083722 0.000000 23 O 2.083722 2.332281 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144188 0.7783820 0.7423469 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9513196364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.583658921353E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293787 -0.000014294 0.000088343 2 6 -0.000293895 0.000014295 0.000088398 3 6 -0.000176149 -0.000020374 -0.000033171 4 6 -0.000027672 0.000007209 -0.000134140 5 6 -0.000027727 -0.000007137 -0.000134068 6 6 -0.000176047 0.000020384 -0.000033288 7 1 -0.000027634 0.000003079 0.000023112 8 1 -0.000027641 -0.000003091 0.000023143 9 1 -0.000013784 -0.000002059 -0.000002130 10 1 -0.000013765 0.000002060 -0.000002151 11 1 0.000012445 0.000002359 -0.000018137 12 1 -0.000014569 0.000001761 -0.000020889 13 1 0.000012487 -0.000002359 -0.000018183 14 1 -0.000014612 -0.000001778 -0.000020915 15 6 0.000263794 -0.000000012 -0.000058958 16 6 0.000112020 0.000000782 0.000113962 17 6 0.000112027 -0.000000793 0.000113958 18 1 0.000032543 -0.000000002 -0.000010411 19 1 0.000007591 -0.000002173 0.000016545 20 1 0.000007591 0.000002173 0.000016543 21 1 0.000011842 -0.000000001 -0.000012258 22 8 0.000267466 -0.000006524 0.000007359 23 8 0.000267477 0.000006497 0.000007335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293895 RMS 0.000090587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025315758 at pt 191 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.85297 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368649 -0.730972 -0.597635 2 6 0 -2.368734 0.730809 -0.597684 3 6 0 -1.718063 1.420508 0.351245 4 6 0 -0.936491 0.771429 1.453623 5 6 0 -0.936492 -0.771286 1.453740 6 6 0 -1.717932 -1.420530 0.351365 7 1 0 -2.927102 -1.223074 -1.390517 8 1 0 -2.927273 1.222792 -1.390580 9 1 0 -1.716589 2.509371 0.371885 10 1 0 -1.716334 -2.509391 0.372082 11 1 0 -1.323902 -1.138158 2.426918 12 1 0 0.114232 -1.135097 1.389630 13 1 0 -1.323771 1.138446 2.426797 14 1 0 0.114226 1.135234 1.389320 15 6 0 2.676204 0.000095 0.354917 16 6 0 1.134498 0.672137 -1.200798 17 6 0 1.134549 -0.672280 -1.200703 18 1 0 2.443299 0.000160 1.426987 19 1 0 0.611278 1.448933 -1.715024 20 1 0 0.611388 -1.449187 -1.714822 21 1 0 3.741417 0.000117 0.089132 22 8 0 2.048922 1.166164 -0.254145 23 8 0 2.049011 -1.166106 -0.253983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461780 0.000000 3 C 2.439775 1.341464 0.000000 4 C 2.918209 2.502166 1.499132 0.000000 5 C 2.502166 2.918209 2.574938 1.542715 0.000000 6 C 1.341464 2.439774 2.841039 2.574939 1.499132 7 H 1.087518 2.181287 3.388810 4.003712 3.500920 8 H 2.181287 1.087518 2.129609 3.500919 4.003712 9 H 3.444556 2.128060 1.089059 2.190696 3.541422 10 H 2.128061 3.444556 3.929955 3.541422 2.190696 11 H 3.225711 3.705797 3.318215 2.178053 1.109846 12 H 3.205813 3.687295 3.311596 2.177833 1.113773 13 H 3.705899 3.225772 2.131418 1.109845 2.178050 14 H 3.687191 3.205751 2.125150 1.113775 2.177837 15 C 5.185785 5.185827 4.618135 3.854047 3.854091 16 C 3.821591 3.555253 3.332566 3.368205 3.663200 17 C 3.555212 3.821686 3.863379 3.663189 3.368246 18 H 5.271480 5.271509 4.526759 3.466778 3.466819 19 H 3.857526 3.262610 3.113857 3.590950 4.167256 20 H 3.262601 3.857656 4.234398 4.167267 3.590998 21 H 6.191854 6.191896 5.647312 4.933516 4.933563 22 O 4.819963 4.452330 3.823789 3.461933 3.947566 23 O 4.452321 4.820051 4.609525 3.947555 3.461998 6 7 8 9 10 6 C 0.000000 7 H 2.129609 0.000000 8 H 3.388810 2.445865 0.000000 9 H 3.929955 4.301458 2.495461 0.000000 10 H 1.089059 2.495461 4.301458 5.018762 0.000000 11 H 2.131411 4.141288 4.766358 4.204976 2.501327 12 H 2.125156 4.121489 4.747627 4.203553 2.505007 13 H 3.318304 4.766481 4.141341 2.501281 4.205078 14 H 3.311508 4.747503 4.121435 2.505057 4.203453 15 C 4.618075 5.994975 5.995057 5.058991 5.058875 16 C 3.863265 4.486024 4.103318 3.738644 4.552287 17 C 3.332482 4.103219 4.486173 4.552463 3.738470 18 H 4.526717 6.186747 6.186805 4.971323 4.971240 19 H 4.234265 4.445791 3.560582 3.301315 5.044018 20 H 3.113789 3.560507 4.445978 5.044205 3.301134 21 H 5.647255 6.939359 6.939446 6.013829 6.013713 22 O 4.609427 5.635656 5.104626 4.046627 5.298964 23 O 3.823746 5.104572 5.635786 5.299112 4.046504 11 12 13 14 15 11 H 0.000000 12 H 1.773191 0.000000 13 H 2.276604 2.883152 0.000000 14 H 2.883250 2.270331 1.773190 0.000000 15 C 4.646467 2.987138 4.646324 2.987016 0.000000 16 C 4.741436 3.319239 4.406810 2.822078 2.291015 17 C 4.406887 2.822245 4.741395 3.319094 2.291014 18 H 4.060473 2.591285 4.060312 2.591215 1.097077 19 H 5.252965 4.069784 4.582085 3.159497 3.263083 20 H 4.582150 3.159658 5.252970 4.069656 3.263083 21 H 5.693713 4.017023 5.693557 4.016901 1.097870 22 O 4.886097 3.426488 4.308512 2.538697 1.457449 23 O 4.308661 2.538857 4.886021 3.426369 1.457449 16 17 18 19 20 16 C 0.000000 17 C 1.344417 0.000000 18 H 3.011605 3.011604 0.000000 19 H 1.068457 2.244523 3.915032 0.000000 20 H 2.244523 1.068457 3.915031 2.898120 0.000000 21 H 2.985223 2.985223 1.864126 3.892534 3.892534 22 O 1.405840 2.260958 2.083579 2.069045 3.322671 23 O 2.260958 1.405839 2.083579 3.322672 2.069045 21 22 23 21 H 0.000000 22 O 2.083757 0.000000 23 O 2.083757 2.332270 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8211047 0.7731244 0.7364661 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6680056828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.584203486092E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263459 -0.000014670 0.000084326 2 6 -0.000263572 0.000014674 0.000084384 3 6 -0.000159950 -0.000020852 -0.000030734 4 6 -0.000026626 0.000007191 -0.000122005 5 6 -0.000026671 -0.000007112 -0.000121937 6 6 -0.000159841 0.000020867 -0.000030872 7 1 -0.000023972 0.000003129 0.000022358 8 1 -0.000023977 -0.000003141 0.000022393 9 1 -0.000012389 -0.000002104 -0.000001956 10 1 -0.000012370 0.000002105 -0.000001979 11 1 0.000011406 0.000002357 -0.000017651 12 1 -0.000014517 0.000001689 -0.000018654 13 1 0.000011448 -0.000002358 -0.000017699 14 1 -0.000014565 -0.000001704 -0.000018678 15 6 0.000234252 -0.000000013 -0.000051333 16 6 0.000105395 0.000000741 0.000099217 17 6 0.000105394 -0.000000765 0.000099214 18 1 0.000028801 -0.000000001 -0.000009678 19 1 0.000007517 -0.000001995 0.000014447 20 1 0.000007518 0.000001995 0.000014447 21 1 0.000010081 -0.000000001 -0.000010436 22 8 0.000240040 -0.000006075 0.000006415 23 8 0.000240054 0.000006045 0.000006411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263572 RMS 0.000081625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028179156 at pt 143 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.11070 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384376 -0.730974 -0.593886 2 6 0 -2.384467 0.730811 -0.593932 3 6 0 -1.726776 1.420511 0.350142 4 6 0 -0.937750 0.771431 1.447188 5 6 0 -0.937754 -0.771285 1.447308 6 6 0 -1.726636 -1.420532 0.350256 7 1 0 -2.948471 -1.223075 -1.382780 8 1 0 -2.948657 1.222793 -1.382833 9 1 0 -1.725005 2.509374 0.370628 10 1 0 -1.724731 -2.509394 0.370813 11 1 0 -1.318822 -1.138083 2.423039 12 1 0 0.112583 -1.135043 1.376681 13 1 0 -1.318671 1.138379 2.422918 14 1 0 0.112579 1.135178 1.376352 15 6 0 2.689637 0.000094 0.352352 16 6 0 1.140223 0.672136 -1.195735 17 6 0 1.140274 -0.672281 -1.195640 18 1 0 2.461785 0.000160 1.425509 19 1 0 0.614474 1.448908 -1.707462 20 1 0 0.614584 -1.449164 -1.707259 21 1 0 3.753543 0.000116 0.081410 22 8 0 2.059362 1.166159 -0.253672 23 8 0 2.059452 -1.166102 -0.253511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461785 0.000000 3 C 2.439777 1.341461 0.000000 4 C 2.918207 2.502161 1.499125 0.000000 5 C 2.502162 2.918207 2.574937 1.542717 0.000000 6 C 1.341461 2.439777 2.841043 2.574937 1.499125 7 H 1.087529 2.181296 3.388820 4.003720 3.500927 8 H 2.181296 1.087529 2.129621 3.500927 4.003720 9 H 3.444548 2.128040 1.089058 2.190707 3.541431 10 H 2.128040 3.444548 3.929960 3.541431 2.190707 11 H 3.225365 3.705466 3.318091 2.178014 1.109866 12 H 3.206433 3.687816 3.311779 2.177801 1.113785 13 H 3.705579 3.225433 2.131326 1.109865 2.178011 14 H 3.687701 3.206364 2.125499 1.113787 2.177805 15 C 5.213006 5.213054 4.639212 3.866725 3.866771 16 C 3.841059 3.576178 3.342078 3.363462 3.658843 17 C 3.576131 3.841162 3.871588 3.658829 3.363507 18 H 5.300734 5.300769 4.551687 3.485996 3.486039 19 H 3.871051 3.278606 3.117049 3.580530 4.158274 20 H 3.278591 3.871189 4.236733 4.158284 3.580582 21 H 6.218084 6.218133 5.667772 4.946566 4.946616 22 O 4.843724 4.478049 3.842412 3.468634 3.953445 23 O 4.478034 4.843819 4.624985 3.953433 3.468704 6 7 8 9 10 6 C 0.000000 7 H 2.129621 0.000000 8 H 3.388819 2.445867 0.000000 9 H 3.929959 4.301451 2.495444 0.000000 10 H 1.089058 2.495445 4.301451 5.018768 0.000000 11 H 2.131318 4.140922 4.765999 4.204916 2.501377 12 H 2.125506 4.122187 4.748210 4.203647 2.505261 13 H 3.318191 4.766136 4.140980 2.501326 4.205029 14 H 3.311681 4.748072 4.122128 2.505316 4.203536 15 C 4.639142 6.024540 6.024633 5.077980 5.077845 16 C 3.871463 4.510458 4.130032 3.746795 4.558966 17 C 3.341983 4.129920 4.510621 4.559161 3.746600 18 H 4.551637 6.217206 6.217273 4.993810 4.993712 19 H 4.236589 4.465366 3.585026 3.303969 5.045717 20 H 3.116970 3.584937 4.465567 5.045921 3.303765 21 H 5.667705 6.968289 6.968388 6.032787 6.032652 22 O 4.624876 5.662306 5.134049 4.063916 5.312159 23 O 3.842359 5.133983 5.662449 5.312324 4.063773 11 12 13 14 15 11 H 0.000000 12 H 1.773074 0.000000 13 H 2.276462 2.882976 0.000000 14 H 2.883084 2.270221 1.773073 0.000000 15 C 4.653056 2.996497 4.652899 2.996367 0.000000 16 C 4.734904 3.307456 4.399795 2.808218 2.291047 17 C 4.399882 2.808405 4.734857 3.307296 2.291046 18 H 4.072303 2.609563 4.072127 2.609492 1.097078 19 H 5.243204 4.054706 4.570943 3.140101 3.263157 20 H 4.571017 3.140282 5.243208 4.054564 3.263157 21 H 5.701545 4.027767 5.701374 4.027637 1.097865 22 O 4.887376 3.426884 4.309991 2.539272 1.457470 23 O 4.310155 2.539447 4.887292 3.426756 1.457470 16 17 18 19 20 16 C 0.000000 17 C 1.344417 0.000000 18 H 3.011477 3.011476 0.000000 19 H 1.068481 2.244520 3.914963 0.000000 20 H 2.244520 1.068481 3.914962 2.898072 0.000000 21 H 2.985323 2.985323 1.864200 3.892662 3.892662 22 O 1.405829 2.260948 2.083542 2.069095 3.322681 23 O 2.260948 1.405829 2.083541 3.322682 2.069094 21 22 23 21 H 0.000000 22 O 2.083791 0.000000 23 O 2.083791 2.332261 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8277628 0.7678530 0.7306136 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3814190409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.584691298382E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233826 -0.000014813 0.000079840 2 6 -0.000233952 0.000014821 0.000079903 3 6 -0.000144737 -0.000021013 -0.000027541 4 6 -0.000026778 0.000007090 -0.000108785 5 6 -0.000026813 -0.000007004 -0.000108725 6 6 -0.000144628 0.000021036 -0.000027699 7 1 -0.000020434 0.000003133 0.000021387 8 1 -0.000020436 -0.000003148 0.000021425 9 1 -0.000011107 -0.000002119 -0.000001713 10 1 -0.000011086 0.000002121 -0.000001741 11 1 0.000010201 0.000002323 -0.000016933 12 1 -0.000014409 0.000001616 -0.000016377 13 1 0.000010242 -0.000002328 -0.000016986 14 1 -0.000014462 -0.000001632 -0.000016399 15 6 0.000205786 -0.000000009 -0.000043660 16 6 0.000099574 0.000000700 0.000083605 17 6 0.000099585 -0.000000734 0.000083612 18 1 0.000025040 0.000000000 -0.000008645 19 1 0.000007442 -0.000001761 0.000012200 20 1 0.000007443 0.000001759 0.000012202 21 1 0.000008730 -0.000000002 -0.000008633 22 8 0.000214309 -0.000005444 0.000004828 23 8 0.000214316 0.000005408 0.000004836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233952 RMS 0.000072946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031151446 at pt 143 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.36842 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400146 -0.730976 -0.589988 2 6 0 -2.400245 0.730815 -0.590028 3 6 0 -1.735577 1.420514 0.349142 4 6 0 -0.939188 0.771433 1.440845 5 6 0 -0.939195 -0.771285 1.440968 6 6 0 -1.735426 -1.420533 0.349249 7 1 0 -2.969829 -1.223076 -1.374870 8 1 0 -2.970030 1.222795 -1.374911 9 1 0 -1.733481 2.509378 0.369450 10 1 0 -1.733185 -2.509396 0.369620 11 1 0 -1.313970 -1.138002 2.419188 12 1 0 0.110710 -1.135004 1.363905 13 1 0 -1.313799 1.138306 2.419069 14 1 0 0.110707 1.135137 1.363555 15 6 0 2.702866 0.000094 0.349942 16 6 0 1.146342 0.672136 -1.191036 17 6 0 1.146393 -0.672283 -1.190940 18 1 0 2.479689 0.000160 1.424082 19 1 0 0.618277 1.448884 -1.700458 20 1 0 0.618388 -1.449143 -1.700253 21 1 0 3.765540 0.000116 0.074230 22 8 0 2.069831 1.166154 -0.253257 23 8 0 2.069921 -1.166099 -0.253094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461791 0.000000 3 C 2.439780 1.341457 0.000000 4 C 2.918203 2.502155 1.499118 0.000000 5 C 2.502156 2.918204 2.574935 1.542718 0.000000 6 C 1.341457 2.439779 2.841047 2.574935 1.499119 7 H 1.087539 2.181305 3.388829 4.003726 3.500933 8 H 2.181305 1.087539 2.129631 3.500932 4.003726 9 H 3.444541 2.128018 1.089056 2.190717 3.541439 10 H 2.128018 3.444541 3.929964 3.541440 2.190717 11 H 3.224994 3.705111 3.317958 2.177971 1.109889 12 H 3.207075 3.688363 3.311977 2.177776 1.113791 13 H 3.705237 3.225070 2.131229 1.109888 2.177969 14 H 3.688236 3.206999 2.125850 1.113793 2.177781 15 C 5.240101 5.240156 4.660189 3.879380 3.879428 16 C 3.861030 3.597628 3.352264 3.359478 3.655184 17 C 3.597572 3.861142 3.880387 3.655169 3.359526 18 H 5.329524 5.329564 4.576174 3.504835 3.504879 19 H 3.885332 3.295474 3.121264 3.571053 4.150111 20 H 3.295451 3.885480 4.239823 4.150120 3.571109 21 H 6.244306 6.244362 5.688180 4.959540 4.959593 22 O 4.867564 4.503833 3.861180 3.475627 3.959584 23 O 4.503813 4.867668 4.640590 3.959571 3.475702 6 7 8 9 10 6 C 0.000000 7 H 2.129631 0.000000 8 H 3.388829 2.445871 0.000000 9 H 3.929964 4.301445 2.495425 0.000000 10 H 1.089056 2.495426 4.301445 5.018775 0.000000 11 H 2.131220 4.140529 4.765615 4.204854 2.501439 12 H 2.125857 4.122907 4.748819 4.203749 2.505495 13 H 3.318069 4.765766 4.140594 2.501381 4.204980 14 H 3.311868 4.748667 4.122841 2.505556 4.203626 15 C 4.660109 6.053973 6.054078 5.096868 5.096712 16 C 3.880248 4.535249 4.157109 3.755524 4.566122 17 C 3.352155 4.156980 4.535428 4.566340 3.755303 18 H 4.576115 6.247214 6.247291 5.015898 5.015783 19 H 4.239666 4.485519 3.610131 3.307557 5.048027 20 H 3.121172 3.610025 4.485738 5.048253 3.307326 21 H 5.688102 6.997234 6.997347 6.051676 6.051519 22 O 4.640468 5.688990 5.163479 4.081323 5.325465 23 O 3.861117 5.163401 5.689148 5.325652 4.081157 11 12 13 14 15 11 H 0.000000 12 H 1.772948 0.000000 13 H 2.276308 2.882800 0.000000 14 H 2.882920 2.270141 1.772946 0.000000 15 C 4.659615 3.005967 4.659443 3.005831 0.000000 16 C 4.729001 3.296363 4.393457 2.795146 2.291074 17 C 4.393553 2.795350 4.728948 3.296188 2.291073 18 H 4.083809 2.627600 4.083617 2.627530 1.097080 19 H 5.234218 4.040349 4.560688 3.121576 3.263226 20 H 4.560769 3.121776 5.234219 4.040193 3.263225 21 H 5.709252 4.038507 5.709066 4.038370 1.097859 22 O 4.888886 3.427637 4.311734 2.540317 1.457491 23 O 4.311914 2.540505 4.888794 3.427501 1.457490 16 17 18 19 20 16 C 0.000000 17 C 1.344419 0.000000 18 H 3.011347 3.011346 0.000000 19 H 1.068504 2.244519 3.914896 0.000000 20 H 2.244518 1.068504 3.914894 2.898027 0.000000 21 H 2.985416 2.985416 1.864273 3.892777 3.892777 22 O 1.405815 2.260938 2.083505 2.069139 3.322690 23 O 2.260938 1.405814 2.083505 3.322690 2.069138 21 22 23 21 H 0.000000 22 O 2.083824 0.000000 23 O 2.083824 2.332254 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8343170 0.7625378 0.7247727 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0885362349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.585124129720E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205147 -0.000014743 0.000074896 2 6 -0.000205276 0.000014757 0.000074958 3 6 -0.000130222 -0.000020898 -0.000023956 4 6 -0.000027307 0.000006937 -0.000095244 5 6 -0.000027335 -0.000006846 -0.000095189 6 6 -0.000130105 0.000020924 -0.000024139 7 1 -0.000017066 0.000003100 0.000020242 8 1 -0.000017067 -0.000003117 0.000020284 9 1 -0.000009909 -0.000002107 -0.000001437 10 1 -0.000009889 0.000002110 -0.000001467 11 1 0.000008953 0.000002270 -0.000016074 12 1 -0.000014219 0.000001553 -0.000014158 13 1 0.000008994 -0.000002275 -0.000016130 14 1 -0.000014277 -0.000001568 -0.000014180 15 6 0.000178571 -0.000000008 -0.000036070 16 6 0.000093897 0.000000651 0.000067981 17 6 0.000093905 -0.000000699 0.000067995 18 1 0.000021354 0.000000000 -0.000007375 19 1 0.000007296 -0.000001486 0.000009920 20 1 0.000007295 0.000001482 0.000009925 21 1 0.000007723 0.000000000 -0.000006912 22 8 0.000189909 -0.000004665 0.000003052 23 8 0.000189920 0.000004630 0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205276 RMS 0.000064589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034334988 at pt 286 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.62614 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415949 -0.730978 -0.585932 2 6 0 -2.416057 0.730819 -0.585965 3 6 0 -1.744494 1.420518 0.348280 4 6 0 -0.940853 0.771435 1.434644 5 6 0 -0.940862 -0.771284 1.434770 6 6 0 -1.744330 -1.420535 0.348378 7 1 0 -2.991139 -1.223079 -1.366801 8 1 0 -2.991360 1.222799 -1.366827 9 1 0 -1.742057 2.509383 0.368393 10 1 0 -1.741734 -2.509399 0.368543 11 1 0 -1.309407 -1.137916 2.415413 12 1 0 0.108567 -1.134976 1.351358 13 1 0 -1.309214 1.138228 2.415295 14 1 0 0.108566 1.135107 1.350985 15 6 0 2.715852 0.000093 0.347729 16 6 0 1.152928 0.672135 -1.186792 17 6 0 1.152980 -0.672287 -1.186696 18 1 0 2.496876 0.000161 1.422735 19 1 0 0.622799 1.448861 -1.694147 20 1 0 0.622910 -1.449126 -1.693939 21 1 0 3.777398 0.000115 0.067728 22 8 0 2.080342 1.166151 -0.252919 23 8 0 2.080433 -1.166098 -0.252754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461796 0.000000 3 C 2.439782 1.341453 0.000000 4 C 2.918199 2.502148 1.499111 0.000000 5 C 2.502148 2.918199 2.574933 1.542719 0.000000 6 C 1.341453 2.439782 2.841052 2.574933 1.499112 7 H 1.087549 2.181315 3.388839 4.003730 3.500936 8 H 2.181315 1.087549 2.129638 3.500936 4.003730 9 H 3.444533 2.127996 1.089054 2.190727 3.541447 10 H 2.127997 3.444533 3.929970 3.541448 2.190726 11 H 3.224610 3.704743 3.317819 2.177926 1.109913 12 H 3.207724 3.688922 3.312182 2.177756 1.113791 13 H 3.704883 3.224694 2.131128 1.109911 2.177923 14 H 3.688780 3.207639 2.126195 1.113794 2.177762 15 C 5.267027 5.267090 4.681056 3.892023 3.892073 16 C 3.881578 3.619682 3.363269 3.356443 3.652397 17 C 3.619615 3.881702 3.889902 3.652381 3.356494 18 H 5.357719 5.357765 4.600117 3.523206 3.523253 19 H 3.900491 3.313352 3.126721 3.562758 4.142970 20 H 3.313319 3.900652 4.243832 4.142979 3.562818 21 H 6.270512 6.270577 5.708550 4.972452 4.972508 22 O 4.891485 4.529684 3.880143 3.482999 3.966058 23 O 4.529656 4.891599 4.656381 3.966045 3.483078 6 7 8 9 10 6 C 0.000000 7 H 2.129638 0.000000 8 H 3.388838 2.445877 0.000000 9 H 3.929969 4.301438 2.495405 0.000000 10 H 1.089054 2.495405 4.301438 5.018782 0.000000 11 H 2.131118 4.140123 4.765216 4.204791 2.501509 12 H 2.126203 4.123631 4.749440 4.203853 2.505710 13 H 3.317942 4.765385 4.140195 2.501445 4.204932 14 H 3.312061 4.749271 4.123558 2.505778 4.203716 15 C 4.680962 6.083215 6.083336 5.115653 5.115472 16 C 3.889745 4.560431 4.184587 3.764972 4.573871 17 C 3.363142 4.184439 4.560631 4.574118 3.764720 18 H 4.600048 6.276634 6.276721 5.037497 5.037363 19 H 4.243658 4.506325 3.635986 3.312298 5.051091 20 H 3.126611 3.635859 4.506566 5.051343 3.312031 21 H 5.708457 7.026178 7.026307 6.070519 6.070335 22 O 4.656244 5.715686 5.192895 4.098906 5.338927 23 O 3.880065 5.192802 5.715861 5.339139 4.098710 11 12 13 14 15 11 H 0.000000 12 H 1.772815 0.000000 13 H 2.276145 2.882624 0.000000 14 H 2.882758 2.270084 1.772813 0.000000 15 C 4.666165 3.015558 4.665976 3.015413 0.000000 16 C 4.723904 3.286115 4.387986 2.783047 2.291097 17 C 4.388092 2.783271 4.723844 3.285924 2.291096 18 H 4.094926 2.645306 4.094715 2.645236 1.097082 19 H 5.226215 4.026878 4.551558 3.104143 3.263288 20 H 4.551645 3.104363 5.226214 4.026707 3.263288 21 H 5.716846 4.049254 5.716642 4.049109 1.097853 22 O 4.890717 3.428816 4.313842 2.541922 1.457512 23 O 4.314038 2.542124 4.890614 3.428670 1.457511 16 17 18 19 20 16 C 0.000000 17 C 1.344422 0.000000 18 H 3.011208 3.011207 0.000000 19 H 1.068526 2.244519 3.914823 0.000000 20 H 2.244519 1.068526 3.914822 2.897987 0.000000 21 H 2.985511 2.985511 1.864345 3.892886 3.892886 22 O 1.405798 2.260927 2.083470 2.069177 3.322697 23 O 2.260927 1.405797 2.083470 3.322697 2.069176 21 22 23 21 H 0.000000 22 O 2.083856 0.000000 23 O 2.083855 2.332248 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8407021 0.7571617 0.7189363 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7873569050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000199 0.000000 -0.000168 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.585504232081E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177693 -0.000014516 0.000069587 2 6 -0.000177836 0.000014532 0.000069655 3 6 -0.000116193 -0.000020584 -0.000020337 4 6 -0.000027525 0.000006767 -0.000082115 5 6 -0.000027547 -0.000006665 -0.000082062 6 6 -0.000116076 0.000020617 -0.000020550 7 1 -0.000013906 0.000003040 0.000018994 8 1 -0.000013904 -0.000003060 0.000019041 9 1 -0.000008770 -0.000002077 -0.000001150 10 1 -0.000008751 0.000002080 -0.000001185 11 1 0.000007773 0.000002205 -0.000015171 12 1 -0.000013947 0.000001506 -0.000012080 13 1 0.000007816 -0.000002214 -0.000015236 14 1 -0.000014014 -0.000001522 -0.000012100 15 6 0.000152802 -0.000000003 -0.000028709 16 6 0.000087840 0.000000596 0.000053122 17 6 0.000087842 -0.000000658 0.000053149 18 1 0.000017832 0.000000001 -0.000005957 19 1 0.000007032 -0.000001186 0.000007718 20 1 0.000007031 0.000001181 0.000007725 21 1 0.000006972 -0.000000002 -0.000005332 22 8 0.000166607 -0.000003801 0.000001474 23 8 0.000166616 0.000003764 0.000001518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177836 RMS 0.000056606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037939454 at pt 286 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.88385 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001376 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045104 -0.697554 -0.685702 2 6 0 -2.045186 0.697394 -0.685744 3 6 0 -1.097176 1.351091 0.113965 4 6 0 -0.723156 0.770668 1.454703 5 6 0 -0.723125 -0.770539 1.454768 6 6 0 -1.096999 -1.351073 0.114045 7 1 0 -2.645460 -1.251063 -1.400830 8 1 0 -2.645610 1.250783 -1.400908 9 1 0 -0.954082 2.427814 0.026311 10 1 0 -0.953700 -2.427769 0.026406 11 1 0 -1.443564 -1.142983 2.211803 12 1 0 0.268052 -1.159744 1.764503 13 1 0 -1.443504 1.143162 2.211796 14 1 0 0.268049 1.159924 1.764293 15 6 0 2.340819 0.000090 0.377896 16 6 0 0.594967 0.707525 -0.966869 17 6 0 0.594996 -0.707675 -0.966732 18 1 0 2.198672 0.000195 1.466293 19 1 0 0.364343 1.409659 -1.747633 20 1 0 0.364378 -1.409987 -1.747331 21 1 0 3.382767 0.000087 0.030790 22 8 0 1.677520 1.164705 -0.179997 23 8 0 1.677582 -1.164657 -0.179775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394949 0.000000 3 C 2.394783 1.401990 0.000000 4 C 2.912827 2.516873 1.508099 0.000000 5 C 2.516858 2.912811 2.537515 1.541207 0.000000 6 C 1.401994 2.394774 2.702165 2.537501 1.508092 7 H 1.085452 2.160593 3.385704 3.992082 3.475732 8 H 2.160588 1.085452 2.168536 3.475752 3.992064 9 H 3.386033 2.166075 1.089721 2.199947 3.510455 10 H 2.166080 3.386022 3.782597 3.510440 2.199954 11 H 2.992624 3.484928 3.277395 2.180425 1.109437 12 H 3.401150 3.847563 3.300366 2.192022 1.108985 13 H 3.485061 2.992736 2.136369 1.109433 2.180433 14 H 3.847516 3.401128 2.150341 1.108987 2.192012 15 C 4.566648 4.566684 3.703333 3.337851 3.337855 16 C 3.003878 2.655098 2.108490 2.757798 3.128317 17 C 2.655035 3.003953 2.875738 3.128317 2.757727 18 H 4.809114 4.809125 3.810030 3.021728 3.021764 19 H 3.372459 2.727775 2.367491 3.441790 4.023832 20 H 2.727676 3.372539 3.636498 4.023805 3.441656 21 H 5.519226 5.519269 4.679960 4.413607 4.413607 22 O 4.193051 3.785855 2.796443 2.930999 3.490089 23 O 3.785834 4.193118 3.756934 3.490064 2.930948 6 7 8 9 10 6 C 0.000000 7 H 2.168543 0.000000 8 H 3.385695 2.501846 0.000000 9 H 3.782607 4.293207 2.506715 0.000000 10 H 1.089719 2.506729 4.293195 4.855583 0.000000 11 H 2.136352 3.808852 4.497412 4.215040 2.581977 12 H 2.150345 4.303048 4.931520 4.169592 2.474176 13 H 3.277474 4.497563 3.808972 2.581900 4.215138 14 H 3.300270 4.931469 4.303040 2.474213 4.169468 15 C 3.703222 5.439874 5.439931 4.107777 4.107543 16 C 2.875579 3.811136 3.314341 2.518999 3.635249 17 C 2.108289 3.314251 3.811245 3.635528 2.518632 18 H 3.809980 5.766424 5.766444 4.231636 4.231517 19 H 3.636345 4.032199 3.034020 2.433467 4.428353 20 H 2.367237 3.033882 4.032335 4.428641 2.432972 21 H 4.679836 6.320952 6.321023 4.970125 4.969855 22 O 3.756801 5.100443 4.493048 2.926318 4.457779 23 O 2.796315 4.493009 5.100539 4.458023 2.926023 11 12 13 14 15 11 H 0.000000 12 H 1.769177 0.000000 13 H 2.286145 2.903941 0.000000 14 H 2.904008 2.319668 1.769167 0.000000 15 C 4.357911 2.750320 4.357856 2.750216 0.000000 16 C 4.205229 3.324750 3.801192 2.787613 2.314489 17 C 3.801092 2.787634 4.205248 3.324653 2.314488 18 H 3.889540 2.271933 3.889421 2.271802 1.097640 19 H 5.045953 4.352723 4.360780 3.522110 3.226642 20 H 4.360583 3.522056 5.045958 4.352611 3.226644 21 H 5.418201 3.748656 5.418146 3.748563 1.098243 22 O 4.559309 3.342267 3.932166 2.401436 1.451737 23 O 3.932133 2.401461 4.559256 3.342134 1.451729 16 17 18 19 20 16 C 0.000000 17 C 1.415200 0.000000 18 H 2.998744 2.998744 0.000000 19 H 1.075068 2.268504 3.959883 0.000000 20 H 2.268513 1.075064 3.959877 2.819646 0.000000 21 H 3.044277 3.044281 1.860847 3.776316 3.776334 22 O 1.414249 2.301438 2.082776 2.059591 3.287844 23 O 2.301442 1.414258 2.082776 3.287837 2.059593 21 22 23 21 H 0.000000 22 O 2.075725 0.000000 23 O 2.075722 2.329362 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9037378 1.1009547 1.0258625 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5226544060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= 0.013022 -0.000001 -0.004463 Rot= 0.999988 0.000000 0.004849 0.000000 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.669520945803E-02 A.U. after 18 cycles NFock= 17 Conv=0.24D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.99D-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 -0.002448445 0.005228391 -0.002766215 2 6 -0.002443358 -0.005226210 -0.002762809 3 6 0.015017353 -0.002749792 -0.005183059 4 6 -0.000557369 0.000125673 0.000742527 5 6 -0.000562278 -0.000123186 0.000749105 6 6 0.015026621 0.002743376 -0.005188366 7 1 -0.000575325 -0.000175395 0.000662436 8 1 -0.000575634 0.000175773 0.000661859 9 1 -0.000063703 -0.000073918 -0.000032507 10 1 -0.000072790 0.000068154 -0.000025570 11 1 -0.000128337 -0.000049417 -0.000123723 12 1 -0.000059575 0.000039890 0.000223772 13 1 -0.000129898 0.000048806 -0.000124488 14 1 -0.000059493 -0.000038643 0.000223739 15 6 -0.000798060 0.000001840 -0.000465044 16 6 -0.011872689 0.007602544 0.008254337 17 6 -0.011881736 -0.007596302 0.008260431 18 1 -0.000012955 -0.000000080 -0.000028102 19 1 0.001240216 -0.000755793 -0.000853525 20 1 0.001247895 0.000756089 -0.000863495 21 1 -0.000077602 -0.000000099 -0.000054196 22 8 -0.000106573 -0.000432556 -0.000653290 23 8 -0.000106266 0.000430854 -0.000653815 ------------------------------------------------------------------- Cartesian Forces: Max 0.015026621 RMS 0.004078034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014039 at pt 47 Maximum DWI gradient std dev = 0.024371329 at pt 32 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 0.25773 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.047780 -0.691732 -0.688725 2 6 0 -2.047859 0.691573 -0.688765 3 6 0 -1.080341 1.347926 0.107993 4 6 0 -0.723827 0.770807 1.455577 5 6 0 -0.723799 -0.770675 1.455646 6 6 0 -1.080157 -1.347914 0.108068 7 1 0 -2.653732 -1.253870 -1.392184 8 1 0 -2.653879 1.253592 -1.392265 9 1 0 -0.955218 2.427446 0.026088 10 1 0 -0.954928 -2.427435 0.026249 11 1 0 -1.445242 -1.143679 2.210359 12 1 0 0.267443 -1.159127 1.767560 13 1 0 -1.445193 1.143853 2.210343 14 1 0 0.267438 1.159318 1.767350 15 6 0 2.339915 0.000091 0.377358 16 6 0 0.581641 0.715746 -0.957369 17 6 0 0.581660 -0.715893 -0.957228 18 1 0 2.198535 0.000194 1.465930 19 1 0 0.380506 1.401777 -1.761816 20 1 0 0.380623 -1.402074 -1.761588 21 1 0 3.381828 0.000087 0.030037 22 8 0 1.677492 1.164357 -0.180535 23 8 0 1.677554 -1.164308 -0.180313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383306 0.000000 3 C 2.393930 1.414819 0.000000 4 C 2.913744 2.521417 1.508692 0.000000 5 C 2.521405 2.913727 2.536091 1.541482 0.000000 6 C 1.414831 2.393930 2.695839 2.536086 1.508696 7 H 1.085372 2.155604 3.390491 3.991691 3.473939 8 H 2.155600 1.085374 2.176165 3.473958 3.991674 9 H 3.381408 2.172127 1.089829 2.200325 3.510721 10 H 2.172136 3.381413 3.778327 3.510717 2.200329 11 H 2.995329 3.483708 3.280425 2.180686 1.108695 12 H 3.407646 3.849578 3.294844 2.191938 1.109389 13 H 3.483831 2.995428 2.143511 1.108695 2.180687 14 H 3.849536 3.407622 2.146054 1.109391 2.191936 15 C 4.568043 4.568077 3.686104 3.338124 3.338132 16 C 2.994499 2.643294 2.072880 2.744009 3.120298 17 C 2.643224 2.994563 2.855922 3.120289 2.743936 18 H 4.811704 4.811713 3.796235 3.022276 3.022314 19 H 3.380959 2.748233 2.373428 3.459666 4.036223 20 H 2.748228 3.381099 3.632113 4.036256 3.459624 21 H 5.520496 5.520537 4.661941 4.413907 4.413911 22 O 4.192967 3.789467 2.778954 2.932247 3.491079 23 O 3.789449 4.193033 3.741714 3.491051 2.932201 6 7 8 9 10 6 C 0.000000 7 H 2.176175 0.000000 8 H 3.390492 2.507462 0.000000 9 H 3.778316 4.295176 2.505016 0.000000 10 H 1.089836 2.505023 4.295180 4.854881 0.000000 11 H 2.143509 3.801435 4.492952 4.214747 2.580460 12 H 2.146061 4.304210 4.933541 4.170267 2.476885 13 H 3.280505 4.493088 3.801545 2.580436 4.214822 14 H 3.294760 4.933494 4.304201 2.476898 4.170181 15 C 3.685990 5.444282 5.444337 4.107717 4.107572 16 C 2.855770 3.812622 3.308626 2.501808 3.634300 17 C 2.072665 3.308529 3.812721 3.634485 2.501541 18 H 3.796183 5.769401 5.769420 4.232121 4.232068 19 H 3.631914 4.049159 3.060395 2.456167 4.432090 20 H 2.373272 3.060348 4.049341 4.432322 2.455895 21 H 4.661813 6.326382 6.326450 4.970116 4.969943 22 O 3.741580 5.106409 4.498558 2.927327 4.457955 23 O 2.778820 4.498520 5.106504 4.458115 2.927135 11 12 13 14 15 11 H 0.000000 12 H 1.769067 0.000000 13 H 2.287532 2.903945 0.000000 14 H 2.904019 2.318445 1.769064 0.000000 15 C 4.358384 2.751652 4.358333 2.751553 0.000000 16 C 4.195262 3.322515 3.784935 2.778412 2.320600 17 C 3.784831 2.778428 4.195271 3.322421 2.320606 18 H 3.890981 2.272471 3.890869 2.272347 1.097715 19 H 5.058743 4.362053 4.379241 3.539292 3.221812 20 H 4.379145 3.539310 5.058812 4.361988 3.221798 21 H 5.418728 3.749955 5.418678 3.749867 1.098279 22 O 4.560139 3.343933 3.932922 2.404690 1.451056 23 O 3.932886 2.404714 4.560087 3.343809 1.451050 16 17 18 19 20 16 C 0.000000 17 C 1.431639 0.000000 18 H 2.999790 2.999794 0.000000 19 H 1.076210 2.274280 3.960809 0.000000 20 H 2.274277 1.076222 3.960812 2.803851 0.000000 21 H 3.054208 3.054220 1.860638 3.766086 3.766060 22 O 1.416196 2.310723 2.082693 2.058881 3.281488 23 O 2.310724 1.416212 2.082692 3.281506 2.058881 21 22 23 21 H 0.000000 22 O 2.074760 0.000000 23 O 2.074757 2.328665 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066385 1.1037286 1.0281482 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6423357974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= 0.000089 0.000000 -0.000109 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.106328821963E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.90D-08 Max=9.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.52D-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 -0.004409496 0.008978643 -0.005138492 2 6 -0.004408572 -0.008979580 -0.005137669 3 6 0.029899964 -0.005834203 -0.011157485 4 6 -0.001104101 0.000215428 0.001509649 5 6 -0.001105021 -0.000214185 0.001510942 6 6 0.029905597 0.005830589 -0.011161383 7 1 -0.001232178 -0.000415194 0.001371264 8 1 -0.001231956 0.000415202 0.001370980 9 1 -0.000147942 -0.000121483 -0.000051328 10 1 -0.000152634 0.000120631 -0.000048191 11 1 -0.000277469 -0.000128351 -0.000271912 12 1 -0.000106284 0.000107776 0.000498134 13 1 -0.000277834 0.000128227 -0.000272159 14 1 -0.000106340 -0.000107266 0.000498162 15 6 -0.001708488 -0.000000073 -0.001016711 16 6 -0.023901605 0.014282903 0.016985910 17 6 -0.023909974 -0.014282198 0.016988251 18 1 -0.000019915 0.000000034 -0.000054741 19 1 0.002385079 -0.001391596 -0.001834110 20 1 0.002388963 0.001394544 -0.001836070 21 1 -0.000152446 0.000000010 -0.000120985 22 8 -0.000163604 -0.000856584 -0.001316037 23 8 -0.000163743 0.000856725 -0.001316018 ------------------------------------------------------------------- Cartesian Forces: Max 0.029905597 RMS 0.008104964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015058 at pt 13 Maximum DWI gradient std dev = 0.011050448 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.51541 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.050213 -0.686834 -0.691576 2 6 0 -2.050292 0.686674 -0.691616 3 6 0 -1.063423 1.344616 0.101591 4 6 0 -0.724442 0.770916 1.456399 5 6 0 -0.724415 -0.770783 1.456469 6 6 0 -1.063236 -1.344606 0.101664 7 1 0 -2.662313 -1.256901 -1.382922 8 1 0 -2.662459 1.256623 -1.383005 9 1 0 -0.956125 2.426837 0.025774 10 1 0 -0.955859 -2.426833 0.025950 11 1 0 -1.447206 -1.144626 2.208376 12 1 0 0.266724 -1.158369 1.771022 13 1 0 -1.447159 1.144800 2.208358 14 1 0 0.266719 1.158563 1.770812 15 6 0 2.338923 0.000091 0.376770 16 6 0 0.568141 0.723673 -0.947645 17 6 0 0.568155 -0.723820 -0.947503 18 1 0 2.198420 0.000195 1.465552 19 1 0 0.395987 1.392982 -1.774703 20 1 0 0.396121 -1.393267 -1.774487 21 1 0 3.380788 0.000087 0.029171 22 8 0 1.677416 1.163988 -0.181091 23 8 0 1.677478 -1.163940 -0.180869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373509 0.000000 3 C 2.393670 1.426875 0.000000 4 C 2.914875 2.525657 1.509817 0.000000 5 C 2.525645 2.914858 2.534864 1.541699 0.000000 6 C 1.426890 2.393673 2.689223 2.534861 1.509824 7 H 1.085174 2.151734 3.395308 3.991131 3.471873 8 H 2.151730 1.085177 2.183731 3.471892 3.991115 9 H 3.377361 2.177157 1.090166 2.200555 3.510748 10 H 2.177165 3.377367 3.773741 3.510746 2.200557 11 H 2.997150 3.482431 3.283620 2.181091 1.107949 12 H 3.413932 3.851926 3.289563 2.191697 1.109740 13 H 3.482553 2.997248 2.150732 1.107949 2.181090 14 H 3.851885 3.413908 2.142474 1.109742 2.191696 15 C 4.569216 4.569250 3.668710 3.338259 3.338268 16 C 2.985109 2.631180 2.036779 2.729915 3.111891 17 C 2.631106 2.985170 2.835679 3.111879 2.729840 18 H 4.814155 4.814164 3.782523 3.022783 3.022822 19 H 3.388612 2.766989 2.377540 3.475967 4.046931 20 H 2.767000 3.388761 3.625734 4.046971 3.475940 21 H 5.521513 5.521554 4.643707 4.414077 4.414081 22 O 4.193013 3.792660 2.761292 2.933395 3.491953 23 O 3.792642 4.193078 3.726282 3.491924 2.933349 6 7 8 9 10 6 C 0.000000 7 H 2.183743 0.000000 8 H 3.395312 2.513523 0.000000 9 H 3.773727 4.297142 2.503125 0.000000 10 H 1.090173 2.503127 4.297148 4.853670 0.000000 11 H 2.150735 3.792956 4.487855 4.214292 2.578461 12 H 2.142484 4.305384 4.935604 4.170726 2.479715 13 H 3.283702 4.487991 3.793066 2.578451 4.214361 14 H 3.289482 4.935558 4.305376 2.479723 4.170648 15 C 3.668594 5.448752 5.448807 4.107266 4.107143 16 C 2.835528 3.814180 3.303081 2.484290 3.632651 17 C 2.036557 3.302982 3.814274 3.632814 2.484046 18 H 3.782470 5.772419 5.772437 4.232341 4.232303 19 H 3.625531 4.065534 3.086440 2.477655 4.434053 20 H 2.377400 3.086411 4.065721 4.434265 2.477434 21 H 4.643577 6.331911 6.331979 4.969702 4.969553 22 O 3.726147 5.112568 4.504186 2.927989 4.457690 23 O 2.761156 4.504149 5.112661 4.457829 2.927821 11 12 13 14 15 11 H 0.000000 12 H 1.768905 0.000000 13 H 2.289425 2.904005 0.000000 14 H 2.904080 2.316931 1.768902 0.000000 15 C 4.358891 2.753175 4.358840 2.753078 0.000000 16 C 4.184810 3.320254 3.768175 2.769476 2.326654 17 C 3.768067 2.769490 4.184817 3.320161 2.326664 18 H 3.892684 2.273110 3.892573 2.272987 1.097810 19 H 5.069687 4.370156 4.395857 3.555607 3.216206 20 H 4.395779 3.555637 5.069765 4.370095 3.216183 21 H 5.419302 3.751461 5.419253 3.751374 1.098321 22 O 4.560977 3.345764 3.933549 2.408323 1.450330 23 O 3.933512 2.408347 4.560926 3.345642 1.450323 16 17 18 19 20 16 C 0.000000 17 C 1.447493 0.000000 18 H 3.000792 3.000799 0.000000 19 H 1.077792 2.279200 3.960792 0.000000 20 H 2.279188 1.077803 3.960792 2.786250 0.000000 21 H 3.064104 3.064121 1.860427 3.755417 3.755377 22 O 1.418441 2.319842 2.082617 2.057693 3.274169 23 O 2.319840 1.418460 2.082616 3.274199 2.057690 21 22 23 21 H 0.000000 22 O 2.073729 0.000000 23 O 2.073726 2.327928 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9097267 1.1066316 1.0304585 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7780461767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= 0.000062 0.000000 -0.000071 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.168322979727E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.09D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.14D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.08D-08 Max=5.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.89D-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 -0.005339162 0.010197871 -0.006520911 2 6 -0.005338993 -0.010199562 -0.006520249 3 6 0.040958267 -0.008421809 -0.016336586 4 6 -0.001360858 0.000226262 0.001897130 5 6 -0.001361086 -0.000225364 0.001897267 6 6 0.040963166 0.008419588 -0.016340157 7 1 -0.001748371 -0.000625218 0.001981701 8 1 -0.001748234 0.000625131 0.001981400 9 1 -0.000134071 -0.000188894 -0.000092158 10 1 -0.000137839 0.000187926 -0.000089731 11 1 -0.000444797 -0.000224655 -0.000489058 12 1 -0.000163601 0.000170531 0.000772989 13 1 -0.000445037 0.000224548 -0.000489057 14 1 -0.000163605 -0.000170155 0.000773045 15 6 -0.002567664 -0.000000347 -0.001513256 16 6 -0.033029099 0.018546563 0.023823700 17 6 -0.033036197 -0.018544350 0.023826941 18 1 -0.000024551 0.000000042 -0.000079327 19 1 0.003058185 -0.001981773 -0.002305023 20 1 0.003060533 0.001983599 -0.002306820 21 1 -0.000223294 -0.000000020 -0.000187375 22 8 -0.000386601 -0.001220730 -0.001842326 23 8 -0.000387094 0.001220816 -0.001842138 ------------------------------------------------------------------- Cartesian Forces: Max 0.040963166 RMS 0.011080225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017976 at pt 19 Maximum DWI gradient std dev = 0.006536769 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.77308 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052275 -0.682933 -0.694163 2 6 0 -2.052354 0.682772 -0.694203 3 6 0 -1.046459 1.341046 0.094635 4 6 0 -0.724963 0.770992 1.457127 5 6 0 -0.724935 -0.770859 1.457196 6 6 0 -1.046271 -1.341036 0.094707 7 1 0 -2.671114 -1.260162 -1.372987 8 1 0 -2.671260 1.259883 -1.373070 9 1 0 -0.956476 2.425895 0.025216 10 1 0 -0.956226 -2.425895 0.025403 11 1 0 -1.449611 -1.145857 2.205606 12 1 0 0.265843 -1.157504 1.775062 13 1 0 -1.449565 1.146031 2.205589 14 1 0 0.265838 1.157700 1.774852 15 6 0 2.337809 0.000091 0.376120 16 6 0 0.554425 0.731101 -0.937629 17 6 0 0.554437 -0.731246 -0.937486 18 1 0 2.198297 0.000195 1.465143 19 1 0 0.410336 1.383386 -1.785895 20 1 0 0.410479 -1.383664 -1.785686 21 1 0 3.379633 0.000087 0.028194 22 8 0 1.677255 1.163599 -0.181669 23 8 0 1.677316 -1.163551 -0.181447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365705 0.000000 3 C 2.393816 1.437850 0.000000 4 C 2.916111 2.529420 1.511524 0.000000 5 C 2.529408 2.916093 2.533791 1.541852 0.000000 6 C 1.437866 2.393822 2.682082 2.533790 1.511534 7 H 1.084877 2.149094 3.399956 3.990317 3.469433 8 H 2.149091 1.084879 2.191055 3.469452 3.990301 9 H 3.373884 2.181052 1.090786 2.200607 3.510473 10 H 2.181058 3.373891 3.768658 3.510471 2.200607 11 H 2.997693 3.480815 3.286855 2.181662 1.107202 12 H 3.419935 3.854597 3.284619 2.191318 1.110033 13 H 3.480938 2.997791 2.157928 1.107202 2.181662 14 H 3.854557 3.419912 2.139829 1.110035 2.191318 15 C 4.569996 4.570030 3.651118 3.338178 3.338187 16 C 2.975508 2.618565 2.000108 2.715378 3.102875 17 C 2.618489 2.975566 2.814700 3.102862 2.715302 18 H 4.816287 4.816296 3.768901 3.023184 3.023222 19 H 3.394997 2.783432 2.379167 3.490146 4.055521 20 H 2.783451 3.395149 3.616948 4.055565 3.490126 21 H 5.522131 5.522173 4.625243 4.414051 4.414055 22 O 4.193056 3.795242 2.743437 2.934355 3.492639 23 O 3.795223 4.193121 3.710550 3.492610 2.934309 6 7 8 9 10 6 C 0.000000 7 H 2.191068 0.000000 8 H 3.399962 2.520045 0.000000 9 H 3.768642 4.299067 2.501054 0.000000 10 H 1.090793 2.501053 4.299073 4.851790 0.000000 11 H 2.157933 3.783049 4.481845 4.213632 2.575890 12 H 2.139841 4.306560 4.937719 4.170944 2.482655 13 H 3.286940 4.481980 3.783160 2.575891 4.213698 14 H 3.284539 4.937674 4.306553 2.482659 4.170871 15 C 3.651001 5.453157 5.453211 4.106089 4.105980 16 C 2.814551 3.815595 3.297614 2.466216 3.629892 17 C 1.999883 3.297513 3.815685 3.630041 2.465987 18 H 3.768848 5.775347 5.775366 4.232021 4.231994 19 H 3.616744 4.080952 3.111577 2.497023 4.433837 20 H 2.379036 3.111557 4.081140 4.434035 2.496832 21 H 4.625111 6.337434 6.337502 4.968540 4.968407 22 O 3.710414 5.118805 4.509799 2.927922 4.456744 23 O 2.743299 4.509761 5.118898 4.456870 2.927771 11 12 13 14 15 11 H 0.000000 12 H 1.768696 0.000000 13 H 2.291888 2.904178 0.000000 14 H 2.904253 2.315204 1.768694 0.000000 15 C 4.359445 2.755015 4.359396 2.754918 0.000000 16 C 4.173614 3.317951 3.750728 2.760946 2.332546 17 C 3.750618 2.760959 4.173621 3.317858 2.332558 18 H 3.894734 2.273916 3.894624 2.273793 1.097922 19 H 5.078243 4.376918 4.409933 3.570817 3.209823 20 H 4.409863 3.570853 5.078325 4.376857 3.209795 21 H 5.419954 3.753299 5.419906 3.753212 1.098385 22 O 4.561794 3.347895 3.933994 2.412490 1.449556 23 O 3.933956 2.412514 4.561742 3.347773 1.449549 16 17 18 19 20 16 C 0.000000 17 C 1.462347 0.000000 18 H 3.001641 3.001650 0.000000 19 H 1.079718 2.283031 3.959705 0.000000 20 H 2.283013 1.079730 3.959703 2.767049 0.000000 21 H 3.073922 3.073941 1.860209 3.744483 3.744436 22 O 1.421013 2.328608 2.082543 2.055949 3.265906 23 O 2.328605 1.421035 2.082542 3.265942 2.055945 21 22 23 21 H 0.000000 22 O 2.072654 0.000000 23 O 2.072651 2.327150 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9131954 1.1097504 1.0328665 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9398278931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= 0.000028 0.000000 -0.000029 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.245667104351E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-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 -0.005241282 0.009500457 -0.006917010 2 6 -0.005241775 -0.009502511 -0.006916411 3 6 0.047970975 -0.010491540 -0.020494782 4 6 -0.001311052 0.000175038 0.001888508 5 6 -0.001310894 -0.000174364 0.001887876 6 6 0.047974371 0.010489391 -0.020497559 7 1 -0.002086904 -0.000784168 0.002463687 8 1 -0.002086888 0.000784015 0.002463399 9 1 -0.000006768 -0.000291336 -0.000166308 10 1 -0.000010020 0.000290529 -0.000164252 11 1 -0.000628444 -0.000326014 -0.000766229 12 1 -0.000233432 0.000215364 0.001036101 13 1 -0.000628648 0.000325866 -0.000766085 14 1 -0.000233388 -0.000215067 0.001036202 15 6 -0.003344541 -0.000000440 -0.001932950 16 6 -0.039069942 0.020276877 0.028632553 17 6 -0.039075077 -0.020273509 0.028635121 18 1 -0.000031750 0.000000040 -0.000101210 19 1 0.003255199 -0.002448199 -0.002310702 20 1 0.003256596 0.002449664 -0.002311869 21 1 -0.000287832 -0.000000052 -0.000244750 22 8 -0.000813765 -0.001497953 -0.002226746 23 8 -0.000814739 0.001497911 -0.002226584 ------------------------------------------------------------------- Cartesian Forces: Max 0.047974371 RMS 0.012978048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015283 at pt 45 Maximum DWI gradient std dev = 0.004541746 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.03076 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053947 -0.679899 -0.696478 2 6 0 -2.054026 0.679738 -0.696518 3 6 0 -1.029488 1.337226 0.087169 4 6 0 -0.725371 0.771037 1.457720 5 6 0 -0.725344 -0.770904 1.457789 6 6 0 -1.029299 -1.337217 0.087240 7 1 0 -2.680023 -1.263615 -1.362390 8 1 0 -2.680169 1.263335 -1.362474 9 1 0 -0.956104 2.424588 0.024361 10 1 0 -0.955867 -2.424591 0.024555 11 1 0 -1.452519 -1.147356 2.201941 12 1 0 0.264758 -1.156593 1.779698 13 1 0 -1.452474 1.147528 2.201925 14 1 0 0.264753 1.156789 1.779489 15 6 0 2.336564 0.000091 0.375409 16 6 0 0.540554 0.737987 -0.927342 17 6 0 0.540565 -0.738131 -0.927198 18 1 0 2.198149 0.000195 1.464696 19 1 0 0.423215 1.373160 -1.795192 20 1 0 0.423362 -1.373433 -1.794987 21 1 0 3.378354 0.000087 0.027112 22 8 0 1.676980 1.163193 -0.182268 23 8 0 1.677042 -1.163144 -0.182046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359636 0.000000 3 C 2.394246 1.447803 0.000000 4 C 2.917345 2.532667 1.513759 0.000000 5 C 2.532654 2.917327 2.532848 1.541942 0.000000 6 C 1.447821 2.394254 2.674444 2.532849 1.513771 7 H 1.084497 2.147528 3.404388 3.989172 3.466546 8 H 2.147525 1.084499 2.198107 3.466567 3.989155 9 H 3.370862 2.183942 1.091644 2.200451 3.509863 10 H 2.183946 3.370869 3.763059 3.509862 2.200450 11 H 2.996843 3.478670 3.290040 2.182394 1.106464 12 H 3.425650 3.857527 3.280070 2.190841 1.110262 13 H 3.478793 2.996943 2.164970 1.106465 2.182393 14 H 3.857487 3.425628 2.138122 1.110264 2.190841 15 C 4.570330 4.570364 3.633362 3.337844 3.337852 16 C 2.965659 2.605479 1.962995 2.700404 3.093235 17 C 2.605401 2.965716 2.793048 3.093221 2.700326 18 H 4.818041 4.818051 3.755379 3.023445 3.023483 19 H 3.399788 2.797257 2.378008 3.501891 4.061784 20 H 2.797279 3.399941 3.605684 4.061828 3.501873 21 H 5.522305 5.522347 4.606584 4.413793 4.413796 22 O 4.192996 3.797182 2.725409 2.935071 3.493090 23 O 3.797163 4.193061 3.694541 3.493062 2.935024 6 7 8 9 10 6 C 0.000000 7 H 2.198121 0.000000 8 H 3.404397 2.526951 0.000000 9 H 3.763043 4.300909 2.498843 0.000000 10 H 1.091652 2.498839 4.300915 4.849180 0.000000 11 H 2.164977 3.771570 4.474776 4.212727 2.572743 12 H 2.138135 4.307657 4.939828 4.170920 2.485613 13 H 3.290127 4.474911 3.771682 2.572751 4.212790 14 H 3.279992 4.939784 4.307650 2.485615 4.170851 15 C 3.633244 5.457384 5.457439 4.104033 4.103935 16 C 2.792899 3.816778 3.292171 2.447519 3.625919 17 C 1.962769 3.292068 3.816866 3.626056 2.447303 18 H 3.755326 5.778078 5.778097 4.231024 4.231006 19 H 3.605481 4.095118 3.135331 2.513722 4.431282 20 H 2.377880 3.135314 4.095304 4.431469 2.513551 21 H 4.606452 6.342837 6.342905 4.966462 4.966341 22 O 3.694405 5.124994 4.515270 2.926935 4.454981 23 O 2.725270 4.515232 5.125085 4.455097 2.926797 11 12 13 14 15 11 H 0.000000 12 H 1.768450 0.000000 13 H 2.294884 2.904503 0.000000 14 H 2.904578 2.313382 1.768448 0.000000 15 C 4.360046 2.757231 4.359998 2.757134 0.000000 16 C 4.161643 3.315654 3.732586 2.752888 2.338227 17 C 3.732474 2.752901 4.161650 3.315562 2.338241 18 H 3.897150 2.274947 3.897041 2.274824 1.098045 19 H 5.084138 4.382305 4.421093 3.584728 3.202770 20 H 4.421027 3.584766 5.084222 4.382244 3.202738 21 H 5.420686 3.755522 5.420639 3.755435 1.098470 22 O 4.562549 3.350386 3.934222 2.417212 1.448745 23 O 3.934183 2.417235 4.562499 3.350264 1.448738 16 17 18 19 20 16 C 0.000000 17 C 1.476119 0.000000 18 H 3.002300 3.002310 0.000000 19 H 1.081840 2.285768 3.957562 0.000000 20 H 2.285747 1.081852 3.957557 2.746593 0.000000 21 H 3.083599 3.083621 1.859982 3.733492 3.733441 22 O 1.423868 2.336962 2.082467 2.053664 3.256822 23 O 2.336958 1.423891 2.082467 3.256864 2.053659 21 22 23 21 H 0.000000 22 O 2.071552 0.000000 23 O 2.071549 2.326337 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9171079 1.1131069 1.0353930 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1312254523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000010 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.332336380942E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004505399 0.007972498 -0.006683293 2 6 -0.004506492 -0.007974736 -0.006682765 3 6 0.052000745 -0.012077627 -0.023657805 4 6 -0.001066257 0.000096217 0.001580607 5 6 -0.001065852 -0.000095730 0.001579428 6 6 0.052001749 0.012074986 -0.023659238 7 1 -0.002280475 -0.000896090 0.002837700 8 1 -0.002280574 0.000895893 0.002837455 9 1 0.000196505 -0.000405657 -0.000262457 10 1 0.000193638 0.000404989 -0.000260666 11 1 -0.000816117 -0.000418337 -0.001071660 12 1 -0.000311444 0.000237295 0.001274112 13 1 -0.000816327 0.000418139 -0.001071436 14 1 -0.000311366 -0.000237056 0.001274278 15 6 -0.004034493 -0.000000452 -0.002272542 16 6 -0.042714524 0.020311288 0.031853954 17 6 -0.042717026 -0.020306591 0.031855170 18 1 -0.000042769 0.000000033 -0.000120111 19 1 0.003109878 -0.002769919 -0.002033962 20 1 0.003110555 0.002771102 -0.002034670 21 1 -0.000345395 -0.000000078 -0.000292349 22 8 -0.001398561 -0.001695751 -0.002494903 23 8 -0.001399998 0.001695583 -0.002494847 ------------------------------------------------------------------- Cartesian Forces: Max 0.052001749 RMS 0.014096101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010990 at pt 45 Maximum DWI gradient std dev = 0.003259020 at pt 35 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.28843 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055228 -0.677577 -0.698526 2 6 0 -2.055308 0.677415 -0.698565 3 6 0 -1.012539 1.333185 0.079257 4 6 0 -0.725661 0.771054 1.458147 5 6 0 -0.725633 -0.770921 1.458215 6 6 0 -1.012350 -1.333177 0.079328 7 1 0 -2.688948 -1.267222 -1.351130 8 1 0 -2.689095 1.266941 -1.351216 9 1 0 -0.954904 2.422917 0.023166 10 1 0 -0.954676 -2.422922 0.023366 11 1 0 -1.455970 -1.149091 2.197314 12 1 0 0.263433 -1.155692 1.784921 13 1 0 -1.455926 1.149263 2.197298 14 1 0 0.263428 1.155890 1.784712 15 6 0 2.335182 0.000091 0.374642 16 6 0 0.526596 0.744325 -0.916810 17 6 0 0.526607 -0.744467 -0.916666 18 1 0 2.197960 0.000195 1.464210 19 1 0 0.434386 1.362497 -1.802554 20 1 0 0.434534 -1.362766 -1.802352 21 1 0 3.376941 0.000087 0.025926 22 8 0 1.676568 1.162770 -0.182886 23 8 0 1.676629 -1.162721 -0.182664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354993 0.000000 3 C 2.394851 1.456849 0.000000 4 C 2.918479 2.535377 1.516452 0.000000 5 C 2.535364 2.918461 2.532015 1.541974 0.000000 6 C 1.456868 2.394862 2.666363 2.532019 1.516466 7 H 1.084055 2.146848 3.408588 3.987619 3.463141 8 H 2.146845 1.084057 2.204877 3.463163 3.987602 9 H 3.368177 2.185992 1.092695 2.200085 3.508921 10 H 2.185995 3.368185 3.756969 3.508921 2.200082 11 H 2.994548 3.475837 3.293097 2.183271 1.105745 12 H 3.431077 3.860640 3.275958 2.190305 1.110422 13 H 3.475961 2.994649 2.171754 1.105746 2.183272 14 H 3.860601 3.431055 2.137312 1.110424 2.190306 15 C 4.570189 4.570224 3.615471 3.337233 3.337241 16 C 2.955549 2.591975 1.925576 2.685010 3.082984 17 C 2.591898 2.955605 2.770825 3.082971 2.684933 18 H 4.819378 4.819389 3.741959 3.023544 3.023582 19 H 3.402787 2.808328 2.373956 3.511081 4.065678 20 H 2.808350 3.402940 3.592023 4.065721 3.511063 21 H 5.522003 5.522046 4.587759 4.413274 4.413277 22 O 4.192739 3.798472 2.707223 2.935495 3.493271 23 O 3.798452 4.192805 3.678285 3.493242 2.935448 6 7 8 9 10 6 C 0.000000 7 H 2.204891 0.000000 8 H 3.408599 2.534163 0.000000 9 H 3.756953 4.302641 2.496522 0.000000 10 H 1.092704 2.496515 4.302648 4.845839 0.000000 11 H 2.171762 3.758410 4.466527 4.211559 2.569044 12 H 2.137327 4.308574 4.941854 4.170679 2.488521 13 H 3.293185 4.466664 3.758524 2.569060 4.211619 14 H 3.275882 4.941812 4.308569 2.488521 4.170613 15 C 3.615354 5.461342 5.461397 4.101010 4.100921 16 C 2.770679 3.817680 3.286717 2.428182 3.620712 17 C 1.925350 3.286613 3.817766 3.620839 2.427977 18 H 3.741907 5.780515 5.780534 4.229271 4.229260 19 H 3.591822 4.107849 3.157368 2.527423 4.426385 20 H 2.373829 3.157352 4.108034 4.426562 2.527268 21 H 4.587627 6.348021 6.348089 4.963365 4.963254 22 O 3.678150 5.131022 4.520493 2.924905 4.452322 23 O 2.707084 4.520453 5.131113 4.452430 2.924777 11 12 13 14 15 11 H 0.000000 12 H 1.768179 0.000000 13 H 2.298353 2.905007 0.000000 14 H 2.905083 2.311582 1.768177 0.000000 15 C 4.360686 2.759866 4.360639 2.759770 0.000000 16 C 4.148898 3.313407 3.713763 2.745335 2.343655 17 C 3.713650 2.745348 4.148906 3.313316 2.343670 18 H 3.899936 2.276252 3.899828 2.276129 1.098174 19 H 5.087285 4.386397 4.429172 3.597276 3.195210 20 H 4.429106 3.597315 5.087369 4.386335 3.195176 21 H 5.421491 3.758167 5.421445 3.758081 1.098574 22 O 4.563205 3.353279 3.934206 2.422489 1.447907 23 O 3.934165 2.422511 4.563156 3.353157 1.447900 16 17 18 19 20 16 C 0.000000 17 C 1.488792 0.000000 18 H 3.002739 3.002750 0.000000 19 H 1.084059 2.287488 3.954467 0.000000 20 H 2.287465 1.084072 3.954460 2.725264 0.000000 21 H 3.093074 3.093096 1.859746 3.722652 3.722597 22 O 1.426946 2.344866 2.082391 2.050910 3.247099 23 O 2.344861 1.426971 2.082391 3.247144 2.050904 21 22 23 21 H 0.000000 22 O 2.070436 0.000000 23 O 2.070433 2.325491 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214973 1.1167126 1.0380504 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3541799536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000050 0.000000 0.000055 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.424167185875E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.53D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-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 -0.003460220 0.006323927 -0.006116819 2 6 -0.003461741 -0.006326254 -0.006116344 3 6 0.053954395 -0.013191313 -0.025875592 4 6 -0.000727117 0.000012868 0.001069757 5 6 -0.000726567 -0.000012552 0.001068229 6 6 0.053952271 0.013187807 -0.025875181 7 1 -0.002365670 -0.000968446 0.003127305 8 1 -0.002365866 0.000968227 0.003127119 9 1 0.000436693 -0.000513025 -0.000367682 10 1 0.000434144 0.000512454 -0.000366102 11 1 -0.000996407 -0.000492844 -0.001378844 12 1 -0.000393749 0.000236346 0.001476602 13 1 -0.000996654 0.000492601 -0.001378596 14 1 -0.000393650 -0.000236157 0.001476853 15 6 -0.004637197 -0.000000428 -0.002534000 16 6 -0.044559739 0.019380656 0.033860626 17 6 -0.044559176 -0.019374486 0.033860033 18 1 -0.000057408 0.000000020 -0.000135980 19 1 0.002750484 -0.002957403 -0.001622384 20 1 0.002750638 0.002958356 -0.001622809 21 1 -0.000396585 -0.000000094 -0.000331524 22 8 -0.002089539 -0.001827780 -0.002672293 23 8 -0.002091340 0.001827520 -0.002672374 ------------------------------------------------------------------- Cartesian Forces: Max 0.053954395 RMS 0.014668732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007965 at pt 45 Maximum DWI gradient std dev = 0.002426252 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.54610 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056129 -0.675812 -0.700318 2 6 0 -2.056209 0.675649 -0.700357 3 6 0 -0.995631 1.328962 0.070977 4 6 0 -0.725831 0.771045 1.458383 5 6 0 -0.725803 -0.770911 1.458451 6 6 0 -0.995443 -1.328956 0.071049 7 1 0 -2.697822 -1.270950 -1.339192 8 1 0 -2.697969 1.270668 -1.339278 9 1 0 -0.952822 2.420909 0.021607 10 1 0 -0.952604 -2.420917 0.021813 11 1 0 -1.459985 -1.151023 2.191686 12 1 0 0.261835 -1.154855 1.790701 13 1 0 -1.459942 1.151194 2.191671 14 1 0 0.261831 1.155053 1.790493 15 6 0 2.333658 0.000090 0.373823 16 6 0 0.512619 0.750134 -0.906062 17 6 0 0.512630 -0.750274 -0.905919 18 1 0 2.197715 0.000195 1.463682 19 1 0 0.443724 1.351570 -1.808066 20 1 0 0.443872 -1.351836 -1.807865 21 1 0 3.375383 0.000086 0.024637 22 8 0 1.675996 1.162333 -0.183522 23 8 0 1.676057 -1.162285 -0.183300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351461 0.000000 3 C 2.395552 1.465128 0.000000 4 C 2.919431 2.537551 1.519526 0.000000 5 C 2.537537 2.919413 2.531277 1.541956 0.000000 6 C 1.465147 2.395565 2.657918 2.531282 1.519541 7 H 1.083568 2.146864 3.412561 3.985588 3.459148 8 H 2.146862 1.083570 2.211373 3.459170 3.985571 9 H 3.365731 2.187379 1.093900 2.199524 3.507674 10 H 2.187380 3.365739 3.750448 3.507674 2.199519 11 H 2.990802 3.472193 3.295961 2.184275 1.105052 12 H 3.436220 3.863863 3.272311 2.189751 1.110510 13 H 3.472317 2.990903 2.178194 1.105053 2.184275 14 H 3.863825 3.436200 2.137333 1.110512 2.189751 15 C 4.569557 4.569593 3.597470 3.336333 3.336340 16 C 2.945185 2.578127 1.887980 2.669232 3.072164 17 C 2.578049 2.945241 2.748163 3.072152 2.669155 18 H 4.820277 4.820287 3.728634 3.023468 3.023507 19 H 3.403916 2.816656 2.367078 3.517750 4.067291 20 H 2.816677 3.404067 3.576156 4.067334 3.517731 21 H 5.521206 5.521249 4.568788 4.412479 4.412481 22 O 4.192208 3.799123 2.688890 2.935598 3.493158 23 O 3.799101 4.192273 3.661815 3.493130 2.935550 6 7 8 9 10 6 C 0.000000 7 H 2.211388 0.000000 8 H 3.412574 2.541618 0.000000 9 H 3.750433 4.304256 2.494113 0.000000 10 H 1.093910 2.494102 4.304262 4.841826 0.000000 11 H 2.178201 3.743490 4.457006 4.210125 2.564841 12 H 2.137350 4.309208 4.943720 4.170272 2.491333 13 H 3.296049 4.457143 3.743606 2.564864 4.210184 14 H 3.272236 4.943679 4.309206 2.491332 4.170209 15 C 3.597354 5.464957 5.465013 4.096996 4.096915 16 C 2.748019 3.818286 3.281236 2.408231 3.614332 17 C 1.887756 3.281133 3.818371 3.614451 2.408038 18 H 3.728583 5.782577 5.782596 4.226739 4.226734 19 H 3.575960 4.119073 3.177506 2.538018 4.419258 20 H 2.366953 3.177489 4.119256 4.419426 2.537873 21 H 4.568658 6.352903 6.352972 4.959209 4.959107 22 O 3.661682 5.136801 4.525382 2.921776 4.448751 23 O 2.688751 4.525340 5.136891 4.448851 2.921657 11 12 13 14 15 11 H 0.000000 12 H 1.767899 0.000000 13 H 2.302217 2.905710 0.000000 14 H 2.905786 2.309907 1.767897 0.000000 15 C 4.361355 2.762950 4.361309 2.762854 0.000000 16 C 4.135409 3.311254 3.694292 2.738296 2.348799 17 C 3.694180 2.738309 4.135418 3.311164 2.348815 18 H 3.903084 2.277874 3.902976 2.277751 1.098304 19 H 5.087739 4.389347 4.434185 3.608509 3.187317 20 H 4.434118 3.608547 5.087824 4.389283 3.187281 21 H 5.422356 3.761257 5.422311 3.761171 1.098691 22 O 4.563727 3.356600 3.933926 2.428302 1.447053 23 O 3.933884 2.428324 4.563678 3.356478 1.447046 16 17 18 19 20 16 C 0.000000 17 C 1.500407 0.000000 18 H 3.002939 3.002952 0.000000 19 H 1.086316 2.288310 3.950574 0.000000 20 H 2.288285 1.086329 3.950566 2.703405 0.000000 21 H 3.102288 3.102310 1.859504 3.712133 3.712076 22 O 1.430182 2.352306 2.082315 2.047791 3.236922 23 O 2.352301 1.430207 2.082315 3.236970 2.047784 21 22 23 21 H 0.000000 22 O 2.069315 0.000000 23 O 2.069313 2.324618 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263682 1.1205701 1.0408437 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6091956179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000092 0.000000 0.000093 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.518215803189E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.82D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-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 -0.002299522 0.004861515 -0.005391125 2 6 -0.002301247 -0.004863881 -0.005390691 3 6 0.054380257 -0.013844108 -0.027201539 4 6 -0.000361122 -0.000062989 0.000434984 5 6 -0.000360526 0.000063137 0.000433311 6 6 0.054374417 0.013839451 -0.027198873 7 1 -0.002369897 -0.001008173 0.003348795 8 1 -0.002370163 0.001007947 0.003348682 9 1 0.000683894 -0.000601107 -0.000472224 10 1 0.000681609 0.000600593 -0.000470814 11 1 -0.001160917 -0.000545331 -0.001669522 12 1 -0.000477096 0.000215535 0.001638147 13 1 -0.001161223 0.000545058 -0.001669305 14 1 -0.000476991 -0.000215391 0.001638497 15 6 -0.005154983 -0.000000378 -0.002723080 16 6 -0.044988961 0.017927775 0.034880360 17 6 -0.044985050 -0.017920034 0.034877641 18 1 -0.000075052 0.000000004 -0.000148961 19 1 0.002274871 -0.003030972 -0.001172812 20 1 0.002274679 0.003031747 -0.001173110 21 1 -0.000442150 -0.000000101 -0.000363694 22 8 -0.002841391 -0.001903967 -0.002777211 23 8 -0.002843435 0.001903669 -0.002777457 ------------------------------------------------------------------- Cartesian Forces: Max 0.054380257 RMS 0.014829388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006227 at pt 45 Maximum DWI gradient std dev = 0.001905752 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80379 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056662 -0.674467 -0.701871 2 6 0 -2.056743 0.674304 -0.701910 3 6 0 -0.978776 1.324602 0.062407 4 6 0 -0.725890 0.771014 1.458411 5 6 0 -0.725861 -0.770881 1.458478 6 6 0 -0.978591 -1.324597 0.062480 7 1 0 -2.706600 -1.274779 -1.326535 8 1 0 -2.706748 1.274497 -1.326621 9 1 0 -0.949845 2.418612 0.019672 10 1 0 -0.949635 -2.418622 0.019884 11 1 0 -1.464580 -1.153110 2.185030 12 1 0 0.259933 -1.154124 1.797008 13 1 0 -1.464538 1.153280 2.185016 14 1 0 0.259930 1.154323 1.796802 15 6 0 2.331985 0.000090 0.372955 16 6 0 0.498685 0.755447 -0.895128 17 6 0 0.498698 -0.755584 -0.894986 18 1 0 2.197400 0.000195 1.463111 19 1 0 0.451204 1.340506 -1.811891 20 1 0 0.451351 -1.340769 -1.811690 21 1 0 3.373666 0.000086 0.023238 22 8 0 1.675244 1.161885 -0.184176 23 8 0 1.675305 -1.161837 -0.183954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348771 0.000000 3 C 2.396297 1.472780 0.000000 4 C 2.920135 2.539195 1.522904 0.000000 5 C 2.539180 2.920117 2.530618 1.541894 0.000000 6 C 1.472800 2.396312 2.649199 2.530625 1.522920 7 H 1.083050 2.147415 3.416331 3.983014 3.454495 8 H 2.147413 1.083052 2.217611 3.454519 3.982996 9 H 3.363452 2.188268 1.095227 2.198796 3.506165 10 H 2.188268 3.363460 3.743579 3.506166 2.198791 11 H 2.985609 3.467640 3.298574 2.185382 1.104392 12 H 3.441088 3.867135 3.269147 2.189213 1.110527 13 H 3.467765 2.985711 2.184212 1.104393 2.185382 14 H 3.867097 3.441069 2.138110 1.110529 2.189213 15 C 4.568425 4.568461 3.579373 3.335136 3.335143 16 C 2.934587 2.564006 1.850325 2.653106 3.060825 17 C 2.563930 2.934644 2.725198 3.060815 2.653031 18 H 4.820722 4.820734 3.715389 3.023211 3.023249 19 H 3.403183 2.822354 2.357560 3.522037 4.066786 20 H 2.822372 3.403331 3.558329 4.066827 3.522017 21 H 5.519898 5.519941 4.549684 4.411395 4.411397 22 O 4.191339 3.799147 2.670413 2.935356 3.492736 23 O 3.799124 4.191404 3.645163 3.492708 2.935307 6 7 8 9 10 6 C 0.000000 7 H 2.217625 0.000000 8 H 3.416346 2.549275 0.000000 9 H 3.743564 4.305763 2.491630 0.000000 10 H 1.095237 2.491615 4.305769 4.837234 0.000000 11 H 2.184219 3.726729 4.446117 4.208435 2.560185 12 H 2.138128 4.309455 4.945347 4.169764 2.494029 13 H 3.298663 4.446255 3.726846 2.560213 4.208492 14 H 3.269075 4.945308 4.309454 2.494027 4.169703 15 C 3.579260 5.468171 5.468227 4.092000 4.091926 16 C 2.725057 3.818609 3.275729 2.387722 3.606881 17 C 1.850107 3.275627 3.818694 3.606993 2.387540 18 H 3.715341 5.784194 5.784213 4.223435 4.223436 19 H 3.558139 4.128802 3.195701 2.545560 4.410078 20 H 2.357437 3.195682 4.128983 4.410237 2.545425 21 H 4.549556 6.357421 6.357490 4.953991 4.953896 22 O 3.645034 5.142263 4.529870 2.917535 4.444284 23 O 2.670277 4.529827 5.142353 4.444377 2.917424 11 12 13 14 15 11 H 0.000000 12 H 1.767628 0.000000 13 H 2.306390 2.906625 0.000000 14 H 2.906699 2.308447 1.767625 0.000000 15 C 4.362040 2.766503 4.361995 2.766407 0.000000 16 C 4.121210 3.309239 3.674208 2.731776 2.353633 17 C 3.674096 2.731790 4.121222 3.309151 2.353648 18 H 3.906581 2.279850 3.906474 2.279726 1.098432 19 H 5.085639 4.391346 4.436258 3.618552 3.179246 20 H 4.436190 3.618588 5.085723 4.391281 3.179208 21 H 5.423267 3.764810 5.423224 3.764724 1.098818 22 O 4.564081 3.360371 3.933367 2.434635 1.446192 23 O 3.933324 2.434655 4.564033 3.360250 1.446185 16 17 18 19 20 16 C 0.000000 17 C 1.511031 0.000000 18 H 3.002888 3.002901 0.000000 19 H 1.088578 2.288354 3.946045 0.000000 20 H 2.288329 1.088591 3.946036 2.681275 0.000000 21 H 3.111187 3.111208 1.859257 3.702054 3.701997 22 O 1.433506 2.359280 2.082240 2.044416 3.226453 23 O 2.359275 1.433531 2.082240 3.226503 2.044408 21 22 23 21 H 0.000000 22 O 2.068196 0.000000 23 O 2.068193 2.323722 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9317071 1.1246789 1.0437739 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8959826380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.612185254366E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.49D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -0.001126993 0.003668132 -0.004595771 2 6 -0.001128660 -0.003670518 -0.004595367 3 6 0.053564299 -0.014042801 -0.027676271 4 6 -0.000011243 -0.000125947 -0.000260933 5 6 -0.000010698 0.000125924 -0.000262551 6 6 0.053554294 0.014036784 -0.027671027 7 1 -0.002311936 -0.001020761 0.003511011 8 1 -0.002312245 0.001020547 0.003510978 9 1 0.000916733 -0.000662207 -0.000568663 10 1 0.000914669 0.000661706 -0.000567395 11 1 -0.001303842 -0.000574321 -0.001930658 12 1 -0.000558659 0.000178979 0.001756571 13 1 -0.001304224 0.000574034 -0.001930527 14 1 -0.000558562 -0.000178875 0.001757032 15 6 -0.005589884 -0.000000310 -0.002846455 16 6 -0.044220429 0.016188324 0.035027373 17 6 -0.044213044 -0.016178979 0.035022307 18 1 -0.000095029 -0.000000017 -0.000159225 19 1 0.001753907 -0.003012424 -0.000744125 20 1 0.001753534 0.003013090 -0.000744427 21 1 -0.000482405 -0.000000095 -0.000389808 22 8 -0.003613720 -0.001929794 -0.002820824 23 8 -0.003615864 0.001929529 -0.002821245 ------------------------------------------------------------------- Cartesian Forces: Max 0.053564299 RMS 0.014643686 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= -0.0010614442 Current lowest Hessian eigenvalue = 0.0006211541 Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005343 at pt 67 Maximum DWI gradient std dev = 0.001579826 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06147 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056838 -0.673436 -0.703200 2 6 0 -2.056919 0.673271 -0.703239 3 6 0 -0.961978 1.320150 0.053622 4 6 0 -0.725844 0.770965 1.458213 5 6 0 -0.725815 -0.770831 1.458280 6 6 0 -0.961797 -1.320148 0.053697 7 1 0 -2.715263 -1.278700 -1.313086 8 1 0 -2.715413 1.278417 -1.313172 9 1 0 -0.945970 2.416082 0.017354 10 1 0 -0.945767 -2.416094 0.017569 11 1 0 -1.469778 -1.155312 2.177311 12 1 0 0.257691 -1.153541 1.803828 13 1 0 -1.469737 1.155480 2.177298 14 1 0 0.257688 1.153740 1.803624 15 6 0 2.330148 0.000090 0.372038 16 6 0 0.484853 0.760298 -0.884035 17 6 0 0.484869 -0.760432 -0.883895 18 1 0 2.196998 0.000195 1.462495 19 1 0 0.456873 1.329381 -1.814231 20 1 0 0.457018 -1.329642 -1.814031 21 1 0 3.371768 0.000086 0.021720 22 8 0 1.674293 1.161426 -0.184848 23 8 0 1.674352 -1.161378 -0.184626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.397057 1.479928 0.000000 4 C 2.920539 2.540312 1.526513 0.000000 5 C 2.540297 2.920520 2.530028 1.541796 0.000000 6 C 1.479948 2.397074 2.640298 2.530038 1.526529 7 H 1.082511 2.148377 3.419930 3.979826 3.449102 8 H 2.148375 1.082513 2.223601 3.449126 3.979808 9 H 3.361301 2.188801 1.096649 2.197941 3.504448 10 H 2.188800 3.361309 3.736453 3.504449 2.197934 11 H 2.978958 3.462083 3.300883 2.186568 1.103771 12 H 3.445684 3.870407 3.266491 2.188724 1.110475 13 H 3.462209 2.979060 2.189734 1.103772 2.186569 14 H 3.870370 3.445667 2.139576 1.110477 2.188724 15 C 4.566774 4.566810 3.561186 3.333634 3.333640 16 C 2.923780 2.549680 1.812721 2.636670 3.049019 17 C 2.549607 2.923839 2.702060 3.049012 2.636598 18 H 4.820698 4.820710 3.702207 3.022765 3.022803 19 H 3.400648 2.825586 2.345655 3.524136 4.064354 20 H 2.825602 3.400795 3.538796 4.064394 3.524115 21 H 5.518053 5.518097 4.530447 4.410010 4.410012 22 O 4.190077 3.798548 2.651789 2.934751 3.491992 23 O 3.798525 4.190142 3.628358 3.491964 2.934702 6 7 8 9 10 6 C 0.000000 7 H 2.223614 0.000000 8 H 3.419947 2.557118 0.000000 9 H 3.736440 4.307190 2.489078 0.000000 10 H 1.096659 2.489061 4.307195 4.832176 0.000000 11 H 2.189739 3.708009 4.433748 4.206500 2.555121 12 H 2.139595 4.309208 4.946661 4.169232 2.496612 13 H 3.300972 4.433886 3.708126 2.555153 4.206556 14 H 3.266421 4.946623 4.309210 2.496610 4.169173 15 C 3.561077 5.470935 5.470991 4.086045 4.085978 16 C 2.701923 3.818683 3.270215 2.366723 3.598476 17 C 1.812512 3.270115 3.818768 3.598582 2.366553 18 H 3.702162 5.785303 5.785323 4.219382 4.219388 19 H 3.538612 4.137110 3.212017 2.550213 4.399031 20 H 2.345535 3.211995 4.137288 4.399181 2.550087 21 H 4.530323 6.361521 6.361591 4.947719 4.947631 22 O 3.628234 5.147362 4.533908 2.912185 4.438956 23 O 2.651657 4.533863 5.147452 4.439043 2.912082 11 12 13 14 15 11 H 0.000000 12 H 1.767383 0.000000 13 H 2.310792 2.907760 0.000000 14 H 2.907834 2.307281 1.767380 0.000000 15 C 4.362729 2.770553 4.362685 2.770458 0.000000 16 C 4.106335 3.307414 3.653540 2.725787 2.358124 17 C 3.653431 2.725802 4.106349 3.307329 2.358138 18 H 3.910422 2.282219 3.910316 2.282095 1.098556 19 H 5.081150 4.392598 4.435580 3.627588 3.171111 20 H 4.435510 3.627623 5.081233 4.392533 3.171073 21 H 5.424213 3.768851 5.424171 3.768766 1.098952 22 O 4.564236 3.364619 3.932517 2.441485 1.445327 23 O 3.932472 2.441503 4.564188 3.364498 1.445321 16 17 18 19 20 16 C 0.000000 17 C 1.520730 0.000000 18 H 3.002565 3.002579 0.000000 19 H 1.090826 2.287713 3.941028 0.000000 20 H 2.287688 1.090839 3.941017 2.659023 0.000000 21 H 3.119711 3.119729 1.859010 3.692473 3.692414 22 O 1.436848 2.365784 2.082166 2.040884 3.215807 23 O 2.365781 1.436873 2.082166 3.215859 2.040876 21 22 23 21 H 0.000000 22 O 2.067077 0.000000 23 O 2.067075 2.322804 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374921 1.1290405 1.0468421 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2140414250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000178 0.000000 0.000154 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.704067277492E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.000001320 0.002730366 -0.003773157 2 6 -0.000000030 -0.002732766 -0.003772799 3 6 0.051628217 -0.013784061 -0.027319650 4 6 0.000293578 -0.000173477 -0.000967073 5 6 0.000293974 0.000173272 -0.000968442 6 6 0.051613798 0.013776540 -0.027311659 7 1 -0.002204275 -0.001009851 0.003616911 8 1 -0.002204587 0.001009664 0.003616969 9 1 0.001119998 -0.000691208 -0.000650909 10 1 0.001118110 0.000690686 -0.000649750 11 1 -0.001420693 -0.000579383 -0.002152096 12 1 -0.000635957 0.000130869 0.001831018 13 1 -0.001421164 0.000579103 -0.002152105 14 1 -0.000635882 -0.000130801 0.001831595 15 6 -0.005941207 -0.000000220 -0.002909622 16 6 -0.042359668 0.014275190 0.034337441 17 6 -0.042348816 -0.014264272 0.034329919 18 1 -0.000116726 -0.000000037 -0.000166901 19 1 0.001238108 -0.002920966 -0.000370709 20 1 0.001237687 0.002921584 -0.000371103 21 1 -0.000517137 -0.000000083 -0.000410239 22 8 -0.004368270 -0.001907113 -0.002808502 23 8 -0.004370377 0.001906962 -0.002809137 ------------------------------------------------------------------- Cartesian Forces: Max 0.051628217 RMS 0.014136647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005089 at pt 29 Maximum DWI gradient std dev = 0.001387603 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31917 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056657 -0.672636 -0.704312 2 6 0 -2.056738 0.672471 -0.704351 3 6 0 -0.945240 1.315659 0.044689 4 6 0 -0.725705 0.770900 1.457775 5 6 0 -0.725676 -0.770767 1.457842 6 6 0 -0.945064 -1.315659 0.044767 7 1 0 -2.723817 -1.282720 -1.298723 8 1 0 -2.723968 1.282436 -1.298809 9 1 0 -0.941190 2.413382 0.014640 10 1 0 -0.940995 -2.413396 0.014860 11 1 0 -1.475625 -1.157588 2.168464 12 1 0 0.255058 -1.153140 1.811168 13 1 0 -1.475587 1.157756 2.168450 14 1 0 0.255055 1.153339 1.810967 15 6 0 2.328126 0.000090 0.371067 16 6 0 0.471184 0.764714 -0.872808 17 6 0 0.471205 -0.764844 -0.872670 18 1 0 2.196489 0.000195 1.461825 19 1 0 0.460824 1.318212 -1.815305 20 1 0 0.460968 -1.318470 -1.815107 21 1 0 3.369659 0.000085 0.020063 22 8 0 1.673115 1.160959 -0.185541 23 8 0 1.673174 -1.160911 -0.185319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345108 0.000000 3 C 2.397826 1.486667 0.000000 4 C 2.920591 2.540891 1.530284 0.000000 5 C 2.540876 2.920572 2.529502 1.541667 0.000000 6 C 1.486687 2.397845 2.631317 2.529513 1.530300 7 H 1.081956 2.149661 3.423399 3.975939 3.442864 8 H 2.149660 1.081958 2.229342 3.442889 3.975920 9 H 3.359266 2.189102 1.098143 2.197003 3.502583 10 H 2.189099 3.359275 3.729177 3.502584 2.196996 11 H 2.970794 3.455413 3.302828 2.187813 1.103194 12 H 3.450007 3.873641 3.264372 2.188312 1.110355 13 H 3.455537 2.970896 2.194666 1.103195 2.187814 14 H 3.873606 3.449992 2.141680 1.110357 2.188313 15 C 4.564572 4.564609 3.542904 3.331811 3.331817 16 C 2.912790 2.535208 1.775274 2.619962 3.036792 17 C 2.535139 2.912851 2.678872 3.036788 2.619894 18 H 4.820176 4.820188 3.689062 3.022121 3.022159 19 H 3.396394 2.826538 2.331652 3.524266 4.060185 20 H 2.826553 3.396538 3.517797 4.060224 3.524244 21 H 5.515630 5.515675 4.511064 4.408308 4.408310 22 O 4.188364 3.797313 2.633006 2.933764 3.490912 23 O 3.797289 4.188428 3.611425 3.490884 2.933713 6 7 8 9 10 6 C 0.000000 7 H 2.229353 0.000000 8 H 3.423418 2.565156 0.000000 9 H 3.729165 4.308579 2.486460 0.000000 10 H 1.098152 2.486440 4.308584 4.826779 0.000000 11 H 2.194668 3.687143 4.419735 4.204332 2.549685 12 H 2.141700 4.308353 4.947583 4.168765 2.499102 13 H 3.302917 4.419874 3.687260 2.549721 4.204386 14 H 3.264306 4.947548 4.308358 2.499101 4.168709 15 C 3.542801 5.473201 5.473257 4.079148 4.079087 16 C 2.678741 3.818562 3.264737 2.345309 3.589232 17 C 1.775079 3.264641 3.818649 3.589332 2.345153 18 H 3.689021 5.785836 5.785857 4.214600 4.214609 19 H 3.517621 4.144109 3.226600 2.552203 4.386285 20 H 2.331537 3.226575 4.144284 4.386427 2.552086 21 H 4.510945 6.365158 6.365229 4.940390 4.940309 22 O 3.611307 5.152063 4.537451 2.905723 4.432803 23 O 2.632880 4.537404 5.152151 4.432883 2.905627 11 12 13 14 15 11 H 0.000000 12 H 1.767185 0.000000 13 H 2.315344 2.909127 0.000000 14 H 2.909199 2.306478 1.767183 0.000000 15 C 4.363413 2.775147 4.363371 2.775052 0.000000 16 C 4.090800 3.305843 3.632306 2.720366 2.362225 17 C 3.632202 2.720383 4.090819 3.305761 2.362237 18 H 3.914616 2.285033 3.914512 2.284909 1.098672 19 H 5.074429 4.393316 4.432351 3.635845 3.162986 20 H 4.432281 3.635878 5.074511 4.393251 3.162948 21 H 5.425183 3.773424 5.425143 3.773340 1.099089 22 O 4.564160 3.369389 3.931362 2.448876 1.444461 23 O 3.931316 2.448893 4.564114 3.369268 1.444455 16 17 18 19 20 16 C 0.000000 17 C 1.529557 0.000000 18 H 3.001945 3.001959 0.000000 19 H 1.093054 2.286435 3.935642 0.000000 20 H 2.286413 1.093066 3.935631 2.636682 0.000000 21 H 3.127784 3.127799 1.858765 3.683389 3.683330 22 O 1.440133 2.371804 2.082092 2.037280 3.205051 23 O 2.371803 1.440157 2.082092 3.205104 2.037272 21 22 23 21 H 0.000000 22 O 2.065953 0.000000 23 O 2.065951 2.321869 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9437008 1.1336628 1.0500516 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5631107892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.791928119585E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=6.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.001051260 0.002003244 -0.002940054 2 6 0.001050493 -0.002005659 -0.002939775 3 6 0.048593078 -0.013053015 -0.026130664 4 6 0.000530978 -0.000203877 -0.001640356 5 6 0.000531127 0.000203475 -0.001641294 6 6 0.048574276 0.013043950 -0.026119943 7 1 -0.002054953 -0.000977054 0.003664565 8 1 -0.002055224 0.000976913 0.003664716 9 1 0.001282222 -0.000684486 -0.000713536 10 1 0.001280472 0.000683916 -0.000712463 11 1 -0.001507440 -0.000560244 -0.002324053 12 1 -0.000706599 0.000075095 0.001860759 13 1 -0.001508004 0.000559992 -0.002324257 14 1 -0.000706562 -0.000075058 0.001861452 15 6 -0.006203130 -0.000000103 -0.002915444 16 6 -0.039436714 0.012232793 0.032791996 17 6 -0.039422649 -0.012220452 0.032782062 18 1 -0.000139628 -0.000000062 -0.000171936 19 1 0.000763254 -0.002771305 -0.000071959 20 1 0.000762885 0.002771939 -0.000072508 21 1 -0.000545517 -0.000000058 -0.000424726 22 8 -0.005065838 -0.001834536 -0.002740858 23 8 -0.005067788 0.001834591 -0.002741726 ------------------------------------------------------------------- Cartesian Forces: Max 0.048593078 RMS 0.013308913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005222 at pt 29 Maximum DWI gradient std dev = 0.001307952 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57686 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056103 -0.672010 -0.705205 2 6 0 -2.056184 0.671845 -0.705244 3 6 0 -0.928561 1.311186 0.035676 4 6 0 -0.725486 0.770823 1.457075 5 6 0 -0.725457 -0.770690 1.457142 6 6 0 -0.928392 -1.311189 0.035758 7 1 0 -2.732292 -1.286856 -1.283251 8 1 0 -2.732444 1.286572 -1.283336 9 1 0 -0.935476 2.410587 0.011513 10 1 0 -0.935288 -2.410603 0.011737 11 1 0 -1.482208 -1.159901 2.158372 12 1 0 0.251957 -1.152959 1.819078 13 1 0 -1.482172 1.160067 2.158357 14 1 0 0.251954 1.153158 1.818880 15 6 0 2.325879 0.000090 0.370034 16 6 0 0.457749 0.768703 -0.861473 17 6 0 0.457775 -0.768829 -0.861340 18 1 0 2.195843 0.000195 1.461091 19 1 0 0.463175 1.306954 -1.815335 20 1 0 0.463317 -1.307209 -1.815140 21 1 0 3.367292 0.000085 0.018237 22 8 0 1.671676 1.160484 -0.186258 23 8 0 1.671735 -1.160436 -0.186037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343855 0.000000 3 C 2.398609 1.493069 0.000000 4 C 2.920234 2.540901 1.534147 0.000000 5 C 2.540885 2.920214 2.529036 1.541513 0.000000 6 C 1.493087 2.398630 2.622375 2.529049 1.534162 7 H 1.081390 2.151214 3.426782 3.971234 3.435632 8 H 2.151213 1.081391 2.234814 3.435656 3.971214 9 H 3.357364 2.189281 1.099688 2.196035 3.500639 10 H 2.189278 3.357373 3.721872 3.500641 2.196028 11 H 2.960991 3.447468 3.304335 2.189096 1.102670 12 H 3.454049 3.876806 3.262844 2.188008 1.110165 13 H 3.447592 2.961091 2.198885 1.102670 2.189097 14 H 3.876773 3.454036 2.144389 1.110167 2.188008 15 C 4.561757 4.561794 3.524507 3.329642 3.329648 16 C 2.901642 2.520645 1.738108 2.603020 3.024183 17 C 2.520582 2.901706 2.655753 3.024182 2.602959 18 H 4.819102 4.819114 3.675922 3.021265 3.021303 19 H 3.390494 2.825391 2.315856 3.522644 4.054448 20 H 2.825404 3.390636 3.495546 4.054487 3.522622 21 H 5.512558 5.512602 4.491508 4.406259 4.406261 22 O 4.186129 3.795400 2.614039 2.932365 3.489476 23 O 3.795375 4.186193 3.594386 3.489447 2.932314 6 7 8 9 10 6 C 0.000000 7 H 2.234823 0.000000 8 H 3.426803 2.573428 0.000000 9 H 3.721862 4.309993 2.483775 0.000000 10 H 1.099698 2.483753 4.309999 4.821190 0.000000 11 H 2.198884 3.663823 4.403825 4.201940 2.543899 12 H 2.144409 4.306753 4.948023 4.168471 2.501539 13 H 3.304422 4.403964 3.663937 2.543937 4.201993 14 H 3.262782 4.947991 4.306759 2.501538 4.168417 15 C 3.524412 5.474914 5.474971 4.071298 4.071244 16 C 2.655629 3.818322 3.259369 2.323566 3.579251 17 C 1.737929 3.259277 3.818409 3.579344 2.323426 18 H 3.675887 5.785709 5.785729 4.209088 4.209103 19 H 3.495379 4.149936 3.239663 2.551784 4.371970 20 H 2.315749 3.239636 4.150109 4.372104 2.551677 21 H 4.491397 6.368282 6.368353 4.931975 4.931901 22 O 3.594275 5.156336 4.540458 2.898122 4.425847 23 O 2.613920 4.540409 5.156424 4.425921 2.898034 11 12 13 14 15 11 H 0.000000 12 H 1.767059 0.000000 13 H 2.319968 2.910740 0.000000 14 H 2.910810 2.306117 1.767056 0.000000 15 C 4.364087 2.780360 4.364046 2.780267 0.000000 16 C 4.074606 3.304616 3.610517 2.715594 2.365859 17 C 3.610420 2.715613 4.074629 3.304538 2.365869 18 H 3.919194 2.288364 3.919092 2.288240 1.098779 19 H 5.065593 4.393716 4.426757 3.643595 3.154901 20 H 4.426688 3.643625 5.065675 4.393653 3.154863 21 H 5.426177 3.778604 5.426138 3.778521 1.099228 22 O 4.563821 3.374758 3.929883 2.456876 1.443592 23 O 3.929836 2.456890 4.563775 3.374638 1.443586 16 17 18 19 20 16 C 0.000000 17 C 1.537532 0.000000 18 H 3.000980 3.000994 0.000000 19 H 1.095260 2.284515 3.929978 0.000000 20 H 2.284497 1.095272 3.929967 2.614163 0.000000 21 H 3.135300 3.135311 1.858527 3.674750 3.674692 22 O 1.443270 2.377297 2.082014 2.033672 3.194198 23 O 2.377300 1.443291 2.082014 3.194251 2.033665 21 22 23 21 H 0.000000 22 O 2.064814 0.000000 23 O 2.064812 2.320920 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9503148 1.1385646 1.0534115 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9435391147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000267 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.873783417243E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.001995541 0.001438081 -0.002098792 2 6 0.001995626 -0.001440522 -0.002098634 3 6 0.044419546 -0.011825668 -0.024092304 4 6 0.000679785 -0.000214879 -0.002241222 5 6 0.000679594 0.000214262 -0.002241562 6 6 0.044396813 0.011815183 -0.024079160 7 1 -0.001868722 -0.000921599 0.003647274 8 1 -0.001868906 0.000921524 0.003647514 9 1 0.001393720 -0.000639146 -0.000751248 10 1 0.001392079 0.000638513 -0.000750244 11 1 -0.001559496 -0.000516112 -0.002435210 12 1 -0.000768069 0.000015267 0.001844135 13 1 -0.001560155 0.000515910 -0.002435658 14 1 -0.000768081 -0.000015256 0.001844936 15 6 -0.006361962 0.000000046 -0.002862802 16 6 -0.035434024 0.010070635 0.030333984 17 6 -0.035417368 -0.010057197 0.030321947 18 1 -0.000163309 -0.000000086 -0.000174067 19 1 0.000354826 -0.002572727 0.000141660 20 1 0.000354581 0.002573434 0.000140933 21 1 -0.000565922 -0.000000025 -0.000432268 22 8 -0.005662208 -0.001707088 -0.002614037 23 8 -0.005663888 0.001707451 -0.002615174 ------------------------------------------------------------------- Cartesian Forces: Max 0.044419546 RMS 0.012146873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005559 at pt 19 Maximum DWI gradient std dev = 0.001351407 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.83456 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055137 -0.671516 -0.705857 2 6 0 -2.055218 0.671350 -0.705895 3 6 0 -0.911942 1.306811 0.026652 4 6 0 -0.725205 0.770737 1.456079 5 6 0 -0.725177 -0.770604 1.456146 6 6 0 -0.911782 -1.306819 0.026740 7 1 0 -2.740755 -1.291140 -1.266356 8 1 0 -2.740908 1.290855 -1.266440 9 1 0 -0.928748 2.407785 0.007935 10 1 0 -0.928567 -2.407805 0.008165 11 1 0 -1.489680 -1.162201 2.146838 12 1 0 0.248266 -1.153048 1.827665 13 1 0 -1.489648 1.162367 2.146820 14 1 0 0.248263 1.153247 1.827471 15 6 0 2.323349 0.000090 0.368922 16 6 0 0.444644 0.772252 -0.850065 17 6 0 0.444677 -0.772372 -0.849937 18 1 0 2.195013 0.000194 1.460275 19 1 0 0.464046 1.295498 -1.814549 20 1 0 0.464188 -1.295750 -1.814357 21 1 0 3.364594 0.000085 0.016196 22 8 0 1.669924 1.160005 -0.187006 23 8 0 1.669982 -1.159957 -0.186785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342866 0.000000 3 C 2.399425 1.499172 0.000000 4 C 2.919380 2.540265 1.538021 0.000000 5 C 2.540249 2.919360 2.528633 1.541341 0.000000 6 C 1.499188 2.399447 2.613629 2.528648 1.538034 7 H 1.080817 2.153008 3.430128 3.965531 3.427175 8 H 2.153007 1.080818 2.239968 3.427199 3.965509 9 H 3.355644 2.189452 1.101262 2.195103 3.498702 10 H 2.189448 3.355654 3.714699 3.498706 2.195095 11 H 2.949301 3.437998 3.305297 2.190392 1.102211 12 H 3.457783 3.879870 3.261998 2.187846 1.109901 13 H 3.438120 2.949398 2.202208 1.102211 2.190393 14 H 3.879840 3.457773 2.147697 1.109903 2.187846 15 C 4.558216 4.558253 3.505962 3.327084 3.327090 16 C 2.890357 2.506048 1.701385 2.585895 3.011228 17 C 2.505993 2.890425 2.632835 3.011232 2.585842 18 H 4.817374 4.817386 3.662743 3.020170 3.020207 19 H 3.382990 2.822298 2.298584 3.519474 4.047279 20 H 2.822310 3.383131 3.472228 4.047318 3.519454 21 H 5.508710 5.508754 4.471733 4.403819 4.403821 22 O 4.183271 3.792718 2.594847 2.930512 3.487651 23 O 3.792693 4.183333 3.577265 3.487621 2.930461 6 7 8 9 10 6 C 0.000000 7 H 2.239974 0.000000 8 H 3.430149 2.581995 0.000000 9 H 3.714690 4.311523 2.481025 0.000000 10 H 1.101271 2.481002 4.311529 4.815590 0.000000 11 H 2.202202 3.637541 4.385604 4.199327 2.537774 12 H 2.147717 4.304217 4.947859 4.168490 2.503983 13 H 3.305381 4.385742 3.637651 2.537814 4.199379 14 H 3.261941 4.947830 4.304226 2.503983 4.168440 15 C 3.505877 5.475998 5.476055 4.062442 4.062396 16 C 2.632720 3.818069 3.254237 2.301595 3.568617 17 C 1.701228 3.254151 3.818158 3.568703 2.301473 18 H 3.662715 5.784796 5.784816 4.202817 4.202837 19 H 3.472074 4.154751 3.251487 2.549217 4.356157 20 H 2.298490 3.251459 4.154922 4.356282 2.549121 21 H 4.471633 6.370831 6.370902 4.922385 4.922320 22 O 3.577166 5.160155 4.542877 2.889300 4.418090 23 O 2.594739 4.542828 5.160241 4.418155 2.889220 11 12 13 14 15 11 H 0.000000 12 H 1.767034 0.000000 13 H 2.324568 2.912619 0.000000 14 H 2.912686 2.306295 1.767031 0.000000 15 C 4.364755 2.786328 4.364716 2.786237 0.000000 16 C 4.057726 3.303873 3.588174 2.711627 2.368901 17 C 3.588086 2.711649 4.057755 3.303800 2.368907 18 H 3.924218 2.292328 3.924119 2.292204 1.098873 19 H 5.054692 4.394048 4.418945 3.651178 3.146845 20 H 4.418880 3.651207 5.054773 4.393987 3.146806 21 H 5.427202 3.784526 5.427165 3.784445 1.099367 22 O 4.563175 3.380861 3.928058 2.465620 1.442713 23 O 3.928010 2.465630 4.563130 3.380743 1.442708 16 17 18 19 20 16 C 0.000000 17 C 1.544624 0.000000 18 H 2.999589 2.999602 0.000000 19 H 1.097448 2.281871 3.924096 0.000000 20 H 2.281857 1.097457 3.924086 2.591248 0.000000 21 H 3.142094 3.142100 1.858302 3.666456 3.666398 22 O 1.446136 2.382181 2.081926 2.030122 3.183207 23 O 2.382189 1.446155 2.081926 3.183261 2.030116 21 22 23 21 H 0.000000 22 O 2.063640 0.000000 23 O 2.063639 2.319962 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9573237 1.1437828 1.0569398 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3566699078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.947532574959E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.40D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.002803408 0.000992163 -0.001242432 2 6 0.002804583 -0.000994637 -0.001242462 3 6 0.039039641 -0.010075680 -0.021182779 4 6 0.000715272 -0.000202615 -0.002728723 5 6 0.000714668 0.000201762 -0.002728336 6 6 0.039014057 0.010064142 -0.021167939 7 1 -0.001647597 -0.000839876 0.003552379 8 1 -0.001647641 0.000839884 0.003552698 9 1 0.001444741 -0.000552957 -0.000758317 10 1 0.001443195 0.000552268 -0.000757376 11 1 -0.001570426 -0.000445179 -0.002470427 12 1 -0.000817270 -0.000044983 0.001777538 13 1 -0.001571169 0.000445041 -0.002471160 14 1 -0.000817347 0.000044972 0.001778430 15 6 -0.006391788 0.000000235 -0.002744818 16 6 -0.030315154 0.007788154 0.026880713 17 6 -0.030297066 -0.007774195 0.026867262 18 1 -0.000187343 -0.000000111 -0.000172648 19 1 0.000031596 -0.002328251 0.000264840 20 1 0.000031501 0.002329070 0.000263951 21 1 -0.000575530 0.000000016 -0.000430786 22 8 -0.006101496 -0.001515080 -0.002419086 23 8 -0.006102833 0.001515855 -0.002420524 ------------------------------------------------------------------- Cartesian Forces: Max 0.039039641 RMS 0.010631477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006013 at pt 19 Maximum DWI gradient std dev = 0.001563612 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.09224 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053676 -0.671127 -0.706209 2 6 0 -2.053757 0.670959 -0.706248 3 6 0 -0.895389 1.302654 0.017702 4 6 0 -0.724895 0.770649 1.454730 5 6 0 -0.724867 -0.770517 1.454797 6 6 0 -0.895242 -1.302667 0.017797 7 1 0 -2.749319 -1.295613 -1.247527 8 1 0 -2.749472 1.295329 -1.247609 9 1 0 -0.920841 2.405107 0.003839 10 1 0 -0.920668 -2.405131 0.004073 11 1 0 -1.498319 -1.164414 2.133521 12 1 0 0.243768 -1.153482 1.837136 13 1 0 -1.498291 1.164579 2.133498 14 1 0 0.243764 1.153681 1.836948 15 6 0 2.320431 0.000090 0.367702 16 6 0 0.432028 0.775303 -0.838645 17 6 0 0.432069 -0.775417 -0.838522 18 1 0 2.193915 0.000193 1.459348 19 1 0 0.463551 1.283653 -1.813195 20 1 0 0.463692 -1.283900 -1.813009 21 1 0 3.361446 0.000085 0.013864 22 8 0 1.667773 1.159529 -0.187794 23 8 0 1.667831 -1.159480 -0.187573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342086 0.000000 3 C 2.400310 1.504978 0.000000 4 C 2.917882 2.538826 1.541799 0.000000 5 C 2.538811 2.917861 2.528310 1.541165 0.000000 6 C 1.504991 2.400333 2.605321 2.528326 1.541811 7 H 1.080244 2.155039 3.433489 3.958525 3.417117 8 H 2.155039 1.080245 2.244702 3.417139 3.958502 9 H 3.354206 2.189747 1.102834 2.194296 3.496894 10 H 2.189744 3.354217 3.707895 3.496900 2.194288 11 H 2.935272 3.426571 3.305546 2.191668 1.101839 12 H 3.461145 3.882784 3.261996 2.187880 1.109549 13 H 3.426690 2.935363 2.204347 1.101838 2.191669 14 H 3.882757 3.461137 2.151631 1.109552 2.187881 15 C 4.553749 4.553785 3.487215 3.324064 3.324071 16 C 2.878962 2.491494 1.665372 2.568669 2.997972 17 C 2.491448 2.879033 2.610296 2.997981 2.568626 18 H 4.814804 4.814816 3.649458 3.018787 3.018825 19 H 3.373872 2.817368 2.280189 3.514955 4.038777 20 H 2.817382 3.374010 3.448024 4.038815 3.514938 21 H 5.503869 5.503912 4.451667 4.400914 4.400916 22 O 4.179622 3.789100 2.575367 2.928134 3.485384 23 O 3.789075 4.179682 3.560103 3.485354 2.928084 6 7 8 9 10 6 C 0.000000 7 H 2.244704 0.000000 8 H 3.433511 2.590941 0.000000 9 H 3.707889 4.313302 2.478229 0.000000 10 H 1.102842 2.478205 4.313308 4.810238 0.000000 11 H 2.204337 3.607451 4.364373 4.196487 2.531325 12 H 2.151650 4.300456 4.946899 4.169034 2.506523 13 H 3.305625 4.364510 3.607552 2.531364 4.196537 14 H 3.261946 4.946875 4.300467 2.506524 4.168989 15 C 3.487143 5.476329 5.476384 4.052449 4.052411 16 C 2.610191 3.817964 3.249557 2.279538 3.557403 17 C 1.665242 3.249480 3.818055 3.557481 2.279437 18 H 3.649439 5.782893 5.782911 4.195691 4.195716 19 H 3.447884 4.158741 3.262443 2.544761 4.338853 20 H 2.280111 3.262415 4.158909 4.338968 2.544680 21 H 4.451581 6.372707 6.372777 4.911436 4.911381 22 O 3.560017 5.163473 4.544634 2.879081 4.409494 23 O 2.575271 4.544584 5.163557 4.409551 2.879010 11 12 13 14 15 11 H 0.000000 12 H 1.767153 0.000000 13 H 2.328993 2.914791 0.000000 14 H 2.914853 2.307162 1.767149 0.000000 15 C 4.365436 2.793295 4.365399 2.793206 0.000000 16 C 4.040112 3.303855 3.565290 2.708765 2.371138 17 C 3.565214 2.708789 4.040146 3.303788 2.371139 18 H 3.929810 2.297120 3.929714 2.296998 1.098953 19 H 5.041679 4.394639 4.409011 3.659062 3.138765 20 H 4.408952 3.659089 5.041760 4.394582 3.138727 21 H 5.428288 3.791431 5.428253 3.791352 1.099506 22 O 4.562164 3.387942 3.925860 2.475361 1.441817 23 O 3.925812 2.475367 4.562121 3.387826 1.441812 16 17 18 19 20 16 C 0.000000 17 C 1.550720 0.000000 18 H 2.997634 2.997646 0.000000 19 H 1.099619 2.278321 3.918031 0.000000 20 H 2.278312 1.099627 3.918021 2.567554 0.000000 21 H 3.147892 3.147890 1.858105 3.658345 3.658286 22 O 1.448552 2.386300 2.081817 2.026693 3.171984 23 O 2.386313 1.448567 2.081816 3.172040 2.026689 21 22 23 21 H 0.000000 22 O 2.062402 0.000000 23 O 2.062402 2.319009 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9647246 1.1493845 1.0606680 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8052845589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000378 0.000000 0.000240 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.101095930636 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.003429780 0.000630746 -0.000357229 2 6 0.003432240 -0.000633256 -0.000357516 3 6 0.032396902 -0.007790339 -0.017399429 4 6 0.000603980 -0.000160702 -0.003053431 5 6 0.000602930 0.000159589 -0.003052259 6 6 0.032370413 0.007778485 -0.017384168 7 1 -0.001390790 -0.000724390 0.003358436 8 1 -0.001390644 0.000724502 0.003358805 9 1 0.001423439 -0.000425099 -0.000727819 10 1 0.001421996 0.000424383 -0.000726952 11 1 -0.001529842 -0.000344332 -0.002407506 12 1 -0.000849772 -0.000101285 0.001653913 13 1 -0.001530649 0.000344269 -0.002408538 14 1 -0.000849919 0.000101259 0.001654859 15 6 -0.006246388 0.000000460 -0.002545637 16 6 -0.024069128 0.005402890 0.022341098 17 6 -0.024051527 -0.005389354 0.022327468 18 1 -0.000211076 -0.000000131 -0.000166381 19 1 -0.000191361 -0.002033356 0.000295775 20 1 -0.000191320 0.002034302 0.000294786 21 1 -0.000569512 0.000000063 -0.000416411 22 8 -0.006304396 -0.001242180 -0.002140046 23 8 -0.006305357 0.001243476 -0.002141818 ------------------------------------------------------------------- Cartesian Forces: Max 0.032396902 RMS 0.008750975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006466 at pt 19 Maximum DWI gradient std dev = 0.002058226 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 3.34990 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051557 -0.670829 -0.706118 2 6 0 -2.051636 0.670660 -0.706157 3 6 0 -0.878932 1.298932 0.008956 4 6 0 -0.724628 0.770572 1.452919 5 6 0 -0.724600 -0.770440 1.452987 6 6 0 -0.878800 -1.298953 0.009060 7 1 0 -2.758183 -1.300309 -1.225884 8 1 0 -2.758334 1.300026 -1.225963 9 1 0 -0.911427 2.402768 -0.000902 10 1 0 -0.911264 -2.402797 -0.000662 11 1 0 -1.508642 -1.166384 2.117838 12 1 0 0.238060 -1.154393 1.847883 13 1 0 -1.508620 1.166549 2.117807 14 1 0 0.238055 1.154592 1.847700 15 6 0 2.316948 0.000091 0.366327 16 6 0 0.420195 0.777729 -0.827354 17 6 0 0.420246 -0.777836 -0.827239 18 1 0 2.192386 0.000192 1.458259 19 1 0 0.461792 1.271123 -1.811599 20 1 0 0.461934 -1.271363 -1.811419 21 1 0 3.357641 0.000086 0.011120 22 8 0 1.665076 1.159077 -0.188631 23 8 0 1.665134 -1.159027 -0.188411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341489 0.000000 3 C 2.401321 1.510413 0.000000 4 C 2.915445 2.536246 1.545317 0.000000 5 C 2.536232 2.915424 2.528111 1.541012 0.000000 6 C 1.510423 2.401344 2.597885 2.528128 1.545325 7 H 1.079686 2.157323 3.436928 3.949668 3.404786 8 H 2.157323 1.079686 2.248817 3.404805 3.949643 9 H 3.353241 2.190357 1.104358 2.193753 3.495418 10 H 2.190354 3.353253 3.701883 3.495425 2.193747 11 H 2.918057 3.412407 3.304799 2.192850 1.101598 12 H 3.463972 3.885440 3.263146 2.188207 1.109088 13 H 3.412520 2.918141 2.204832 1.101597 2.192852 14 H 3.885418 3.463966 2.156264 1.109090 2.188207 15 C 4.547979 4.548012 3.468192 3.320467 3.320476 16 C 2.867504 2.477116 1.630583 2.551532 2.984517 17 C 2.477081 2.867577 2.588446 2.984531 2.551501 18 H 4.811014 4.811024 3.635960 3.017032 3.017070 19 H 3.363062 2.810672 2.261136 3.509305 4.029023 20 H 2.810688 3.363197 3.423173 4.029061 3.509293 21 H 5.497634 5.497675 4.431203 4.397425 4.397429 22 O 4.174891 3.784222 2.555500 2.925117 3.482600 23 O 3.784197 4.174948 3.542992 3.482568 2.925067 6 7 8 9 10 6 C 0.000000 7 H 2.248815 0.000000 8 H 3.436949 2.600335 0.000000 9 H 3.701878 4.315538 2.475456 0.000000 10 H 1.104364 2.475431 4.315545 4.805565 0.000000 11 H 2.204817 3.572081 4.338884 4.193396 2.524602 12 H 2.156280 4.294974 4.944803 4.170457 2.509297 13 H 3.304873 4.339017 3.572170 2.524639 4.193444 14 H 3.263103 4.944785 4.294986 2.509299 4.170418 15 C 3.468135 5.475685 5.475738 4.041054 4.041027 16 C 2.588355 3.818267 3.245725 2.257652 3.545694 17 C 1.630485 3.245660 3.818359 3.545762 2.257576 18 H 3.635952 5.779625 5.779641 4.187503 4.187535 19 H 3.423050 4.162158 3.273074 2.538696 4.320007 20 H 2.261078 3.273048 4.162323 4.320109 2.538633 21 H 4.431133 6.373736 6.373803 4.898772 4.898727 22 O 3.542922 5.166207 4.545600 2.867121 4.399978 23 O 2.555421 4.545552 5.166287 4.400024 2.867061 11 12 13 14 15 11 H 0.000000 12 H 1.767480 0.000000 13 H 2.332933 2.917279 0.000000 14 H 2.917336 2.308984 1.767476 0.000000 15 C 4.366187 2.801716 4.366151 2.801631 0.000000 16 C 4.021709 3.305020 3.541960 2.707603 2.372186 17 C 3.541900 2.707631 4.021747 3.304961 2.372182 18 H 3.936185 2.303099 3.936094 2.302979 1.099014 19 H 5.026382 4.396019 4.397009 3.667984 3.130573 20 H 4.396959 3.668009 5.026462 4.395968 3.130536 21 H 5.429514 3.799777 5.429480 3.799701 1.099643 22 O 4.560707 3.396455 3.923271 2.486575 1.440890 23 O 3.923224 2.486575 4.560664 3.396342 1.440886 16 17 18 19 20 16 C 0.000000 17 C 1.555565 0.000000 18 H 2.994871 2.994881 0.000000 19 H 1.101774 2.273526 3.911802 0.000000 20 H 2.273523 1.101780 3.911792 2.542487 0.000000 21 H 3.152198 3.152189 1.857964 3.650175 3.650116 22 O 1.450214 2.389362 2.081662 2.023480 3.160385 23 O 2.389382 1.450225 2.081660 3.160443 2.023478 21 22 23 21 H 0.000000 22 O 2.061052 0.000000 23 O 2.061052 2.318104 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9725089 1.1554885 1.0646487 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2938967442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000458 0.000000 0.000264 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.106184537597 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.003796465 0.000326808 0.000574229 2 6 0.003800271 -0.000329314 0.000573592 3 6 0.024527991 -0.005011518 -0.012815743 4 6 0.000297478 -0.000079892 -0.003144696 5 6 0.000296035 0.000078511 -0.003142793 6 6 0.024503625 0.005000547 -0.012802021 7 1 -0.001093663 -0.000561969 0.003029399 8 1 -0.001093278 0.000562185 0.003029773 9 1 0.001313205 -0.000258849 -0.000650558 10 1 0.001311912 0.000258176 -0.000649796 11 1 -0.001419302 -0.000209710 -0.002212170 12 1 -0.000858183 -0.000146808 0.001460037 13 1 -0.001420119 0.000209713 -0.002213465 14 1 -0.000858411 0.000146770 0.001460977 15 6 -0.005843062 0.000000711 -0.002234097 16 6 -0.016806813 0.003000745 0.016656448 17 6 -0.016792465 -0.002989017 0.016644526 18 1 -0.000232901 -0.000000139 -0.000152764 19 1 -0.000299999 -0.001673592 0.000237140 20 1 -0.000299903 0.001674613 0.000236178 21 1 -0.000539268 0.000000107 -0.000381807 22 8 -0.006144483 -0.000863235 -0.001750125 23 8 -0.006145130 0.000865157 -0.001752265 ------------------------------------------------------------------- Cartesian Forces: Max 0.024527991 RMS 0.006528699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006682 at pt 19 Maximum DWI gradient std dev = 0.003133836 at pt 73 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 3.60746 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.048438 -0.670631 -0.705197 2 6 0 -2.048513 0.670460 -0.705237 3 6 0 -0.862681 1.296115 0.000666 4 6 0 -0.724609 0.770544 1.450439 5 6 0 -0.724583 -0.770414 1.450509 6 6 0 -0.862566 -1.296143 0.000779 7 1 0 -2.767687 -1.305163 -1.199854 8 1 0 -2.767834 1.304883 -1.199931 9 1 0 -0.899873 2.401209 -0.006498 10 1 0 -0.899721 -2.401244 -0.006252 11 1 0 -1.521677 -1.167720 2.098793 12 1 0 0.230294 -1.156041 1.860646 13 1 0 -1.521663 1.167886 2.098750 14 1 0 0.230287 1.156239 1.860472 15 6 0 2.312562 0.000091 0.364726 16 6 0 0.409791 0.779270 -0.816622 17 6 0 0.409851 -0.779368 -0.816516 18 1 0 2.190062 0.000191 1.456925 19 1 0 0.458917 1.257516 -1.810326 20 1 0 0.459060 -1.257747 -1.810155 21 1 0 3.352799 0.000087 0.007775 22 8 0 1.661572 1.158719 -0.189517 23 8 0 1.661629 -1.158668 -0.189299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341091 0.000000 3 C 2.402572 1.515237 0.000000 4 C 2.911405 2.531735 1.548267 0.000000 5 C 2.531722 2.911383 2.528172 1.540959 0.000000 6 C 1.515242 2.402594 2.592257 2.528189 1.548272 7 H 1.079183 2.159848 3.440487 3.937866 3.388902 8 H 2.159849 1.079183 2.251914 3.388915 3.937837 9 H 3.353146 2.191598 1.105744 2.193730 3.494680 10 H 2.191596 3.353158 3.697550 3.494689 2.193725 11 H 2.896021 3.393972 3.302559 2.193752 1.101582 12 H 3.465803 3.887521 3.266065 2.189027 1.108472 13 H 3.394077 2.896091 2.202874 1.101581 2.193755 14 H 3.887506 3.465801 2.161717 1.108473 2.189027 15 C 4.540146 4.540176 3.448823 3.316139 3.316150 16 C 2.856137 2.463231 1.598210 2.535056 2.971230 17 C 2.463210 2.856211 2.568025 2.971248 2.535039 18 H 4.805170 4.805177 3.622063 3.014762 3.014801 19 H 3.350507 2.802332 2.242277 3.502923 4.018236 20 H 2.802353 3.350635 3.398277 4.018273 3.502918 21 H 5.489222 5.489259 4.410216 4.393192 4.393199 22 O 4.168528 3.777445 2.535132 2.921300 3.479220 23 O 3.777423 4.168580 3.526214 3.479186 2.921253 6 7 8 9 10 6 C 0.000000 7 H 2.251908 0.000000 8 H 3.440506 2.610046 0.000000 9 H 3.697547 4.318568 2.472952 0.000000 10 H 1.105748 2.472929 4.318575 4.802453 0.000000 11 H 2.202857 3.528811 4.306768 4.190006 2.517861 12 H 2.161730 4.286816 4.940855 4.173432 2.512523 13 H 3.302624 4.306894 3.528881 2.517891 4.190051 14 H 3.266032 4.940845 4.286827 2.512527 4.173399 15 C 3.448785 5.473622 5.473669 4.027768 4.027754 16 C 2.567952 3.819437 3.243531 2.236562 3.533722 17 C 1.598147 3.243480 3.819527 3.533777 2.236513 18 H 3.622068 5.774228 5.774238 4.177822 4.177862 19 H 3.398175 4.165451 3.284318 2.531431 4.299664 20 H 2.242243 3.284298 4.165608 4.299749 2.531391 21 H 4.410166 6.373571 6.373633 4.883730 4.883699 22 O 3.526164 5.168156 4.545540 2.852767 4.389436 23 O 2.535072 4.545495 5.168230 4.389469 2.852721 11 12 13 14 15 11 H 0.000000 12 H 1.768121 0.000000 13 H 2.335606 2.920048 0.000000 14 H 2.920096 2.312280 1.768117 0.000000 15 C 4.367168 2.812518 4.367134 2.812437 0.000000 16 C 4.002622 3.308385 3.518655 2.709458 2.371337 17 C 3.518614 2.709487 4.002664 3.308335 2.371328 18 H 3.943731 2.310964 3.943647 2.310847 1.099047 19 H 5.008566 4.399268 4.383104 3.679306 3.122174 20 H 4.383070 3.679329 5.008642 4.399224 3.122137 21 H 5.431081 3.810486 5.431050 3.810414 1.099776 22 O 4.558701 3.407322 3.920361 2.500208 1.439928 23 O 3.920317 2.500201 4.558659 3.407213 1.439925 16 17 18 19 20 16 C 0.000000 17 C 1.558637 0.000000 18 H 2.990876 2.990885 0.000000 19 H 1.103894 2.266928 3.905465 0.000000 20 H 2.266930 1.103897 3.905456 2.515264 0.000000 21 H 3.154053 3.154037 1.857954 3.641589 3.641530 22 O 1.450585 2.390839 2.081409 2.020683 3.148303 23 O 2.390865 1.450592 2.081406 3.148363 2.020683 21 22 23 21 H 0.000000 22 O 2.059515 0.000000 23 O 2.059517 2.317388 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805796 1.1622972 1.0689535 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8267880204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000579 0.000000 0.000297 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.109835707981 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.24D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.60D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.003749203 0.000063931 0.001554334 2 6 0.003754118 -0.000066302 0.001553280 3 6 0.015783944 -0.001955972 -0.007736892 4 6 -0.000267485 0.000048040 -0.002885630 5 6 -0.000269068 -0.000049646 -0.002883301 6 6 0.015765594 0.001947553 -0.007727117 7 1 -0.000745719 -0.000332815 0.002505208 8 1 -0.000745090 0.000333108 0.002505494 9 1 0.001089825 -0.000070268 -0.000514356 10 1 0.001088787 0.000069741 -0.000513770 11 1 -0.001203962 -0.000041995 -0.001832649 12 1 -0.000828402 -0.000167531 0.001171889 13 1 -0.001204685 0.000042014 -0.001834060 14 1 -0.000828708 0.000167482 0.001172716 15 6 -0.005031057 0.000000921 -0.001752059 16 6 -0.009018152 0.000850299 0.009938627 17 6 -0.009010273 -0.000842135 0.009930781 18 1 -0.000247906 -0.000000125 -0.000126849 19 1 -0.000280213 -0.001221425 0.000103006 20 1 -0.000280197 0.001222373 0.000102270 21 1 -0.000468695 0.000000134 -0.000312293 22 8 -0.005400667 -0.000349319 -0.001208066 23 8 -0.005401191 0.000351938 -0.001210564 ------------------------------------------------------------------- Cartesian Forces: Max 0.015783944 RMS 0.004100272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006125 at pt 28 Maximum DWI gradient std dev = 0.005672068 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86466 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043649 -0.670587 -0.702255 2 6 0 -2.043717 0.670413 -0.702296 3 6 0 -0.847102 1.295345 -0.006563 4 6 0 -0.725572 0.770681 1.446928 5 6 0 -0.725548 -0.770553 1.447001 6 6 0 -0.847007 -1.295382 -0.006440 7 1 0 -2.778245 -1.309502 -1.167061 8 1 0 -2.778380 1.309226 -1.167136 9 1 0 -0.885138 2.401462 -0.013162 10 1 0 -0.885000 -2.401503 -0.012909 11 1 0 -1.539413 -1.167326 2.075133 12 1 0 0.218607 -1.158889 1.876676 13 1 0 -1.539410 1.167492 2.075070 14 1 0 0.218596 1.159087 1.876514 15 6 0 2.306690 0.000093 0.362863 16 6 0 0.402429 0.779509 -0.808056 17 6 0 0.402495 -0.779599 -0.807957 18 1 0 2.186026 0.000190 1.455258 19 1 0 0.455548 1.242928 -1.810699 20 1 0 0.455689 -1.243147 -1.810536 21 1 0 3.346309 0.000089 0.003757 22 8 0 1.656878 1.158717 -0.190358 23 8 0 1.656935 -1.158663 -0.190142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341000 0.000000 3 C 2.404288 1.518707 0.000000 4 C 2.904060 2.523237 1.550057 0.000000 5 C 2.523228 2.904037 2.528943 1.541234 0.000000 6 C 1.518709 2.404304 2.590727 2.528960 1.550060 7 H 1.078837 2.162314 3.444023 3.920914 3.367098 8 H 2.162315 1.078836 2.253211 3.367103 3.920881 9 H 3.354770 2.194024 1.106791 2.194715 3.495600 10 H 2.194022 3.354780 3.697048 3.495610 2.194712 11 H 2.866162 3.368340 3.298105 2.193820 1.101978 12 H 3.465130 3.887872 3.271939 2.190753 1.107635 13 H 3.368430 2.866212 2.197460 1.101977 2.193823 14 H 3.887867 3.465130 2.168007 1.107636 2.190753 15 C 4.528768 4.528790 3.429367 3.311136 3.311151 16 C 2.845570 2.450860 1.571562 2.521392 2.959781 17 C 2.450851 2.845637 2.551297 2.959798 2.521387 18 H 4.795305 4.795307 3.607522 3.011832 3.011872 19 H 3.337090 2.793323 2.225882 3.497169 4.007705 20 H 2.793350 3.337205 3.375726 4.007737 3.497172 21 H 5.477217 5.477246 4.388905 4.388253 4.388264 22 O 4.159602 3.767615 2.514431 2.916735 3.475482 23 O 3.767598 4.159645 3.510848 3.475443 2.916691 6 7 8 9 10 6 C 0.000000 7 H 2.253203 0.000000 8 H 3.444038 2.618728 0.000000 9 H 3.697046 4.322799 2.471639 0.000000 10 H 1.106793 2.471622 4.322805 4.802965 0.000000 11 H 2.197446 3.473722 4.263878 4.186323 2.512243 12 H 2.168015 4.274125 4.933388 4.179215 2.516459 13 H 3.298159 4.263991 3.473763 2.512263 4.186363 14 H 3.271917 4.933390 4.274133 2.516466 4.179192 15 C 3.429351 5.469212 5.469248 4.011950 4.011951 16 C 2.551245 3.822242 3.244547 2.218202 3.522580 17 C 1.571533 3.244512 3.822324 3.522619 2.218179 18 H 3.607542 5.765053 5.765055 4.165863 4.165914 19 H 3.375651 4.169722 3.298008 2.524039 4.279135 20 H 2.225873 3.297998 4.169866 4.279199 2.524025 21 H 4.388878 6.371499 6.371550 4.865390 4.865377 22 O 3.510821 5.168788 4.544036 2.835077 4.378104 23 O 2.514391 4.544001 5.168850 4.378121 2.835048 11 12 13 14 15 11 H 0.000000 12 H 1.769207 0.000000 13 H 2.334818 2.922676 0.000000 14 H 2.922712 2.317976 1.769204 0.000000 15 C 4.368895 2.827536 4.368863 2.827462 0.000000 16 C 3.984180 3.316468 3.497669 2.717497 2.367436 17 C 3.497648 2.717522 3.984219 3.316429 2.367425 18 H 3.953003 2.322023 3.952928 2.321913 1.099039 19 H 4.988876 4.406994 4.368609 3.695769 3.113798 20 H 4.368593 3.695787 4.988941 4.406958 3.113762 21 H 5.433575 3.825385 5.433546 3.825321 1.099893 22 O 4.556226 3.422359 3.917716 2.518057 1.438999 23 O 3.917676 2.518039 4.556183 3.422258 1.438997 16 17 18 19 20 16 C 0.000000 17 C 1.559107 0.000000 18 H 2.985155 2.985163 0.000000 19 H 1.105835 2.258079 3.899414 0.000000 20 H 2.258083 1.105835 3.899406 2.486076 0.000000 21 H 3.151661 3.151640 1.858255 3.632272 3.632214 22 O 1.448791 2.389974 2.080921 2.018859 3.136365 23 O 2.390002 1.448794 2.080918 3.136427 2.018863 21 22 23 21 H 0.000000 22 O 2.057735 0.000000 23 O 2.057738 2.317380 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882737 1.1700098 1.0735480 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3865117561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000777 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.112017775954 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.18D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.002977822 -0.000140556 0.002443456 2 6 0.002982888 0.000138686 0.002441962 3 6 0.007500879 0.000605639 -0.003141787 4 6 -0.001078997 0.000199012 -0.002097060 5 6 -0.001080127 -0.000200668 -0.002095050 6 6 0.007491437 -0.000610064 -0.003137439 7 1 -0.000341320 -0.000034552 0.001713678 8 1 -0.000340567 0.000034836 0.001713712 9 1 0.000732623 0.000083475 -0.000313438 10 1 0.000731992 -0.000083755 -0.000313124 11 1 -0.000827718 0.000121732 -0.001224291 12 1 -0.000730680 -0.000130971 0.000758586 13 1 -0.000828151 -0.000121812 -0.001225469 14 1 -0.000731047 0.000130899 0.000759126 15 6 -0.003579885 0.000000927 -0.001015160 16 6 -0.002293409 -0.000378827 0.003051361 17 6 -0.002293255 0.000382227 0.003049093 18 1 -0.000240196 -0.000000075 -0.000079863 19 1 -0.000132076 -0.000653602 -0.000055490 20 1 -0.000132290 0.000654176 -0.000055777 21 1 -0.000330800 0.000000110 -0.000181079 22 8 -0.003728185 0.000254981 -0.000496621 23 8 -0.003728938 -0.000251817 -0.000499325 ------------------------------------------------------------------- Cartesian Forces: Max 0.007500879 RMS 0.001943454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004009 at pt 33 Maximum DWI gradient std dev = 0.012335342 at pt 37 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25547 NET REACTION COORDINATE UP TO THIS POINT = 4.12014 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.037187 -0.670773 -0.694467 2 6 0 -2.037243 0.670595 -0.694513 3 6 0 -0.833807 1.298231 -0.011698 4 6 0 -0.729649 0.771179 1.442502 5 6 0 -0.729627 -0.771056 1.442579 6 6 0 -0.833729 -1.298276 -0.011568 7 1 0 -2.788716 -1.310698 -1.129484 8 1 0 -2.788829 1.310429 -1.129564 9 1 0 -0.867761 2.404855 -0.020024 10 1 0 -0.867637 -2.404903 -0.019765 11 1 0 -1.562618 -1.163783 2.049247 12 1 0 0.201087 -1.162587 1.895412 13 1 0 -1.562629 1.163946 2.049160 14 1 0 0.201069 1.162784 1.895264 15 6 0 2.299430 0.000095 0.361409 16 6 0 0.400925 0.778763 -0.806549 17 6 0 0.400986 -0.778848 -0.806451 18 1 0 2.178686 0.000188 1.453764 19 1 0 0.454549 1.231720 -1.815170 20 1 0 0.454680 -1.231931 -1.815012 21 1 0 3.338691 0.000091 0.001090 22 8 0 1.651638 1.159686 -0.190683 23 8 0 1.651692 -1.159625 -0.190473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341367 0.000000 3 C 2.406507 1.519350 0.000000 4 C 2.890591 2.507340 1.550268 0.000000 5 C 2.507337 2.890568 2.531348 1.542235 0.000000 6 C 1.519350 2.406515 2.596507 2.531362 1.550271 7 H 1.078674 2.163199 3.446393 3.897317 3.338648 8 H 2.163200 1.078674 2.252085 3.338643 3.897283 9 H 3.358857 2.197790 1.107176 2.197034 3.499243 10 H 2.197790 3.358862 3.703297 3.499252 2.197033 11 H 2.827763 3.334431 3.292442 2.192271 1.102794 12 H 3.458212 3.883091 3.280808 2.193365 1.106609 13 H 3.334500 2.827790 2.190058 1.102794 2.192274 14 H 3.883095 3.458213 2.173894 1.106609 2.193366 15 C 4.513445 4.513455 3.411970 3.307364 3.307384 16 C 2.838680 2.443137 1.557626 2.517238 2.956123 17 C 2.443136 2.838728 2.543738 2.956131 2.517238 18 H 4.778982 4.778975 3.592716 3.008815 3.008858 19 H 3.329295 2.789222 2.217385 3.496692 4.003288 20 H 2.789251 3.329384 3.363607 4.003309 3.496696 21 H 5.462044 5.462061 4.369790 4.384477 4.384492 22 O 4.148711 3.755116 2.495729 2.913548 3.473576 23 O 3.755106 4.148735 3.500103 3.473529 2.913508 6 7 8 9 10 6 C 0.000000 7 H 2.252080 0.000000 8 H 3.446400 2.621126 0.000000 9 H 3.703297 4.327389 2.473732 0.000000 10 H 1.107177 2.473723 4.327392 4.809758 0.000000 11 H 2.190051 3.410166 4.210719 4.183287 2.510815 12 H 2.173897 4.255685 4.919948 4.187837 2.520599 13 H 3.292481 4.210810 3.410177 2.510821 4.183318 14 H 3.280797 4.919962 4.255687 2.520608 4.187823 15 C 3.411973 5.461700 5.461717 3.994930 3.994949 16 C 2.543709 3.826740 3.249852 2.207343 3.516248 17 C 1.557616 3.249833 3.826800 3.516270 2.207336 18 H 3.592749 5.750362 5.750349 4.151544 4.151606 19 H 3.363558 4.177657 3.315984 2.519385 4.265757 20 H 2.217388 3.315987 4.177772 4.265799 2.519384 21 H 4.369783 6.367219 6.367249 4.845367 4.845371 22 O 3.500100 5.167289 4.541141 2.815483 4.368323 23 O 2.495706 4.541122 5.167329 4.368320 2.815471 11 12 13 14 15 11 H 0.000000 12 H 1.770401 0.000000 13 H 2.327728 2.923540 0.000000 14 H 2.923562 2.325372 1.770400 0.000000 15 C 4.372508 2.847462 4.372477 2.847398 0.000000 16 C 3.972978 3.333073 3.486974 2.736276 2.361096 17 C 3.486966 2.736290 3.973002 3.333042 2.361088 18 H 3.963179 2.336236 3.963113 2.336134 1.099008 19 H 4.974044 4.423277 4.359662 3.719721 3.107730 20 H 4.359659 3.719726 4.974091 4.423248 3.107700 21 H 5.438050 3.845106 5.438022 3.845052 1.099951 22 O 4.554913 3.442215 3.917707 2.540735 1.438434 23 O 3.917672 2.540706 4.554866 3.442120 1.438433 16 17 18 19 20 16 C 0.000000 17 C 1.557610 0.000000 18 H 2.979199 2.979209 0.000000 19 H 1.106961 2.250059 3.895542 0.000000 20 H 2.250061 1.106960 3.895537 2.463651 0.000000 21 H 3.144691 3.144675 1.858998 3.624084 3.624034 22 O 1.445225 2.387721 2.080005 2.019200 3.129054 23 O 2.387743 1.445228 2.080001 3.129109 2.019206 21 22 23 21 H 0.000000 22 O 2.056109 0.000000 23 O 2.056114 2.319311 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929291 1.1775386 1.0774484 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8272772611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000967 0.000000 0.000390 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113071502068 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.001353689 -0.000174960 0.002467167 2 6 0.001357040 0.000174096 0.002465409 3 6 0.002634314 0.001047054 -0.000908049 4 6 -0.001479572 0.000221153 -0.000926525 5 6 -0.001479771 -0.000222495 -0.000925589 6 6 0.002631085 -0.001048456 -0.000906716 7 1 -0.000023453 0.000148672 0.000820833 8 1 -0.000022962 -0.000148448 0.000820515 9 1 0.000340730 0.000082281 -0.000120266 10 1 0.000340496 -0.000082370 -0.000120195 11 1 -0.000350614 0.000134255 -0.000572166 12 1 -0.000518954 -0.000021323 0.000306980 13 1 -0.000350663 -0.000134471 -0.000572762 14 1 -0.000519299 0.000021217 0.000307133 15 6 -0.001696295 0.000000557 -0.000131988 16 6 0.000414716 -0.000180484 -0.000909449 17 6 0.000412396 0.000180967 -0.000908809 18 1 -0.000184342 -0.000000027 -0.000015054 19 1 0.000031798 -0.000139900 -0.000114801 20 1 0.000031478 0.000139964 -0.000114759 21 1 -0.000138987 0.000000029 0.000000526 22 8 -0.001390951 0.000461775 0.000030440 23 8 -0.001391878 -0.000459087 0.000028125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634314 RMS 0.000872309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000697 at pt 31 Maximum DWI gradient std dev = 0.025669910 at pt 37 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25138 NET REACTION COORDINATE UP TO THIS POINT = 4.37152 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032997 -0.671011 -0.681893 2 6 0 -2.033039 0.670831 -0.681950 3 6 0 -0.823450 1.301755 -0.015829 4 6 0 -0.737218 0.771773 1.438564 5 6 0 -0.737195 -0.771658 1.438645 6 6 0 -0.823384 -1.301805 -0.015692 7 1 0 -2.797687 -1.308966 -1.095850 8 1 0 -2.797772 1.308703 -1.095956 9 1 0 -0.851966 2.408490 -0.025919 10 1 0 -0.851852 -2.408543 -0.025657 11 1 0 -1.585121 -1.160591 2.027846 12 1 0 0.181828 -1.164544 1.911388 13 1 0 -1.585144 1.160745 2.027740 14 1 0 0.181802 1.164738 1.911247 15 6 0 2.292937 0.000097 0.362904 16 6 0 0.403961 0.778547 -0.813071 17 6 0 0.404013 -0.778631 -0.812970 18 1 0 2.166678 0.000186 1.454664 19 1 0 0.458548 1.229338 -1.822670 20 1 0 0.458661 -1.229549 -1.822508 21 1 0 3.333673 0.000092 0.006850 22 8 0 1.649051 1.160889 -0.190870 23 8 0 1.649102 -1.160820 -0.190669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341841 0.000000 3 C 2.407997 1.518186 0.000000 4 C 2.873500 2.487151 1.550347 0.000000 5 C 2.487150 2.873484 2.534162 1.543431 0.000000 6 C 1.518186 2.407998 2.603560 2.534168 1.550349 7 H 1.078471 2.162313 3.446727 3.872759 3.310287 8 H 2.162313 1.078471 2.250482 3.310282 3.872736 9 H 3.362806 2.201084 1.107149 2.199254 3.503065 10 H 2.201083 3.362806 3.710420 3.503069 2.199255 11 H 2.789797 3.301171 3.289362 2.190941 1.103361 12 H 3.445886 3.872936 3.287458 2.194888 1.105644 13 H 3.301214 2.789811 2.185461 1.103361 2.190943 14 H 3.872942 3.445887 2.177826 1.105644 2.194889 15 C 4.500632 4.500630 3.398473 3.306716 3.306740 16 C 2.838518 2.442900 1.554309 2.524321 2.962364 17 C 2.442904 2.838543 2.543640 2.962358 2.524317 18 H 4.759480 4.759465 3.577331 3.004700 3.004743 19 H 3.334740 2.796636 2.216627 3.503550 4.008736 20 H 2.796663 3.334799 3.363837 4.008741 3.503549 21 H 5.452145 5.452149 4.356204 4.383771 4.383789 22 O 4.141791 3.746879 2.482688 2.915604 3.476238 23 O 3.746874 4.141795 3.494046 3.476182 2.915567 6 7 8 9 10 6 C 0.000000 7 H 2.250482 0.000000 8 H 3.446728 2.617670 0.000000 9 H 3.710419 4.330135 2.478038 0.000000 10 H 1.107149 2.478035 4.330134 4.817033 0.000000 11 H 2.185459 3.354074 4.162460 4.182560 2.512358 12 H 2.177826 4.235782 4.902967 4.193860 2.523523 13 H 3.289383 4.162518 3.354077 2.512356 4.182580 14 H 3.287450 4.902979 4.235783 2.523531 4.193849 15 C 3.398491 5.454913 5.454910 3.980196 3.980229 16 C 2.543630 3.832522 3.257634 2.203106 3.514915 17 C 1.554306 3.257631 3.832554 3.514922 2.203105 18 H 3.577373 5.732707 5.732682 4.135731 4.135801 19 H 3.363808 4.192174 3.337369 2.517174 4.263869 20 H 2.216629 3.337385 4.192250 4.263896 2.517169 21 H 4.356210 6.365781 6.365788 4.829186 4.829202 22 O 3.494064 5.166494 4.540403 2.799786 4.361497 23 O 2.482677 4.540401 5.166506 4.361475 2.799788 11 12 13 14 15 11 H 0.000000 12 H 1.770787 0.000000 13 H 2.321336 2.922789 0.000000 14 H 2.922802 2.329282 1.770786 0.000000 15 C 4.377050 2.865479 4.377019 2.865423 0.000000 16 C 3.973351 3.353748 3.488957 2.760509 2.357358 17 C 3.488952 2.760511 3.973356 3.353717 2.357358 18 H 3.968872 2.346236 3.968814 2.346142 1.099036 19 H 4.971400 4.444146 4.359706 3.744716 3.106888 20 H 4.359705 3.744708 4.971424 4.444118 3.106868 21 H 5.442991 3.862353 5.442965 3.862308 1.099957 22 O 4.557614 3.461195 3.922021 2.563538 1.438296 23 O 3.921991 2.563504 4.557560 3.461104 1.438296 16 17 18 19 20 16 C 0.000000 17 C 1.557178 0.000000 18 H 2.975843 2.975855 0.000000 19 H 1.107015 2.248201 3.894797 0.000000 20 H 2.248201 1.107014 3.894795 2.458888 0.000000 21 H 3.140299 3.140290 1.859581 3.622780 3.622743 22 O 1.443458 2.387230 2.079171 2.021077 3.129452 23 O 2.387239 1.443460 2.079169 3.129489 2.021082 21 22 23 21 H 0.000000 22 O 2.055358 0.000000 23 O 2.055361 2.321710 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944475 1.1819300 1.0791114 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0025205027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000896 0.000000 0.000422 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113524158544 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.000068686 -0.000079401 0.001138677 2 6 0.000069880 0.000079228 0.001137421 3 6 0.000749010 0.000188297 -0.000373765 4 6 -0.000686405 0.000096253 -0.000245966 5 6 -0.000686232 -0.000096850 -0.000245563 6 6 0.000748165 -0.000188666 -0.000373210 7 1 0.000024379 0.000080108 0.000306134 8 1 0.000024429 -0.000079900 0.000305790 9 1 0.000100346 0.000001229 -0.000040288 10 1 0.000100283 -0.000001246 -0.000040285 11 1 -0.000057034 0.000044373 -0.000201473 12 1 -0.000236687 0.000021230 0.000056710 13 1 -0.000056983 -0.000044515 -0.000201707 14 1 -0.000236889 -0.000021290 0.000056690 15 6 -0.000545041 0.000000148 0.000397327 16 6 0.000356611 -0.000022201 -0.000712621 17 6 0.000355767 0.000022314 -0.000712324 18 1 -0.000125614 -0.000000027 0.000017290 19 1 0.000043490 0.000001790 -0.000052174 20 1 0.000043341 -0.000001801 -0.000052159 21 1 -0.000026695 0.000000009 0.000106276 22 8 -0.000013292 0.000059146 -0.000134752 23 8 -0.000013514 -0.000058225 -0.000136026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138677 RMS 0.000327634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038392363 at pt 37 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25376 NET REACTION COORDINATE UP TO THIS POINT = 4.62527 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034257 -0.671101 -0.670861 2 6 0 -2.034290 0.670921 -0.670933 3 6 0 -0.817510 1.302402 -0.019489 4 6 0 -0.741319 0.772079 1.435653 5 6 0 -0.741290 -0.771966 1.435740 6 6 0 -0.817448 -1.302453 -0.019343 7 1 0 -2.807522 -1.308456 -1.069124 8 1 0 -2.807588 1.308195 -1.069263 9 1 0 -0.842934 2.409183 -0.031051 10 1 0 -0.842821 -2.409237 -0.030784 11 1 0 -1.596608 -1.159547 2.015447 12 1 0 0.171050 -1.165736 1.918970 13 1 0 -1.596646 1.159694 2.015324 14 1 0 0.171010 1.165938 1.918832 15 6 0 2.282922 0.000096 0.375056 16 6 0 0.407245 0.778431 -0.819260 17 6 0 0.407291 -0.778513 -0.819159 18 1 0 2.129909 0.000177 1.463715 19 1 0 0.462210 1.230082 -1.828342 20 1 0 0.462305 -1.230292 -1.828180 21 1 0 3.332020 0.000095 0.044014 22 8 0 1.652341 1.159962 -0.196278 23 8 0 1.652394 -1.159890 -0.196094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342022 0.000000 3 C 2.408210 1.517795 0.000000 4 C 2.862142 2.473805 1.550640 0.000000 5 C 2.473804 2.862139 2.535055 1.544045 0.000000 6 C 1.517796 2.408211 2.604855 2.535053 1.550640 7 H 1.078320 2.162031 3.446515 3.856389 3.291122 8 H 2.162031 1.078320 2.249993 3.291123 3.856383 9 H 3.364039 2.202347 1.107133 2.200376 3.504499 10 H 2.202347 3.364039 3.711742 3.504499 2.200376 11 H 2.765206 3.280063 3.287727 2.190630 1.103561 12 H 3.437334 3.865803 3.290377 2.195710 1.104957 13 H 3.280077 2.765213 2.183548 1.103562 2.190630 14 H 3.865802 3.437335 2.180110 1.104957 2.195710 15 C 4.492491 4.492485 3.385903 3.296491 3.296511 16 C 2.843255 2.448398 1.553771 2.530587 2.967809 17 C 2.448404 2.843264 2.543584 2.967797 2.530583 18 H 4.727294 4.727280 3.547247 2.973309 2.973344 19 H 3.344638 2.807983 2.216949 3.508833 4.013831 20 H 2.808006 3.344670 3.365090 4.013827 3.508828 21 H 5.455133 5.455130 4.349556 4.373181 4.373195 22 O 4.143552 3.749094 2.480263 2.922885 3.482140 23 O 3.749095 4.143547 3.492062 3.482092 2.922856 6 7 8 9 10 6 C 0.000000 7 H 2.249993 0.000000 8 H 3.446515 2.616651 0.000000 9 H 3.711742 4.331056 2.479904 0.000000 10 H 1.107133 2.479903 4.331055 4.818420 0.000000 11 H 2.183548 3.317087 4.131786 4.182346 2.513360 12 H 2.180110 4.221489 4.891027 4.196522 2.525028 13 H 3.287733 4.131804 3.317093 2.513355 4.182353 14 H 3.290369 4.891029 4.221491 2.525031 4.196514 15 C 3.385924 5.450742 5.450731 3.967316 3.967349 16 C 2.543584 3.840867 3.267767 2.200812 3.513629 17 C 1.553771 3.267773 3.840878 3.513628 2.200812 18 H 3.547284 5.701405 5.701382 4.107971 4.108032 19 H 3.365076 4.208531 3.357659 2.514744 4.263679 20 H 2.216949 3.357684 4.208570 4.263696 2.514736 21 H 4.349567 6.375372 6.375366 4.820745 4.820765 22 O 3.492084 5.171588 4.546981 2.795398 4.358028 23 O 2.480259 4.546988 5.171586 4.358003 2.795406 11 12 13 14 15 11 H 0.000000 12 H 1.770299 0.000000 13 H 2.319241 2.922611 0.000000 14 H 2.922617 2.331675 1.770298 0.000000 15 C 4.368799 2.864060 4.368775 2.864019 0.000000 16 C 3.975771 3.366524 3.492250 2.775449 2.355920 17 C 3.492246 2.775446 3.975764 3.366499 2.355923 18 H 3.941611 2.324595 3.941569 2.324525 1.099360 19 H 4.972300 4.457249 4.360918 3.759019 3.111723 20 H 4.360916 3.759007 4.972306 4.457227 3.111712 21 H 5.433479 3.855692 5.433460 3.855661 1.100089 22 O 4.563718 3.475251 3.930280 2.582260 1.438522 23 O 3.930258 2.582230 4.563672 3.475182 1.438522 16 17 18 19 20 16 C 0.000000 17 C 1.556944 0.000000 18 H 2.963989 2.963998 0.000000 19 H 1.106912 2.248538 3.889926 0.000000 20 H 2.248537 1.106912 3.889927 2.460374 0.000000 21 H 3.147278 3.147275 1.860275 3.640659 3.640636 22 O 1.443585 2.386591 2.080565 2.021129 3.129314 23 O 2.386592 1.443586 2.080564 3.129335 2.021132 21 22 23 21 H 0.000000 22 O 2.055324 0.000000 23 O 2.055326 2.319853 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962133 1.1828937 1.0794441 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0504200672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000869 0.000000 0.000796 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113645098108 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -0.000037731 -0.000035724 0.000075490 2 6 -0.000037689 0.000035541 0.000075377 3 6 0.000009024 -0.000009755 -0.000025650 4 6 0.000041096 0.000018468 0.000010691 5 6 0.000041245 -0.000018249 0.000010724 6 6 0.000009051 0.000009776 -0.000025589 7 1 0.000053586 0.000035589 0.000051364 8 1 0.000053456 -0.000035473 0.000051265 9 1 0.000000261 -0.000007633 -0.000000949 10 1 0.000000269 0.000007642 -0.000000936 11 1 0.000028530 0.000008590 -0.000017700 12 1 -0.000028712 0.000006714 -0.000010622 13 1 0.000028570 -0.000008621 -0.000017770 14 1 -0.000028801 -0.000006700 -0.000010650 15 6 -0.000287898 -0.000000155 0.000320796 16 6 0.000020280 0.000000933 -0.000068982 17 6 0.000020226 -0.000000918 -0.000069034 18 1 -0.000070146 -0.000000045 -0.000161752 19 1 -0.000001799 -0.000000029 -0.000005462 20 1 -0.000001828 0.000000039 -0.000005472 21 1 -0.000181344 -0.000000013 0.000129872 22 8 0.000185097 -0.000140383 -0.000152251 23 8 0.000185258 0.000140406 -0.000152761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320796 RMS 0.000082734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000230 at pt 16 Maximum DWI gradient std dev = 0.135956652 at pt 54 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22604 NET REACTION COORDINATE UP TO THIS POINT = 4.85131 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034241 -0.671114 -0.667445 2 6 0 -2.034276 0.670927 -0.667523 3 6 0 -0.815634 1.302347 -0.019587 4 6 0 -0.737980 0.772135 1.435575 5 6 0 -0.737943 -0.772008 1.435667 6 6 0 -0.815567 -1.302395 -0.019433 7 1 0 -2.808662 -1.308470 -1.063060 8 1 0 -2.808731 1.308196 -1.063213 9 1 0 -0.841030 2.409132 -0.031113 10 1 0 -0.840907 -2.409183 -0.030829 11 1 0 -1.593389 -1.159172 2.015541 12 1 0 0.173613 -1.166696 1.919221 13 1 0 -1.593445 1.159325 2.015405 14 1 0 0.173557 1.166925 1.919082 15 6 0 2.267216 0.000089 0.391922 16 6 0 0.407205 0.778691 -0.822479 17 6 0 0.407248 -0.778771 -0.822382 18 1 0 2.076348 0.000156 1.474960 19 1 0 0.460188 1.230848 -1.831343 20 1 0 0.460264 -1.231050 -1.831190 21 1 0 3.327070 0.000097 0.097084 22 8 0 1.655892 1.157941 -0.204843 23 8 0 1.655952 -1.157875 -0.204689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342041 0.000000 3 C 2.408168 1.517762 0.000000 4 C 2.861111 2.472580 1.550694 0.000000 5 C 2.472579 2.861110 2.535104 1.544143 0.000000 6 C 1.517762 2.408168 2.604743 2.535103 1.550694 7 H 1.078176 2.161975 3.446355 3.854844 3.289272 8 H 2.161975 1.078176 2.249805 3.289272 3.854843 9 H 3.364013 2.202320 1.107136 2.200353 3.504529 10 H 2.202320 3.364014 3.711634 3.504529 2.200353 11 H 2.762420 3.277571 3.287206 2.190441 1.103602 12 H 3.436723 3.865602 3.291468 2.196356 1.104779 13 H 3.277574 2.762421 2.183263 1.103602 2.190440 14 H 3.865602 3.436723 2.180659 1.104779 2.196356 15 C 4.480547 4.480545 3.371822 3.273602 3.273609 16 C 2.843700 2.448766 1.553765 2.531857 2.969049 17 C 2.448768 2.843703 2.543811 2.969045 2.531856 18 H 4.683743 4.683738 3.506129 2.918553 2.918564 19 H 3.345788 2.808975 2.217047 3.509813 4.015010 20 H 2.808983 3.345798 3.365698 4.015009 3.509811 21 H 5.456985 5.456984 4.344130 4.348820 4.348825 22 O 4.144457 3.750813 2.482663 2.927532 3.485171 23 O 3.750813 4.144456 3.492233 3.485157 2.927523 6 7 8 9 10 6 C 0.000000 7 H 2.249805 0.000000 8 H 3.446356 2.616666 0.000000 9 H 3.711634 4.330942 2.479745 0.000000 10 H 1.107136 2.479744 4.330942 4.818315 0.000000 11 H 2.183263 3.313150 4.128400 4.181821 2.513243 12 H 2.180659 4.219961 4.890233 4.197601 2.525019 13 H 3.287207 4.128404 3.313151 2.513241 4.181823 14 H 3.291466 4.890233 4.219962 2.525020 4.197599 15 C 3.371829 5.440022 5.440018 3.955205 3.955216 16 C 2.543811 3.841344 3.268114 2.200611 3.513834 17 C 1.553765 3.268117 3.841347 3.513834 2.200611 18 H 3.506141 5.658390 5.658382 4.072164 4.072185 19 H 3.365693 4.209962 3.358845 2.514429 4.264332 20 H 2.217047 3.358853 4.209974 4.264337 2.514427 21 H 4.344135 6.380086 6.380084 4.815906 4.815914 22 O 3.492240 5.172230 4.548872 2.798265 4.357598 23 O 2.482662 4.548874 5.172229 4.357590 2.798267 11 12 13 14 15 11 H 0.000000 12 H 1.769641 0.000000 13 H 2.318497 2.922690 0.000000 14 H 2.922691 2.333620 1.769641 0.000000 15 C 4.345606 2.842042 4.345599 2.842030 0.000000 16 C 3.976436 3.369869 3.493003 2.778754 2.353855 17 C 3.493001 2.778752 3.976434 3.369862 2.353856 18 H 3.886289 2.275810 3.886275 2.275788 1.099728 19 H 4.972715 4.460614 4.361192 3.761906 3.118177 20 H 4.361192 3.761901 4.972716 4.460608 3.118174 21 H 5.406968 3.824380 5.406962 3.824371 1.100100 22 O 4.566940 3.480336 3.935441 2.590069 1.438912 23 O 3.935433 2.590058 4.566926 3.480315 1.438913 16 17 18 19 20 16 C 0.000000 17 C 1.557462 0.000000 18 H 2.944551 2.944555 0.000000 19 H 1.106825 2.249305 3.880492 0.000000 20 H 2.249305 1.106825 3.880493 2.461898 0.000000 21 H 3.158705 3.158705 1.860873 3.667778 3.667771 22 O 1.443788 2.385648 2.083024 2.020031 3.127588 23 O 2.385649 1.443788 2.083024 3.127595 2.020032 21 22 23 21 H 0.000000 22 O 2.055383 0.000000 23 O 2.055384 2.315816 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947758 1.1846553 1.0819591 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1594901025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_IRCofTSoptafterfeeze_pm6_test2.chk" B after Tr= -0.000548 0.000000 0.000829 Rot= 1.000000 0.000000 0.000216 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113670888519 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 0.000001132 -0.000001262 0.000009580 2 6 0.000001122 0.000001224 0.000009549 3 6 0.000006927 -0.000000085 -0.000002020 4 6 -0.000004843 0.000003610 0.000000293 5 6 -0.000004829 -0.000003541 0.000000307 6 6 0.000006974 0.000000101 -0.000001993 7 1 0.000002115 0.000001224 0.000002432 8 1 0.000002106 -0.000001224 0.000002423 9 1 0.000000011 -0.000000547 -0.000000003 10 1 0.000000019 0.000000550 0.000000001 11 1 0.000000755 0.000000233 0.000000021 12 1 0.000005840 -0.000000148 0.000001666 13 1 0.000000752 -0.000000231 0.000000017 14 1 0.000005818 0.000000159 0.000001656 15 6 -0.000007240 -0.000000243 -0.000017299 16 6 0.000029168 0.000007874 -0.000013505 17 6 0.000029211 -0.000007921 -0.000013535 18 1 0.000033857 -0.000000070 -0.000361887 19 1 -0.000003541 -0.000003691 -0.000000015 20 1 -0.000003555 0.000003706 -0.000000005 21 1 -0.000366584 -0.000000044 0.000086969 22 8 0.000132335 -0.000210653 0.000147705 23 8 0.000132448 0.000210981 0.000147643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366584 RMS 0.000080278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000657 at pt 37 Maximum DWI gradient std dev = 0.546969397 at pt 361 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25359 NET REACTION COORDINATE UP TO THIS POINT = 5.10491 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000244 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10824 -5.10491 2 -0.10821 -4.85131 3 -0.10809 -4.62527 4 -0.10763 -4.37152 5 -0.10658 -4.12014 6 -0.10440 -3.86466 7 -0.10075 -3.60746 8 -0.09566 -3.34990 9 -0.08932 -3.09224 10 -0.08194 -2.83456 11 -0.07376 -2.57686 12 -0.06497 -2.31917 13 -0.05579 -2.06147 14 -0.04639 -1.80379 15 -0.03698 -1.54610 16 -0.02780 -1.28843 17 -0.01913 -1.03076 18 -0.01140 -0.77308 19 -0.00520 -0.51541 20 -0.00126 -0.25773 21 0.00000 0.00000 22 -0.00101 0.25763 23 -0.00345 0.51523 24 -0.00663 0.77284 25 -0.01011 1.03047 26 -0.01365 1.28811 27 -0.01710 1.54577 28 -0.02040 1.80344 29 -0.02350 2.06111 30 -0.02640 2.31880 31 -0.02907 2.57650 32 -0.03152 2.83420 33 -0.03377 3.09191 34 -0.03581 3.34961 35 -0.03766 3.60731 36 -0.03934 3.86502 37 -0.04084 4.12272 38 -0.04220 4.38041 39 -0.04341 4.63810 40 -0.04450 4.89579 41 -0.04547 5.15348 42 -0.04633 5.41115 43 -0.04710 5.66883 44 -0.04778 5.92650 45 -0.04839 6.18417 46 -0.04893 6.44184 47 -0.04941 6.69951 48 -0.04983 6.95719 49 -0.05020 7.21486 50 -0.05054 7.47254 51 -0.05083 7.73021 52 -0.05109 7.98788 53 -0.05132 8.24554 54 -0.05152 8.50320 55 -0.05171 8.76084 56 -0.05187 9.01848 57 -0.05202 9.27612 58 -0.05215 9.53375 59 -0.05227 9.79139 60 -0.05238 10.04904 61 -0.05248 10.30671 62 -0.05257 10.56439 63 -0.05266 10.82208 64 -0.05273 11.07979 65 -0.05281 11.33751 66 -0.05287 11.59524 67 -0.05293 11.85297 68 -0.05299 12.11070 69 -0.05304 12.36842 70 -0.05308 12.62614 71 -0.05312 12.88385 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034241 -0.671114 -0.667445 2 6 0 -2.034276 0.670927 -0.667523 3 6 0 -0.815634 1.302347 -0.019587 4 6 0 -0.737980 0.772135 1.435575 5 6 0 -0.737943 -0.772008 1.435667 6 6 0 -0.815567 -1.302395 -0.019433 7 1 0 -2.808662 -1.308470 -1.063060 8 1 0 -2.808731 1.308196 -1.063213 9 1 0 -0.841030 2.409132 -0.031113 10 1 0 -0.840907 -2.409183 -0.030829 11 1 0 -1.593389 -1.159172 2.015541 12 1 0 0.173613 -1.166696 1.919221 13 1 0 -1.593445 1.159325 2.015405 14 1 0 0.173557 1.166925 1.919082 15 6 0 2.267216 0.000089 0.391922 16 6 0 0.407205 0.778691 -0.822479 17 6 0 0.407248 -0.778771 -0.822382 18 1 0 2.076348 0.000156 1.474960 19 1 0 0.460188 1.230848 -1.831343 20 1 0 0.460264 -1.231050 -1.831190 21 1 0 3.327070 0.000097 0.097084 22 8 0 1.655892 1.157941 -0.204843 23 8 0 1.655952 -1.157875 -0.204689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342041 0.000000 3 C 2.408168 1.517762 0.000000 4 C 2.861111 2.472580 1.550694 0.000000 5 C 2.472579 2.861110 2.535104 1.544143 0.000000 6 C 1.517762 2.408168 2.604743 2.535103 1.550694 7 H 1.078176 2.161975 3.446355 3.854844 3.289272 8 H 2.161975 1.078176 2.249805 3.289272 3.854843 9 H 3.364013 2.202320 1.107136 2.200353 3.504529 10 H 2.202320 3.364014 3.711634 3.504529 2.200353 11 H 2.762420 3.277571 3.287206 2.190441 1.103602 12 H 3.436723 3.865602 3.291468 2.196356 1.104779 13 H 3.277574 2.762421 2.183263 1.103602 2.190440 14 H 3.865602 3.436723 2.180659 1.104779 2.196356 15 C 4.480547 4.480545 3.371822 3.273602 3.273609 16 C 2.843700 2.448766 1.553765 2.531857 2.969049 17 C 2.448768 2.843703 2.543811 2.969045 2.531856 18 H 4.683743 4.683738 3.506129 2.918553 2.918564 19 H 3.345788 2.808975 2.217047 3.509813 4.015010 20 H 2.808983 3.345798 3.365698 4.015009 3.509811 21 H 5.456985 5.456984 4.344130 4.348820 4.348825 22 O 4.144457 3.750813 2.482663 2.927532 3.485171 23 O 3.750813 4.144456 3.492233 3.485157 2.927523 6 7 8 9 10 6 C 0.000000 7 H 2.249805 0.000000 8 H 3.446356 2.616666 0.000000 9 H 3.711634 4.330942 2.479745 0.000000 10 H 1.107136 2.479744 4.330942 4.818315 0.000000 11 H 2.183263 3.313150 4.128400 4.181821 2.513243 12 H 2.180659 4.219961 4.890233 4.197601 2.525019 13 H 3.287207 4.128404 3.313151 2.513241 4.181823 14 H 3.291466 4.890233 4.219962 2.525020 4.197599 15 C 3.371829 5.440022 5.440018 3.955205 3.955216 16 C 2.543811 3.841344 3.268114 2.200611 3.513834 17 C 1.553765 3.268117 3.841347 3.513834 2.200611 18 H 3.506141 5.658390 5.658382 4.072164 4.072185 19 H 3.365693 4.209962 3.358845 2.514429 4.264332 20 H 2.217047 3.358853 4.209974 4.264337 2.514427 21 H 4.344135 6.380086 6.380084 4.815906 4.815914 22 O 3.492240 5.172230 4.548872 2.798265 4.357598 23 O 2.482662 4.548874 5.172229 4.357590 2.798267 11 12 13 14 15 11 H 0.000000 12 H 1.769641 0.000000 13 H 2.318497 2.922690 0.000000 14 H 2.922691 2.333620 1.769641 0.000000 15 C 4.345606 2.842042 4.345599 2.842030 0.000000 16 C 3.976436 3.369869 3.493003 2.778754 2.353855 17 C 3.493001 2.778752 3.976434 3.369862 2.353856 18 H 3.886289 2.275810 3.886275 2.275788 1.099728 19 H 4.972715 4.460614 4.361192 3.761906 3.118177 20 H 4.361192 3.761901 4.972716 4.460608 3.118174 21 H 5.406968 3.824380 5.406962 3.824371 1.100100 22 O 4.566940 3.480336 3.935441 2.590069 1.438912 23 O 3.935433 2.590058 4.566926 3.480315 1.438913 16 17 18 19 20 16 C 0.000000 17 C 1.557462 0.000000 18 H 2.944551 2.944555 0.000000 19 H 1.106825 2.249305 3.880492 0.000000 20 H 2.249305 1.106825 3.880493 2.461898 0.000000 21 H 3.158705 3.158705 1.860873 3.667778 3.667771 22 O 1.443788 2.385648 2.083024 2.020031 3.127588 23 O 2.385649 1.443788 2.083024 3.127595 2.020032 21 22 23 21 H 0.000000 22 O 2.055383 0.000000 23 O 2.055384 2.315816 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947758 1.1846553 1.0819591 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16213 -1.10525 -1.04679 -0.97055 -0.95939 Alpha occ. eigenvalues -- -0.94981 -0.85898 -0.80706 -0.77376 -0.76132 Alpha occ. eigenvalues -- -0.66497 -0.64958 -0.63607 -0.61514 -0.56582 Alpha occ. eigenvalues -- -0.56238 -0.55611 -0.51821 -0.51799 -0.50278 Alpha occ. eigenvalues -- -0.49213 -0.48780 -0.47040 -0.46946 -0.43643 Alpha occ. eigenvalues -- -0.41416 -0.41378 -0.38131 -0.38057 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05995 0.08032 0.11104 0.12197 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13940 0.14477 0.14675 Alpha virt. eigenvalues -- 0.15437 0.16559 0.17455 0.18598 0.19246 Alpha virt. eigenvalues -- 0.19595 0.20204 0.20289 0.20508 0.20909 Alpha virt. eigenvalues -- 0.22151 0.22225 0.22339 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172514 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172514 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122133 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256638 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256638 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122133 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853453 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860111 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860111 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866136 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859139 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866136 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859139 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.770550 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.897355 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.897355 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888472 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862259 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862259 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867736 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486882 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.486882 Mulliken charges: 1 1 C -0.172514 2 C -0.172514 3 C -0.122133 4 C -0.256638 5 C -0.256638 6 C -0.122133 7 H 0.146547 8 H 0.146547 9 H 0.139889 10 H 0.139889 11 H 0.133864 12 H 0.140861 13 H 0.133864 14 H 0.140861 15 C 0.229450 16 C 0.102645 17 C 0.102645 18 H 0.111528 19 H 0.137741 20 H 0.137741 21 H 0.132264 22 O -0.486882 23 O -0.486882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025967 2 C -0.025967 3 C 0.017756 4 C 0.018086 5 C 0.018087 6 C 0.017756 15 C 0.473242 16 C 0.240386 17 C 0.240386 22 O -0.486882 23 O -0.486882 APT charges: 1 1 C -0.172514 2 C -0.172514 3 C -0.122133 4 C -0.256638 5 C -0.256638 6 C -0.122133 7 H 0.146547 8 H 0.146547 9 H 0.139889 10 H 0.139889 11 H 0.133864 12 H 0.140861 13 H 0.133864 14 H 0.140861 15 C 0.229450 16 C 0.102645 17 C 0.102645 18 H 0.111528 19 H 0.137741 20 H 0.137741 21 H 0.132264 22 O -0.486882 23 O -0.486882 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025967 2 C -0.025967 3 C 0.017756 4 C 0.018086 5 C 0.018087 6 C 0.017756 15 C 0.473242 16 C 0.240386 17 C 0.240386 22 O -0.486882 23 O -0.486882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6057 Y= 0.0000 Z= 0.3929 Tot= 1.6531 N-N= 3.891594901025D+02 E-N=-7.018759144297D+02 KE=-3.769769177926D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.011 0.000 61.840 7.604 -0.001 38.631 This type of calculation cannot be archived. A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 3 minutes 37.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:24:50 2018.