Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11056. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(7,9)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=7,102=9/1,23; 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=1,101=7,102=9/23(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=1,101=7,102=9/23(-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 -0.60025 0.70378 1.45258 C -0.99039 1.35665 0.29111 C -0.99073 -1.35672 0.2908 C -0.60048 -0.7042 1.45241 H -0.13838 1.24903 2.27038 H -0.13879 -1.24976 2.27012 C 0.62253 0.6996 -0.95595 H 0.2955 1.41416 -1.68692 C 0.62264 -0.69973 -0.95592 H 0.29551 -1.41447 -1.68664 H -0.83651 -2.43011 0.18862 H -0.83579 2.43001 0.18907 C -2.08099 -0.77107 -0.57452 H -2.01813 -1.15642 -1.60898 H -3.05463 -1.13689 -0.18316 C -2.08113 0.77149 -0.57392 H -2.01917 1.15768 -1.60811 H -3.05455 1.13681 -0.18149 O 1.74921 -1.16424 -0.2437 O 1.74922 1.16427 -0.24397 C 2.4039 0.00009 0.32827 H 3.44951 0.00005 -0.00407 H 2.2374 0.0002 1.41342 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= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600254 0.703783 1.452576 2 6 0 -0.990394 1.356653 0.291111 3 6 0 -0.990731 -1.356715 0.290802 4 6 0 -0.600475 -0.704195 1.452413 5 1 0 -0.138376 1.249025 2.270380 6 1 0 -0.138789 -1.249757 2.270118 7 6 0 0.622533 0.699602 -0.955952 8 1 0 0.295495 1.414155 -1.686916 9 6 0 0.622640 -0.699726 -0.955919 10 1 0 0.295507 -1.414471 -1.686644 11 1 0 -0.836508 -2.430114 0.188617 12 1 0 -0.835787 2.430005 0.189066 13 6 0 -2.080986 -0.771070 -0.574517 14 1 0 -2.018127 -1.156424 -1.608979 15 1 0 -3.054628 -1.136893 -0.183158 16 6 0 -2.081134 0.771493 -0.573923 17 1 0 -2.019173 1.157678 -1.608111 18 1 0 -3.054546 1.136806 -0.181490 19 8 0 1.749212 -1.164238 -0.243699 20 8 0 1.749216 1.164269 -0.243972 21 6 0 2.403901 0.000088 0.328265 22 1 0 3.449508 0.000054 -0.004070 23 1 0 2.237401 0.000196 1.413424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388326 0.000000 3 C 2.397466 2.713368 0.000000 4 C 1.407978 2.397447 1.388316 0.000000 5 H 1.086013 2.157551 3.381585 2.167412 0.000000 6 H 2.167405 3.381578 2.157530 1.086017 2.498782 7 C 2.701154 2.142059 2.895765 3.044112 3.360069 8 H 3.341168 2.359959 3.639157 3.891729 3.984433 9 C 3.044036 2.895800 2.142175 2.701128 3.845228 10 H 3.891541 3.639256 2.359669 3.340801 4.789625 11 H 3.387435 3.791278 1.089225 2.152136 4.284529 12 H 2.152156 1.089220 3.791254 3.387422 2.492582 13 C 2.911506 2.542815 1.510104 2.510942 3.993489 14 H 3.852772 3.313930 2.169061 3.403876 4.936504 15 H 3.476732 3.271661 2.128998 2.980803 4.496330 16 C 2.510834 1.510103 2.542833 2.911365 3.477414 17 H 3.403991 2.169106 3.314474 3.853061 4.311431 18 H 2.980139 2.128945 3.271091 3.475829 3.811602 19 O 3.447730 3.761164 2.798218 2.934189 3.963259 20 O 2.934337 2.797997 3.761470 3.448177 3.145179 21 C 3.283932 3.655528 3.655933 3.284204 3.434360 22 H 4.360920 4.651905 4.652257 4.361155 4.427862 23 H 2.923842 3.676714 3.677271 2.924248 2.817492 6 7 8 9 10 6 H 0.000000 7 C 3.845405 0.000000 8 H 4.789901 1.073242 0.000000 9 C 3.360003 1.399328 2.260503 0.000000 10 H 3.983931 2.260567 2.828626 1.073236 0.000000 11 H 2.492529 3.637851 4.424642 2.536399 2.414455 12 H 4.284534 2.536150 2.414759 3.637749 4.424716 13 C 3.477531 3.101191 3.414718 2.731328 2.701576 14 H 4.311382 3.293078 3.459306 2.758389 2.329275 15 H 3.812272 4.182277 4.471293 3.782932 3.682516 16 C 3.993335 2.731470 2.701876 3.101741 3.415408 17 H 4.936826 2.759303 2.330167 3.294614 3.461194 18 H 4.495298 3.783100 3.683206 4.182617 4.471841 19 O 3.145018 2.291421 3.293065 1.411451 2.063484 20 O 3.963929 1.411469 2.063452 2.291401 3.293095 21 C 3.434848 2.304735 3.241283 2.304725 3.241321 22 H 4.428299 3.063859 3.844405 3.063803 3.844432 23 H 2.818259 2.951425 3.922039 2.951462 3.922073 11 12 13 14 15 11 H 0.000000 12 H 4.860119 0.000000 13 C 2.209870 3.518588 0.000000 14 H 2.499972 4.182507 1.105695 0.000000 15 H 2.594358 4.217175 1.111291 1.762862 0.000000 16 C 3.518643 2.209910 1.542563 2.189104 2.177688 17 H 4.183202 2.499813 2.189111 2.314102 2.892700 18 H 4.216585 2.594719 2.177678 2.893232 2.273700 19 O 2.911235 4.448380 3.864510 4.007105 4.804299 20 O 4.448898 2.910644 4.304096 4.630522 5.326909 21 C 4.052855 4.052092 4.639387 4.964349 5.599091 22 H 4.930799 4.930083 5.613057 5.814483 6.605188 23 H 4.105542 4.104572 4.816142 5.346233 5.643369 16 17 18 19 20 16 C 0.000000 17 H 1.105678 0.000000 18 H 1.111300 1.762861 0.000000 19 O 4.304376 4.631807 5.326797 0.000000 20 O 3.864547 4.007702 4.804247 2.328507 0.000000 21 C 4.639456 4.965194 5.598805 1.453071 1.453061 22 H 5.613186 5.815455 6.605028 2.074609 2.074595 23 H 4.816035 5.346762 5.642724 2.083337 2.083351 21 22 23 21 C 0.000000 22 H 1.097151 0.000000 23 H 1.097858 1.865072 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): 1.9533305 1.0814267 0.9942911 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 382.1406190286 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) = -0.615374732706E-02 A.U. after 18 cycles NFock= 17 Conv=0.44D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-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 -- -1.16556 -1.08676 -1.05741 -0.96427 -0.95367 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60247 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55265 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46171 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06115 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19977 0.20750 0.20836 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174533 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096584 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096716 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174404 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856685 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856692 7 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993888 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825336 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993847 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825329 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867940 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867938 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 4.264533 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870737 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857831 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264567 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870731 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857817 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425864 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425892 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786558 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871905 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873672 Mulliken charges: 1 1 C -0.174533 2 C -0.096584 3 C -0.096716 4 C -0.174404 5 H 0.143315 6 H 0.143308 7 C 0.006112 8 H 0.174664 9 C 0.006153 10 H 0.174671 11 H 0.132060 12 H 0.132062 13 C -0.264533 14 H 0.129263 15 H 0.142169 16 C -0.264567 17 H 0.129269 18 H 0.142183 19 O -0.425864 20 O -0.425892 21 C 0.213442 22 H 0.128095 23 H 0.126328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031219 2 C 0.035478 3 C 0.035344 4 C -0.031096 7 C 0.180776 9 C 0.180824 13 C 0.006898 16 C 0.006885 19 O -0.425864 20 O -0.425892 21 C 0.467865 APT charges: 1 1 C -0.174533 2 C -0.096584 3 C -0.096716 4 C -0.174404 5 H 0.143315 6 H 0.143308 7 C 0.006112 8 H 0.174664 9 C 0.006153 10 H 0.174671 11 H 0.132060 12 H 0.132062 13 C -0.264533 14 H 0.129263 15 H 0.142169 16 C -0.264567 17 H 0.129269 18 H 0.142183 19 O -0.425864 20 O -0.425892 21 C 0.213442 22 H 0.128095 23 H 0.126328 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031219 2 C 0.035478 3 C 0.035344 4 C -0.031096 7 C 0.180776 9 C 0.180824 13 C 0.006898 16 C 0.006885 19 O -0.425864 20 O -0.425892 21 C 0.467865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1532 Y= -0.0001 Z= -0.8205 Tot= 1.4153 N-N= 3.821406190286D+02 E-N=-6.880739811390D+02 KE=-3.752888268739D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.122 0.002 83.074 -0.858 0.002 68.598 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013949 -0.000019093 0.000007480 2 6 -0.000012560 0.000011366 -0.000017301 3 6 -0.000019530 -0.000013596 -0.000008734 4 6 0.000009442 0.000018571 0.000007177 5 1 0.000001435 -0.000000869 -0.000000331 6 1 -0.000000567 0.000000723 0.000000838 7 6 0.000019847 0.000008456 -0.000013913 8 1 -0.000023875 0.000004831 0.000017409 9 6 0.000009236 -0.000012228 -0.000002841 10 1 -0.000010964 -0.000002552 0.000009344 11 1 0.000001459 0.000001400 -0.000001892 12 1 -0.000001991 0.000001133 -0.000000858 13 6 0.000001462 -0.000001918 -0.000000091 14 1 0.000002017 0.000003289 0.000002297 15 1 -0.000000055 -0.000001796 -0.000001731 16 6 0.000003865 -0.000000856 0.000002134 17 1 0.000008292 -0.000003310 -0.000000684 18 1 -0.000000368 0.000003055 -0.000004406 19 8 -0.000001550 0.000002196 -0.000002626 20 8 0.000001061 -0.000000222 0.000007137 21 6 -0.000001360 0.000001236 0.000002442 22 1 -0.000000076 0.000000135 -0.000000857 23 1 0.000000831 0.000000048 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023875 RMS 0.000008164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 7 9 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2580 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 -0.636719 0.698160 1.451574 2 6 0 -1.015835 1.352728 0.274289 3 6 0 -1.016171 -1.352788 0.273985 4 6 0 -0.636937 -0.698568 1.451413 5 1 0 -0.186894 1.251587 2.270631 6 1 0 -0.187300 -1.252312 2.270365 7 6 0 0.571951 0.706637 -0.948583 8 1 0 0.272303 1.407364 -1.706773 9 6 0 0.572060 -0.706755 -0.948554 10 1 0 0.272319 -1.407680 -1.706512 11 1 0 -0.872818 -2.429043 0.184478 12 1 0 -0.872102 2.428941 0.184930 13 6 0 -2.119554 -0.771179 -0.578614 14 1 0 -2.059809 -1.156017 -1.613769 15 1 0 -3.090905 -1.137749 -0.184089 16 6 0 -2.119700 0.771606 -0.578019 17 1 0 -2.060852 1.157276 -1.612897 18 1 0 -3.090818 1.137666 -0.182420 19 8 0 1.711296 -1.163826 -0.248474 20 8 0 1.711301 1.163860 -0.248747 21 6 0 2.365201 0.000090 0.323702 22 1 0 3.410821 0.000055 -0.008788 23 1 0 2.199391 0.000198 1.408991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399354 0.000000 3 C 2.395221 2.705516 0.000000 4 C 1.396728 2.395204 1.399341 0.000000 5 H 1.086038 2.163967 3.384829 2.162583 0.000000 6 H 2.162576 3.384823 2.163944 1.086043 2.503899 7 C 2.687323 2.105686 2.873680 3.032489 3.352037 8 H 3.362209 2.363660 3.633457 3.903307 4.006853 9 C 3.032415 2.873713 2.105810 2.687300 3.843731 10 H 3.903129 3.633561 2.363385 3.361856 4.806272 11 H 3.382407 3.785540 1.089444 2.157616 4.285974 12 H 2.157637 1.089439 3.785520 3.382395 2.491148 13 C 2.911944 2.540988 1.510843 2.514842 3.993113 14 H 3.854801 3.308844 2.165991 3.410156 4.938921 15 H 3.474044 3.273912 2.135555 2.981560 4.490863 16 C 2.514732 1.510844 2.541011 2.911802 3.475763 17 H 3.410268 2.166041 3.309397 3.855086 4.313050 18 H 2.980890 2.135507 3.273351 3.473139 3.803053 19 O 3.445334 3.747475 2.783478 2.936032 3.972813 20 O 2.936183 2.783255 3.747783 3.445781 3.155647 21 C 3.281907 3.641905 3.642310 3.282177 3.445282 22 H 4.359195 4.637363 4.637715 4.359427 4.439103 23 H 2.921041 3.668046 3.668603 2.921443 2.828914 6 7 8 9 10 6 H 0.000000 7 C 3.843901 0.000000 8 H 4.806531 1.075016 0.000000 9 C 3.351970 1.413392 2.265889 0.000000 10 H 4.006363 2.265959 2.815044 1.075008 0.000000 11 H 2.491096 3.633686 4.427884 2.517481 2.435234 12 H 4.285979 2.517234 2.435533 3.633590 4.427969 13 C 3.475885 3.092735 3.426335 2.717680 2.719989 14 H 4.313011 3.292129 3.466745 2.751560 2.347500 15 H 3.803733 4.171657 4.484121 3.766626 3.701609 16 C 3.992957 2.717816 2.720286 3.093286 3.427031 17 H 4.939235 2.752461 2.348397 3.293659 3.468638 18 H 4.489829 3.766784 3.702293 4.171992 4.484677 19 O 3.155480 2.299324 3.287607 1.413112 2.063006 20 O 3.973475 1.413132 2.062971 2.299305 3.287639 21 C 3.445761 2.309472 3.237819 2.309463 3.237861 22 H 4.439532 3.072728 3.835879 3.072671 3.835907 23 H 2.829672 2.950555 3.924509 2.950594 3.924549 11 12 13 14 15 11 H 0.000000 12 H 4.857984 0.000000 13 C 2.210243 3.518508 0.000000 14 H 2.502646 4.183048 1.105991 0.000000 15 H 2.592912 4.216697 1.110652 1.762804 0.000000 16 C 3.518561 2.210283 1.542785 2.189086 2.178085 17 H 4.183739 2.502486 2.189093 2.313294 2.893034 18 H 4.216106 2.593268 2.178075 2.893565 2.275415 19 O 2.909616 4.446320 3.865045 4.010652 4.802703 20 O 4.446832 2.909034 4.304491 4.633184 5.325671 21 C 4.050288 4.049531 4.639186 4.967000 5.596572 22 H 4.928228 4.927518 5.612891 5.817238 6.602860 23 H 4.103549 4.102583 4.816521 5.349271 5.640927 16 17 18 19 20 16 C 0.000000 17 H 1.105974 0.000000 18 H 1.110661 1.762804 0.000000 19 O 4.304769 4.634465 5.325554 0.000000 20 O 3.865082 4.011246 4.802649 2.327687 0.000000 21 C 4.639254 4.967840 5.596282 1.452473 1.452461 22 H 5.613019 5.818207 6.602697 2.073753 2.073738 23 H 4.816412 5.349795 5.640277 2.083358 2.083372 21 22 23 21 C 0.000000 22 H 1.097211 0.000000 23 H 1.097882 1.864849 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): 1.9574693 1.0844166 0.9967955 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 382.2995301565 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.071443 0.000004 -0.007985 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.736425732669E-02 A.U. after 16 cycles NFock= 15 Conv=0.20D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.76D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.84D-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 0.001381387 -0.005115560 0.003344450 2 6 0.010124482 -0.002741393 -0.011322388 3 6 0.010118278 0.002738214 -0.011309445 4 6 0.001378755 0.005114335 0.003345699 5 1 -0.000798022 0.000159990 0.000280270 6 1 -0.000799540 -0.000159864 0.000281245 7 6 -0.010682723 0.007302594 0.009106179 8 1 0.001129420 -0.000724021 -0.000889687 9 6 -0.010692593 -0.007304831 0.009114395 10 1 0.001142775 0.000726295 -0.000898660 11 1 0.000013540 0.000076765 0.000063242 12 1 0.000009756 -0.000074100 0.000064506 13 6 -0.000690864 -0.000111422 0.000138016 14 1 -0.000224077 0.000033053 -0.000022275 15 1 0.000088037 -0.000051884 0.000175667 16 6 -0.000687555 0.000108961 0.000141000 17 1 -0.000217617 -0.000032960 -0.000025027 18 1 0.000088028 0.000053121 0.000173049 19 8 0.000022381 0.000486559 -0.000694312 20 8 0.000026013 -0.000485229 -0.000684487 21 6 -0.000659912 0.000001259 -0.000317751 22 1 -0.000063008 0.000000081 -0.000046173 23 1 -0.000006938 0.000000038 -0.000017516 ------------------------------------------------------------------- Cartesian Forces: Max 0.011322388 RMS 0.003929720 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 = 0.000015350 at pt 45 Maximum DWI gradient std dev = 0.025479125 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 0.25791 # 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 -0.635160 0.692280 1.455343 2 6 0 -1.003882 1.349424 0.261183 3 6 0 -1.004222 -1.349486 0.260889 4 6 0 -0.635384 -0.692690 1.455186 5 1 0 -0.197975 1.254299 2.275173 6 1 0 -0.198404 -1.255021 2.274919 7 6 0 0.559501 0.714805 -0.937733 8 1 0 0.287517 1.399678 -1.722160 9 6 0 0.559598 -0.714925 -0.937699 10 1 0 0.287675 -1.399958 -1.722005 11 1 0 -0.872965 -2.428556 0.185555 12 1 0 -0.872293 2.428466 0.186026 13 6 0 -2.120423 -0.771310 -0.578429 14 1 0 -2.062939 -1.155478 -1.614303 15 1 0 -3.089883 -1.138500 -0.181769 16 6 0 -2.120562 0.771734 -0.577838 17 1 0 -2.063905 1.156720 -1.613443 18 1 0 -3.089791 1.138436 -0.180149 19 8 0 1.711364 -1.163411 -0.249079 20 8 0 1.711369 1.163447 -0.249345 21 6 0 2.364398 0.000090 0.323321 22 1 0 3.409998 0.000056 -0.009430 23 1 0 2.199295 0.000197 1.408750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412024 0.000000 3 C 2.394105 2.698910 0.000000 4 C 1.384970 2.394089 1.412009 0.000000 5 H 1.085872 2.171333 3.389258 2.157422 0.000000 6 H 2.157415 3.389256 2.171309 1.085877 2.509320 7 C 2.674797 2.069857 2.853633 3.022393 3.344786 8 H 3.383529 2.367253 3.627530 3.914751 4.029331 9 C 3.022305 2.853652 2.069979 2.674767 3.843736 10 H 3.914668 3.627707 2.367153 3.383314 4.822693 11 H 3.377652 3.781004 1.089631 2.163710 4.287836 12 H 2.163733 1.089632 3.780996 3.377649 2.489560 13 C 2.912787 2.539512 1.511505 2.519348 3.992736 14 H 3.856875 3.303571 2.162143 3.416701 4.940965 15 H 3.472399 3.276793 2.142531 2.983778 4.486110 16 C 2.519237 1.511507 2.539537 2.912641 3.474029 17 H 3.416791 2.162176 3.304106 3.857133 4.314226 18 H 2.983136 2.142500 3.276258 3.471521 3.795343 19 O 3.443083 3.734604 2.769314 2.938252 3.982807 20 O 2.938394 2.769082 3.734917 3.443534 3.166551 21 C 3.279931 3.629032 3.629442 3.280206 3.456663 22 H 4.357527 4.623458 4.623816 4.357765 4.450843 23 H 2.918097 3.660283 3.660841 2.918502 2.840839 6 7 8 9 10 6 H 0.000000 7 C 3.843926 0.000000 8 H 4.822881 1.076267 0.000000 9 C 3.344725 1.429730 2.271773 0.000000 10 H 4.028980 2.271827 2.799636 1.076266 0.000000 11 H 2.489510 3.632417 4.431870 2.500094 2.458431 12 H 4.287852 2.499901 2.458604 3.632352 4.432036 13 C 3.474151 3.085390 3.437947 2.704583 2.738960 14 H 4.314214 3.291336 3.473485 2.744008 2.365746 15 H 3.795990 4.162238 4.496885 3.750941 3.721368 16 C 3.992574 2.704718 2.739092 3.085922 3.438745 17 H 4.941249 2.744837 2.366438 3.292788 3.475387 18 H 4.485099 3.751097 3.721861 4.162556 4.497560 19 O 3.166413 2.308404 3.281270 1.414885 2.062124 20 O 3.983482 1.414906 2.062121 2.308396 3.281262 21 C 3.457165 2.314893 3.233616 2.314891 3.233616 22 H 4.451295 3.081874 3.826523 3.081827 3.826468 23 H 2.841616 2.950522 3.926327 2.950565 3.926367 11 12 13 14 15 11 H 0.000000 12 H 4.857023 0.000000 13 C 2.210495 3.518634 0.000000 14 H 2.505245 4.183716 1.106311 0.000000 15 H 2.591118 4.216186 1.109964 1.762684 0.000000 16 C 3.518682 2.210526 1.543044 2.189001 2.178405 17 H 4.184368 2.505068 2.189006 2.312198 2.893157 18 H 4.215625 2.591440 2.178401 2.893659 2.276937 19 O 2.910027 4.445918 3.865852 4.013635 4.801783 20 O 4.446393 2.909490 4.305138 4.635291 5.324993 21 C 4.049422 4.048707 4.639162 4.969007 5.594701 22 H 4.927469 4.926804 5.612871 5.819271 6.601095 23 H 4.102906 4.101976 4.817061 5.351736 5.639307 16 17 18 19 20 16 C 0.000000 17 H 1.106301 0.000000 18 H 1.109970 1.762700 0.000000 19 O 4.305406 4.636502 5.324880 0.000000 20 O 3.865882 4.014163 4.801724 2.326859 0.000000 21 C 4.639222 4.969779 5.594416 1.451837 1.451824 22 H 5.612991 5.820167 6.600933 2.072787 2.072771 23 H 4.816946 5.352203 5.638672 2.083377 2.083388 21 22 23 21 C 0.000000 22 H 1.097271 0.000000 23 H 1.097915 1.864681 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): 1.9604752 1.0870442 0.9989897 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 382.4153179874 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= 0.000033 0.000001 -0.000185 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) = -0.111959603377E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.92D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=9.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-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 0.002613012 -0.008974964 0.006233780 2 6 0.021188447 -0.005905751 -0.022588181 3 6 0.021190627 0.005903921 -0.022580899 4 6 0.002611968 0.008973455 0.006239120 5 1 -0.001689800 0.000392416 0.000633623 6 1 -0.001690228 -0.000391843 0.000633681 7 6 -0.021891974 0.014003511 0.018819575 8 1 0.002274969 -0.001347140 -0.001983901 9 6 -0.021897521 -0.014003640 0.018814471 10 1 0.002280485 0.001350522 -0.001986474 11 1 -0.000001455 0.000134807 0.000148582 12 1 -0.000003369 -0.000134632 0.000149653 13 6 -0.001432724 -0.000198928 0.000264573 14 1 -0.000490529 0.000087561 -0.000079268 15 1 0.000188624 -0.000130354 0.000379085 16 6 -0.001424800 0.000197711 0.000261195 17 1 -0.000487244 -0.000088335 -0.000079617 18 1 0.000189353 0.000131309 0.000376766 19 8 0.000053925 0.000992210 -0.001420066 20 8 0.000053788 -0.000991373 -0.001416329 21 6 -0.001486959 -0.000000396 -0.000689396 22 1 -0.000130550 -0.000000030 -0.000097562 23 1 -0.000018046 -0.000000035 -0.000032409 ------------------------------------------------------------------- Cartesian Forces: Max 0.022588181 RMS 0.007932860 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 = 0.000013077 at pt 13 Maximum DWI gradient std dev = 0.010891706 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 0.51577 # 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 -0.633677 0.687253 1.458885 2 6 0 -0.991570 1.346014 0.248158 3 6 0 -0.991908 -1.346077 0.247867 4 6 0 -0.633901 -0.687663 1.458731 5 1 0 -0.209716 1.257238 2.279797 6 1 0 -0.210147 -1.257956 2.279543 7 6 0 0.546871 0.722769 -0.926801 8 1 0 0.302664 1.391087 -1.736477 9 6 0 0.546966 -0.722888 -0.926769 10 1 0 0.302849 -1.391353 -1.736344 11 1 0 -0.873005 -2.427859 0.186516 12 1 0 -0.872343 2.427771 0.186994 13 6 0 -2.121223 -0.771413 -0.578273 14 1 0 -2.066370 -1.154843 -1.614879 15 1 0 -3.088506 -1.139473 -0.179060 16 6 0 -2.121357 0.771837 -0.577683 17 1 0 -2.067317 1.156082 -1.614020 18 1 0 -3.088409 1.139415 -0.177453 19 8 0 1.711373 -1.162972 -0.249690 20 8 0 1.711378 1.163008 -0.249955 21 6 0 2.363503 0.000090 0.322921 22 1 0 3.409078 0.000056 -0.010124 23 1 0 2.199162 0.000197 1.408523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424048 0.000000 3 C 2.393601 2.692091 0.000000 4 C 1.374916 2.393587 1.424033 0.000000 5 H 1.085597 2.178700 3.393790 2.153305 0.000000 6 H 2.153298 3.393789 2.178674 1.085602 2.515194 7 C 2.662039 2.033657 2.833339 3.012359 3.337717 8 H 3.403301 2.369779 3.620166 3.925266 4.051038 9 C 3.012268 2.833355 2.033782 2.662010 3.843896 10 H 3.925197 3.620352 2.369713 3.403114 4.838094 11 H 3.373443 3.776238 1.090024 2.168866 4.289722 12 H 2.168888 1.090025 3.776233 3.373441 2.487780 13 C 2.913849 2.538228 1.512646 2.523594 3.992223 14 H 3.859268 3.298544 2.158903 3.423055 4.943056 15 H 3.470732 3.279833 2.149576 2.985227 4.480807 16 C 2.523481 1.512651 2.538257 2.913701 3.472057 17 H 3.423138 2.158938 3.299080 3.859518 4.315406 18 H 2.984588 2.149549 3.279312 3.469860 3.786665 19 O 3.441194 3.721392 2.754781 2.940226 3.993282 20 O 2.940367 2.754548 3.721705 3.441646 3.177912 21 C 3.278062 3.615745 3.616155 3.278338 3.468608 22 H 4.355926 4.609122 4.609480 4.356164 4.463173 23 H 2.915400 3.652183 3.652739 2.915805 2.853413 6 7 8 9 10 6 H 0.000000 7 C 3.844085 0.000000 8 H 4.838266 1.077897 0.000000 9 C 3.337657 1.445656 2.276883 0.000000 10 H 4.050717 2.276932 2.782440 1.077892 0.000000 11 H 2.487732 3.630699 4.434461 2.482468 2.480800 12 H 4.289738 2.482285 2.480947 3.630642 4.434639 13 C 3.472182 3.077788 3.448634 2.691289 2.757097 14 H 4.315404 3.290578 3.479780 2.736714 2.384091 15 H 3.787310 4.152472 4.508804 3.734872 3.740303 16 C 3.992058 2.691418 2.757200 3.078313 3.449445 17 H 4.943328 2.737518 2.384750 3.292007 3.481677 18 H 4.479800 3.735020 3.740758 4.152782 4.509497 19 O 3.177779 2.317447 3.273868 1.417023 2.060640 20 O 3.993956 1.417042 2.060642 2.317442 3.273846 21 C 3.469110 2.320393 3.228475 2.320394 3.228464 22 H 4.463625 3.091090 3.816421 3.091047 3.816348 23 H 2.854189 2.950579 3.927125 2.950627 3.927163 11 12 13 14 15 11 H 0.000000 12 H 4.855630 0.000000 13 C 2.210602 3.518539 0.000000 14 H 2.507930 4.184205 1.106607 0.000000 15 H 2.588827 4.215520 1.109268 1.762547 0.000000 16 C 3.518585 2.210630 1.543251 2.188812 2.178850 17 H 4.184847 2.507749 2.188816 2.310926 2.893357 18 H 4.214965 2.589137 2.178846 2.893852 2.278889 19 O 2.910193 4.445190 3.866533 4.016858 4.800456 20 O 4.445657 2.909668 4.305649 4.637546 5.324034 21 C 4.048274 4.047569 4.638980 4.971188 5.592405 22 H 4.926425 4.925771 5.612681 5.821474 6.598913 23 H 4.102068 4.101146 4.817517 5.354423 5.637260 16 17 18 19 20 16 C 0.000000 17 H 1.106598 0.000000 18 H 1.109273 1.762564 0.000000 19 O 4.305913 4.638739 5.323919 0.000000 20 O 3.866559 4.017369 4.800393 2.325980 0.000000 21 C 4.639036 4.971943 5.592118 1.451162 1.451149 22 H 5.612796 5.822351 6.598748 2.071769 2.071753 23 H 4.817399 5.354875 5.636626 2.083404 2.083414 21 22 23 21 C 0.000000 22 H 1.097336 0.000000 23 H 1.097971 1.864525 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): 1.9635031 1.0897647 1.0012121 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 382.5417482054 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= 0.000017 0.000000 -0.000153 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) = -0.173193245900E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.70D-08 Max=4.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.68D-09 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 0.003410199 -0.010451569 0.007902241 2 6 0.030313933 -0.008575129 -0.030991497 3 6 0.030319376 0.008572566 -0.030982520 4 6 0.003410107 0.010449654 0.007908253 5 1 -0.002461010 0.000605045 0.000906455 6 1 -0.002461001 -0.000604263 0.000906363 7 6 -0.030723348 0.018560746 0.026397703 8 1 0.003030495 -0.001936160 -0.002574842 9 6 -0.030728575 -0.018558072 0.026390868 10 1 0.003034572 0.001938360 -0.002578426 11 1 0.000031781 0.000206527 0.000163453 12 1 0.000029976 -0.000206130 0.000164559 13 6 -0.001779818 -0.000215019 0.000292814 14 1 -0.000747805 0.000141373 -0.000125339 15 1 0.000339261 -0.000227626 0.000612145 16 6 -0.001770734 0.000214042 0.000289352 17 1 -0.000744707 -0.000141971 -0.000125401 18 1 0.000340353 0.000228454 0.000609969 19 8 -0.000146618 0.001448963 -0.001983953 20 8 -0.000146599 -0.001448972 -0.001981371 21 6 -0.002320874 -0.000000712 -0.001008083 22 1 -0.000198499 -0.000000087 -0.000147678 23 1 -0.000030463 -0.000000022 -0.000045061 ------------------------------------------------------------------- Cartesian Forces: Max 0.030991497 RMS 0.010983441 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 = 0.000017671 at pt 28 Maximum DWI gradient std dev = 0.006647305 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.77364 # 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 -0.632301 0.683199 1.462023 2 6 0 -0.978744 1.342362 0.235287 3 6 0 -0.979080 -1.342426 0.235000 4 6 0 -0.632525 -0.683610 1.461872 5 1 0 -0.222170 1.260427 2.284424 6 1 0 -0.222600 -1.261141 2.284169 7 6 0 0.534001 0.730287 -0.915685 8 1 0 0.317117 1.381681 -1.749172 9 6 0 0.534093 -0.730405 -0.915656 10 1 0 0.317320 -1.381939 -1.749055 11 1 0 -0.872656 -2.426843 0.187114 12 1 0 -0.872002 2.426758 0.187596 13 6 0 -2.121895 -0.771487 -0.578169 14 1 0 -2.070266 -1.154121 -1.615513 15 1 0 -3.086581 -1.140728 -0.175733 16 6 0 -2.122025 0.771910 -0.577580 17 1 0 -2.071198 1.155357 -1.614654 18 1 0 -3.086478 1.140674 -0.174136 19 8 0 1.711276 -1.162503 -0.250312 20 8 0 1.711281 1.162539 -0.250576 21 6 0 2.362477 0.000090 0.322490 22 1 0 3.408032 0.000055 -0.010889 23 1 0 2.198992 0.000197 1.408294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435061 0.000000 3 C 2.393533 2.684788 0.000000 4 C 1.366810 2.393521 1.435045 0.000000 5 H 1.085238 2.185882 3.398220 2.150411 0.000000 6 H 2.150404 3.398220 2.185855 1.085243 2.521569 7 C 2.648769 1.996940 2.812406 3.002110 3.330697 8 H 3.420679 2.370418 3.610793 3.934215 4.071293 9 C 3.002018 2.812421 1.997066 2.648741 3.843938 10 H 3.934158 3.610985 2.370377 3.420515 4.852020 11 H 3.369797 3.771006 1.090679 2.172909 4.291597 12 H 2.172929 1.090680 3.771003 3.369795 2.485819 13 C 2.915027 2.537097 1.514345 2.527392 3.991499 14 H 3.861958 3.293829 2.156512 3.429107 4.945201 15 H 3.468782 3.282933 2.156605 2.985481 4.474681 16 C 2.527277 1.514352 2.537130 2.914879 3.469750 17 H 3.429184 2.156551 3.294369 3.862201 4.316568 18 H 2.984843 2.156582 3.282424 3.467913 3.776655 19 O 3.439631 3.707609 2.739692 2.941822 4.004209 20 O 2.941962 2.739459 3.707921 3.440083 3.189677 21 C 3.276259 3.601813 3.602222 3.276534 3.481097 22 H 4.354360 4.594148 4.594504 4.354598 4.476088 23 H 2.913006 3.643537 3.644091 2.913409 2.866673 6 7 8 9 10 6 H 0.000000 7 C 3.844125 0.000000 8 H 4.852179 1.079839 0.000000 9 C 3.330638 1.460692 2.280950 0.000000 10 H 4.070995 2.280998 2.763620 1.079833 0.000000 11 H 2.485774 3.627991 4.435045 2.464335 2.501323 12 H 4.291613 2.464161 2.501452 3.627940 4.435231 13 C 3.469879 3.069694 3.457768 2.677659 2.773697 14 H 4.316577 3.289826 3.485363 2.729839 2.402145 15 H 3.777301 4.142081 4.519228 3.718216 3.757667 16 C 3.991331 2.677783 2.773782 3.070214 3.458587 17 H 4.945463 2.730624 2.402784 3.291237 3.487256 18 H 4.473676 3.718357 3.758096 4.142382 4.519932 19 O 3.189545 2.326231 3.265445 1.419560 2.058518 20 O 4.004879 1.419578 2.058520 2.326229 3.265415 21 C 3.481596 2.325853 3.222433 2.325858 3.222417 22 H 4.476539 3.100315 3.805820 3.100274 3.805736 23 H 2.867445 2.950611 3.926772 2.950663 3.926810 11 12 13 14 15 11 H 0.000000 12 H 4.853602 0.000000 13 C 2.210534 3.518152 0.000000 14 H 2.510688 4.184463 1.106869 0.000000 15 H 2.585965 4.214656 1.108563 1.762397 0.000000 16 C 3.518197 2.210560 1.543397 2.188511 2.179457 17 H 4.185097 2.510506 2.188516 2.309479 2.893701 18 H 4.214106 2.586265 2.179454 2.894190 2.281403 19 O 2.909742 4.443859 3.866986 4.020435 4.798485 20 O 4.444319 2.909226 4.305927 4.640050 5.322605 21 C 4.046531 4.045834 4.638546 4.973657 5.589447 22 H 4.924767 4.924122 5.612234 5.823975 6.596102 23 H 4.100832 4.099916 4.817841 5.357464 5.634548 16 17 18 19 20 16 C 0.000000 17 H 1.106859 0.000000 18 H 1.108568 1.762414 0.000000 19 O 4.306188 4.641230 5.322487 0.000000 20 O 3.867009 4.020934 4.798418 2.325043 0.000000 21 C 4.638598 4.974399 5.589158 1.450444 1.450431 22 H 5.612347 5.824839 6.595932 2.070712 2.070696 23 H 4.817721 5.357904 5.633913 2.083437 2.083447 21 22 23 21 C 0.000000 22 H 1.097418 0.000000 23 H 1.098042 1.864365 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): 1.9668168 1.0926822 1.0035389 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 382.6914690192 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000006 0.000000 -0.000113 Rot= 1.000000 0.000000 0.000059 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) = -0.250364807131E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.30D-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 0.003728257 -0.009910871 0.008205702 2 6 0.037025803 -0.010710903 -0.036079469 3 6 0.037034241 0.010707960 -0.036069711 4 6 0.003728541 0.009908977 0.008211955 5 1 -0.003053979 0.000771132 0.001065041 6 1 -0.003053770 -0.000770138 0.001064864 7 6 -0.036731275 0.020584291 0.031582849 8 1 0.003341300 -0.002412521 -0.002664622 9 6 -0.036737416 -0.020580631 0.031574585 10 1 0.003344920 0.002414864 -0.002668040 11 1 0.000140074 0.000308599 0.000090987 12 1 0.000138238 -0.000308209 0.000092101 13 6 -0.001674510 -0.000167555 0.000204390 14 1 -0.000990202 0.000179936 -0.000156520 15 1 0.000536055 -0.000331631 0.000874618 16 6 -0.001664522 0.000166601 0.000201031 17 1 -0.000987084 -0.000180360 -0.000156342 18 1 0.000537433 0.000332325 0.000872491 19 8 -0.000621958 0.001818321 -0.002365926 20 8 -0.000621606 -0.001819046 -0.002363995 21 6 -0.003109768 -0.000001002 -0.001270016 22 1 -0.000263824 -0.000000127 -0.000190724 23 1 -0.000044947 -0.000000010 -0.000055247 ------------------------------------------------------------------- Cartesian Forces: Max 0.037034241 RMS 0.012957426 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 = 0.000015464 at pt 45 Maximum DWI gradient std dev = 0.004612497 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 1.03150 # 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 -0.631037 0.680020 1.464725 2 6 0 -0.965432 1.338467 0.222600 3 6 0 -0.965764 -1.338533 0.222316 4 6 0 -0.631261 -0.680432 1.464575 5 1 0 -0.235300 1.263833 2.288960 6 1 0 -0.235729 -1.264542 2.288704 7 6 0 0.520938 0.737301 -0.904396 8 1 0 0.330488 1.371610 -1.759992 9 6 0 0.521029 -0.737418 -0.904370 10 1 0 0.330704 -1.371858 -1.759889 11 1 0 -0.871779 -2.425476 0.187218 12 1 0 -0.871133 2.425392 0.187705 13 6 0 -2.122393 -0.771529 -0.578121 14 1 0 -2.074671 -1.153362 -1.616178 15 1 0 -3.084018 -1.142255 -0.171682 16 6 0 -2.122520 0.771952 -0.577534 17 1 0 -2.075591 1.154596 -1.615318 18 1 0 -3.083909 1.142203 -0.170093 19 8 0 1.711039 -1.162005 -0.250942 20 8 0 1.711044 1.162041 -0.251205 21 6 0 2.361308 0.000089 0.322026 22 1 0 3.406848 0.000055 -0.011728 23 1 0 2.198779 0.000197 1.408054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445077 0.000000 3 C 2.393778 2.677000 0.000000 4 C 1.360451 2.393768 1.445060 0.000000 5 H 1.084808 2.192830 3.402484 2.148618 0.000000 6 H 2.148612 3.402486 2.192803 1.084813 2.528375 7 C 2.634969 1.959801 2.790852 2.991581 3.323651 8 H 3.435349 2.368793 3.599262 3.941278 4.089712 9 C 2.991487 2.790865 1.959928 2.634943 3.843747 10 H 3.941229 3.599458 2.368772 3.435203 4.864196 11 H 3.366613 3.765275 1.091563 2.175930 4.293416 12 H 2.175949 1.091566 3.765273 3.366612 2.483703 13 C 2.916223 2.536099 1.516569 2.530688 3.990485 14 H 3.864884 3.289488 2.155000 3.434841 4.947344 15 H 3.466356 3.286008 2.163505 2.984398 4.467573 16 C 2.530571 1.516577 2.536137 2.916073 3.467035 17 H 3.434912 2.155042 3.290032 3.865121 4.317637 18 H 2.983760 2.163486 3.285509 3.465490 3.765144 19 O 3.438297 3.693251 2.724043 2.943005 4.015473 20 O 2.943146 2.723811 3.693561 3.438750 3.201727 21 C 3.274476 3.587247 3.587654 3.274751 3.494030 22 H 4.352790 4.578547 4.578900 4.353028 4.489492 23 H 2.910882 3.634350 3.634901 2.911284 2.880540 6 7 8 9 10 6 H 0.000000 7 C 3.843932 0.000000 8 H 4.864344 1.081972 0.000000 9 C 3.323593 1.474719 2.283942 0.000000 10 H 4.089434 2.283989 2.743467 1.081966 0.000000 11 H 2.483661 3.624147 4.433388 2.445612 2.519386 12 H 4.293432 2.445445 2.519499 3.624101 4.433581 13 C 3.467167 3.061082 3.465038 2.663697 2.788307 14 H 4.317658 3.289138 3.490122 2.723479 2.419550 15 H 3.765794 4.131018 4.527813 3.700957 3.772989 16 C 3.990315 2.663815 2.788377 3.061596 3.465861 17 H 4.947597 2.724245 2.420174 3.290532 3.492009 18 H 4.466569 3.701091 3.773395 4.131309 4.528525 19 O 3.201596 2.334674 3.256126 1.422451 2.055793 20 O 4.016139 1.422468 2.055795 2.334674 3.256088 21 C 3.494526 2.331213 3.215603 2.331221 3.215581 22 H 4.489940 3.109479 3.794941 3.109441 3.794848 23 H 2.881308 2.950576 3.925278 2.950632 3.925316 11 12 13 14 15 11 H 0.000000 12 H 4.850868 0.000000 13 C 2.210276 3.517449 0.000000 14 H 2.513456 4.184492 1.107084 0.000000 15 H 2.582530 4.213564 1.107859 1.762235 0.000000 16 C 3.517491 2.210299 1.543482 2.188128 2.180226 17 H 4.185118 2.513271 2.188133 2.307958 2.894225 18 H 4.213018 2.582822 2.180223 2.894709 2.284459 19 O 2.908486 4.441783 3.867133 4.024369 4.795752 20 O 4.442237 2.907979 4.305904 4.642831 5.320594 21 C 4.044056 4.043366 4.637805 4.976444 5.585720 22 H 4.922340 4.921703 5.611474 5.826807 6.592556 23 H 4.099105 4.098193 4.817985 5.360882 5.631048 16 17 18 19 20 16 C 0.000000 17 H 1.107075 0.000000 18 H 1.107864 1.762252 0.000000 19 O 4.306162 4.643999 5.320473 0.000000 20 O 3.867153 4.024856 4.795680 2.324045 0.000000 21 C 4.637855 4.977174 5.585427 1.449691 1.449679 22 H 5.611583 5.827658 6.592382 2.069631 2.069616 23 H 4.817862 5.361311 5.630410 2.083476 2.083485 21 22 23 21 C 0.000000 22 H 1.097518 0.000000 23 H 1.098122 1.864192 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): 1.9705003 1.0958281 1.0059971 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 382.8692151606 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000055 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) = -0.337301816892E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.54D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.83D-07 Max=9.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.41D-09 Max=3.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003722654 -0.008410570 0.007604771 2 6 0.041685029 -0.012343542 -0.038690469 3 6 0.041696368 0.012340465 -0.038680824 4 6 0.003723003 0.008408977 0.007610899 5 1 -0.003491538 0.000890947 0.001127388 6 1 -0.003491245 -0.000889787 0.001127207 7 6 -0.040437604 0.020813873 0.034877520 8 1 0.003304211 -0.002751964 -0.002425713 9 6 -0.040444912 -0.020809596 0.034868644 10 1 0.003307453 0.002754494 -0.002428893 11 1 0.000303050 0.000422476 -0.000042413 12 1 0.000301176 -0.000422105 -0.000041334 13 6 -0.001223211 -0.000088436 0.000055537 14 1 -0.001209642 0.000198054 -0.000171537 15 1 0.000757053 -0.000427979 0.001148201 16 6 -0.001212491 0.000087340 0.000052222 17 1 -0.001206435 -0.000198347 -0.000171119 18 1 0.000758676 0.000428520 0.001146038 19 8 -0.001311271 0.002104665 -0.002599388 20 8 -0.001310616 -0.002106050 -0.002597931 21 6 -0.003833825 -0.000001251 -0.001478691 22 1 -0.000324436 -0.000000170 -0.000226558 23 1 -0.000061446 -0.000000012 -0.000063557 ------------------------------------------------------------------- Cartesian Forces: Max 0.041696368 RMS 0.014121303 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 = 0.000011436 at pt 45 Maximum DWI gradient std dev = 0.003375533 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 1.28936 # 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 -0.629883 0.677572 1.466986 2 6 0 -0.951681 1.334353 0.210112 3 6 0 -0.952010 -1.334419 0.209831 4 6 0 -0.630106 -0.677984 1.466839 5 1 0 -0.249084 1.267415 2.293323 6 1 0 -0.249512 -1.268120 2.293066 7 6 0 0.507747 0.743791 -0.892957 8 1 0 0.342480 1.361041 -1.768847 9 6 0 0.507835 -0.743906 -0.892933 10 1 0 0.342708 -1.361280 -1.768756 11 1 0 -0.870273 -2.423752 0.186747 12 1 0 -0.869634 2.423669 0.187238 13 6 0 -2.122679 -0.771542 -0.578126 14 1 0 -2.079600 -1.152617 -1.616836 15 1 0 -3.080754 -1.144030 -0.166834 16 6 0 -2.122802 0.771965 -0.577540 17 1 0 -2.080508 1.153851 -1.615974 18 1 0 -3.080639 1.143979 -0.165254 19 8 0 1.710633 -1.161476 -0.251576 20 8 0 1.710639 1.161511 -0.251840 21 6 0 2.359988 0.000089 0.321531 22 1 0 3.405513 0.000054 -0.012643 23 1 0 2.198512 0.000197 1.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454183 0.000000 3 C 2.394225 2.668772 0.000000 4 C 1.355556 2.394216 1.454165 0.000000 5 H 1.084323 2.199520 3.406550 2.147751 0.000000 6 H 2.147745 3.406554 2.199492 1.084327 2.535536 7 C 2.620671 1.922357 2.768752 2.980736 3.316527 8 H 3.447206 2.364708 3.585579 3.946290 4.106085 9 C 2.980641 2.768765 1.922483 2.620645 3.843250 10 H 3.946248 3.585777 2.364703 3.447076 4.874499 11 H 3.363778 3.759059 1.092638 2.178076 4.295142 12 H 2.178093 1.092641 3.759059 3.363778 2.481451 13 C 2.917337 2.535222 1.519268 2.533458 3.989101 14 H 3.867975 3.285569 2.154350 3.440255 4.949413 15 H 3.463289 3.288984 2.170179 2.981905 4.459349 16 C 2.533339 1.519276 2.535264 2.917187 3.463834 17 H 3.440319 2.154396 3.286116 3.868206 4.318520 18 H 2.981266 2.170161 3.288496 3.462425 3.752005 19 O 3.437087 3.678347 2.707854 2.943769 4.026973 20 O 2.943909 2.707623 3.678656 3.437541 3.213966 21 C 3.272671 3.572090 3.572494 3.272946 3.507326 22 H 4.351178 4.562358 4.562709 4.351416 4.503305 23 H 2.908978 3.624659 3.625206 2.909381 2.894946 6 7 8 9 10 6 H 0.000000 7 C 3.843432 0.000000 8 H 4.874637 1.084202 0.000000 9 C 3.316469 1.487697 2.285907 0.000000 10 H 4.105825 2.285954 2.722321 1.084197 0.000000 11 H 2.481412 3.619119 4.429422 2.426267 2.534593 12 H 4.295157 2.426106 2.534693 3.619078 4.429619 13 C 3.463971 3.051965 3.470264 2.649428 2.800628 14 H 4.318553 3.288575 3.494003 2.717701 2.436021 15 H 3.752658 4.119278 4.534353 3.683108 3.785953 16 C 3.988928 2.649541 2.800685 3.052473 3.471090 17 H 4.949655 2.718449 2.436631 3.289952 3.495883 18 H 4.458345 3.683234 3.786339 4.119559 4.535068 19 O 3.213837 2.342722 3.246082 1.425632 2.052553 20 O 4.027635 1.425648 2.052555 2.342724 3.246035 21 C 3.507819 2.336422 3.208147 2.336434 3.208121 22 H 4.503750 3.118517 3.784007 3.118481 3.783905 23 H 2.895711 2.950442 3.922735 2.950502 3.922773 11 12 13 14 15 11 H 0.000000 12 H 4.847421 0.000000 13 C 2.209829 3.516430 0.000000 14 H 2.516181 4.184319 1.107245 0.000000 15 H 2.578552 4.212231 1.107166 1.762069 0.000000 16 C 3.516471 2.209851 1.543508 2.187697 2.181144 17 H 4.184938 2.515994 2.187703 2.306468 2.894953 18 H 4.211689 2.578836 2.181140 2.895431 2.288009 19 O 2.906294 4.438874 3.866906 4.028633 4.792168 20 O 4.439322 2.905794 4.305518 4.645893 5.317912 21 C 4.040762 4.040079 4.636712 4.979552 5.581145 22 H 4.919038 4.918409 5.610350 5.829970 6.588198 23 H 4.096821 4.095915 4.817902 5.364667 5.626667 16 17 18 19 20 16 C 0.000000 17 H 1.107235 0.000000 18 H 1.107170 1.762086 0.000000 19 O 4.305772 4.647050 5.317787 0.000000 20 O 3.866923 4.029108 4.792092 2.322987 0.000000 21 C 4.636758 4.980271 5.580848 1.448912 1.448900 22 H 5.610456 5.830810 6.588020 2.068540 2.068525 23 H 4.817776 5.365086 5.626026 2.083517 2.083526 21 22 23 21 C 0.000000 22 H 1.097631 0.000000 23 H 1.098207 1.864004 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): 1.9745974 1.0992201 1.0086047 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 383.0778618988 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000064 0.000000 -0.000024 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) = -0.429612475314E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.43D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-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 0.003534063 -0.006710146 0.006536530 2 6 0.044674733 -0.013484544 -0.039620851 3 6 0.044688884 0.013481654 -0.039612023 4 6 0.003534404 0.006708977 0.006542358 5 1 -0.003806951 0.000970013 0.001117886 6 1 -0.003806651 -0.000968715 0.001117725 7 6 -0.042370825 0.019979993 0.036746498 8 1 0.003031035 -0.002958363 -0.002015601 9 6 -0.042379394 -0.019975376 0.036737657 10 1 0.003033916 0.002961053 -0.002018496 11 1 0.000495045 0.000529656 -0.000206430 12 1 0.000493123 -0.000529315 -0.000205400 13 6 -0.000537904 -0.000001050 -0.000100868 14 1 -0.001398514 0.000195176 -0.000169976 15 1 0.000983433 -0.000507285 0.001415296 16 6 -0.000526633 -0.000000305 -0.000104194 17 1 -0.001395177 -0.000195390 -0.000169343 18 1 0.000985248 0.000507658 0.001413034 19 8 -0.002144783 0.002320317 -0.002720281 20 8 -0.002143777 -0.002322305 -0.002719159 21 6 -0.004483360 -0.000001478 -0.001637749 22 1 -0.000379962 -0.000000204 -0.000256329 23 1 -0.000079954 -0.000000017 -0.000070285 ------------------------------------------------------------------- Cartesian Forces: Max 0.044688884 RMS 0.014711158 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 = 0.000008366 at pt 45 Maximum DWI gradient std dev = 0.002543627 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 1.54723 # 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 -0.628832 0.675704 1.468822 2 6 0 -0.937550 1.330054 0.197829 3 6 0 -0.937873 -1.330121 0.197550 4 6 0 -0.629055 -0.676117 1.468677 5 1 0 -0.263520 1.271140 2.297447 6 1 0 -0.263947 -1.271841 2.297190 7 6 0 0.494492 0.749766 -0.881393 8 1 0 0.352901 1.350142 -1.775778 9 6 0 0.494577 -0.749880 -0.881372 10 1 0 0.353138 -1.350370 -1.775697 11 1 0 -0.868073 -2.421694 0.185667 12 1 0 -0.867442 2.421613 0.186161 13 6 0 -2.122720 -0.771529 -0.578177 14 1 0 -2.085048 -1.151936 -1.617448 15 1 0 -3.076746 -1.146017 -0.161145 16 6 0 -2.122840 0.771951 -0.577592 17 1 0 -2.085943 1.153169 -1.616583 18 1 0 -3.076624 1.145968 -0.159574 19 8 0 1.710032 -1.160917 -0.252213 20 8 0 1.710038 1.160952 -0.252477 21 6 0 2.358509 0.000088 0.321005 22 1 0 3.404014 0.000053 -0.013636 23 1 0 2.198179 0.000197 1.407534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462500 0.000000 3 C 2.394781 2.660176 0.000000 4 C 1.351821 2.394775 1.462482 0.000000 5 H 1.083797 2.205943 3.410408 2.147624 0.000000 6 H 2.147618 3.410413 2.205915 1.083801 2.542981 7 C 2.605927 1.884727 2.746219 2.969567 3.309295 8 H 3.456312 2.358132 3.569864 3.949233 4.120361 9 C 2.969470 2.746232 1.884852 2.605901 3.842412 10 H 3.949196 3.570064 2.358140 3.456195 4.882938 11 H 3.361190 3.752411 1.093866 2.179515 4.296758 12 H 2.179530 1.093870 3.752413 3.361191 2.479080 13 C 2.918286 2.534456 1.522380 2.535695 3.987272 14 H 3.871163 3.282112 2.154525 3.445357 4.951330 15 H 3.459443 3.291801 2.176542 2.977972 4.449895 16 C 2.535574 1.522389 2.534502 2.918135 3.460074 17 H 3.445413 2.154573 3.282663 3.871387 4.319117 18 H 2.977332 2.176525 3.291323 3.458581 3.737134 19 O 3.435903 3.662945 2.691156 2.944117 4.038636 20 O 2.944257 2.690928 3.663251 3.436357 3.226327 21 C 3.270802 3.556401 3.556801 3.271077 3.520928 22 H 4.349486 4.545635 4.545982 4.349725 4.517474 23 H 2.907242 3.614513 3.615056 2.907644 2.909847 6 7 8 9 10 6 H 0.000000 7 C 3.842592 0.000000 8 H 4.883068 1.086473 0.000000 9 C 3.309238 1.499646 2.286946 0.000000 10 H 4.120117 2.286992 2.700512 1.086467 0.000000 11 H 2.479044 3.612943 4.423210 2.406315 2.546771 12 H 4.296772 2.406160 2.546859 3.612906 4.423410 13 C 3.460214 3.042380 3.473389 2.634889 2.810513 14 H 4.319163 3.288202 3.497006 2.712549 2.451361 15 H 3.737791 4.106884 4.538758 3.664697 3.796399 16 C 3.987097 2.634998 2.810559 3.042881 3.474215 17 H 4.951561 2.713279 2.451958 3.289562 3.498878 18 H 4.448891 3.664815 3.796767 4.107154 4.539474 19 O 3.226198 2.350344 3.235502 1.429029 2.048916 20 O 4.039294 1.429042 2.048917 2.350348 3.235447 21 C 3.521418 2.341439 3.200251 2.341454 3.200220 22 H 4.517916 3.127362 3.773219 3.127330 3.773109 23 H 2.910607 2.950185 3.919295 2.950248 3.919332 11 12 13 14 15 11 H 0.000000 12 H 4.843307 0.000000 13 C 2.209217 3.515123 0.000000 14 H 2.518836 4.183996 1.107345 0.000000 15 H 2.574075 4.210657 1.106492 1.761907 0.000000 16 C 3.515163 2.209237 1.543480 2.187252 2.182194 17 H 4.184609 2.518647 2.187259 2.305105 2.895902 18 H 4.210118 2.574352 2.182190 2.896374 2.291985 19 O 2.903089 4.435095 3.866247 4.033185 4.787668 20 O 4.435536 2.902597 4.304718 4.649223 5.314485 21 C 4.036605 4.035929 4.635228 4.982967 5.575664 22 H 4.914806 4.914184 5.608818 5.833447 6.582970 23 H 4.093949 4.093048 4.817549 5.368795 5.621334 16 17 18 19 20 16 C 0.000000 17 H 1.107335 0.000000 18 H 1.106496 1.761924 0.000000 19 O 4.304969 4.650369 5.314356 0.000000 20 O 3.866261 4.033649 4.787587 2.321870 0.000000 21 C 4.635271 4.983673 5.575363 1.448115 1.448103 22 H 5.608921 5.834274 6.582788 2.067450 2.067435 23 H 4.817420 5.369202 5.620691 2.083563 2.083571 21 22 23 21 C 0.000000 22 H 1.097755 0.000000 23 H 1.098294 1.863803 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): 1.9791184 1.1028665 1.0113729 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 383.3187175453 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000096 0.000000 0.000019 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.524167681533E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.93D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003246194 -0.005165696 0.005275297 2 6 0.046257180 -0.014144783 -0.039364931 3 6 0.046274043 0.014142400 -0.039357495 4 6 0.003246555 0.005164998 0.005280687 5 1 -0.004025483 0.001014255 0.001056517 6 1 -0.004025216 -0.001012856 0.001056389 7 6 -0.042889954 0.018548949 0.037485089 8 1 0.002614410 -0.003047793 -0.001542721 9 6 -0.042899793 -0.018544191 0.037476805 10 1 0.002616911 0.003050573 -0.001545303 11 1 0.000695474 0.000617659 -0.000376934 12 1 0.000693501 -0.000617332 -0.000375960 13 6 0.000293227 0.000081250 -0.000232358 14 1 -0.001551787 0.000173602 -0.000152547 15 1 0.001202014 -0.000564746 0.001662803 16 6 0.000304878 -0.000082951 -0.000235761 17 1 -0.001548308 -0.000173786 -0.000151723 18 1 0.001203969 0.000564941 0.001660389 19 8 -0.003061691 0.002473469 -0.002755261 20 8 -0.003060286 -0.002476016 -0.002754403 21 6 -0.005055024 -0.000001683 -0.001751681 22 1 -0.000430428 -0.000000235 -0.000281176 23 1 -0.000100384 -0.000000028 -0.000075724 ------------------------------------------------------------------- Cartesian Forces: Max 0.046274043 RMS 0.014867765 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 = 0.000006541 at pt 45 Maximum DWI gradient std dev = 0.002017461 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 1.80509 # 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 -0.627878 0.674281 1.470258 2 6 0 -0.923094 1.325614 0.185750 3 6 0 -0.923412 -1.325682 0.185474 4 6 0 -0.628102 -0.674694 1.470114 5 1 0 -0.278639 1.274983 2.301283 6 1 0 -0.279065 -1.275678 2.301025 7 6 0 0.481239 0.755252 -0.869734 8 1 0 0.361654 1.339044 -1.780918 9 6 0 0.481321 -0.755364 -0.869716 10 1 0 0.361901 -1.339262 -1.780847 11 1 0 -0.865138 -2.419346 0.183970 12 1 0 -0.864514 2.419266 0.184468 13 6 0 -2.122489 -0.771491 -0.578263 14 1 0 -2.091003 -1.151364 -1.617975 15 1 0 -3.071957 -1.148179 -0.154579 16 6 0 -2.122605 0.771913 -0.577679 17 1 0 -2.091885 1.152596 -1.617106 18 1 0 -3.071828 1.148130 -0.153016 19 8 0 1.709212 -1.160329 -0.252852 20 8 0 1.709218 1.160364 -0.253115 21 6 0 2.356862 0.000088 0.320449 22 1 0 3.402337 0.000052 -0.014715 23 1 0 2.197767 0.000196 1.407247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470153 0.000000 3 C 2.395383 2.651296 0.000000 4 C 1.348974 2.395379 1.470134 0.000000 5 H 1.083242 2.212095 3.414065 2.148070 0.000000 6 H 2.148065 3.414072 2.212067 1.083246 2.550661 7 C 2.590803 1.847028 2.723379 2.958086 3.301951 8 H 3.462836 2.349158 3.552303 3.950186 4.132607 9 C 2.957987 2.723392 1.847150 2.590778 3.841235 10 H 3.950152 3.552504 2.349176 3.462731 4.889617 11 H 3.358772 3.745409 1.095216 2.180404 4.298262 12 H 2.180418 1.095220 3.745411 3.358774 2.476598 13 C 2.918999 2.533795 1.525846 2.537403 3.984925 14 H 3.874390 3.279154 2.155477 3.450158 4.953020 15 H 3.454703 3.294402 2.182519 2.972582 4.439099 16 C 2.537280 1.525855 2.533845 2.918847 3.455679 17 H 3.450206 2.155528 3.279708 3.874607 4.319331 18 H 2.971942 2.182503 3.293935 3.453843 3.720428 19 O 3.434660 3.647098 2.673982 2.944060 4.050420 20 O 2.944199 2.673757 3.647400 3.435115 3.238774 21 C 3.268834 3.540238 3.540634 3.269108 3.534816 22 H 4.347684 4.528427 4.528769 4.347923 4.531983 23 H 2.905620 3.603965 3.604503 2.906021 2.925229 6 7 8 9 10 6 H 0.000000 7 C 3.841413 0.000000 8 H 4.889740 1.088747 0.000000 9 C 3.301895 1.510617 2.287172 0.000000 10 H 4.132379 2.287216 2.678307 1.088741 0.000000 11 H 2.476566 3.605703 4.414895 2.385799 2.555916 12 H 4.298276 2.385652 2.555995 3.605669 4.415098 13 C 3.455824 3.032375 3.474436 2.620120 2.817935 14 H 4.319391 3.288081 3.499173 2.708054 2.465476 15 H 3.721088 4.093861 4.541029 3.645752 3.804292 16 C 3.984747 2.620224 2.817972 3.032868 3.475261 17 H 4.953240 2.708766 2.466060 3.289422 3.501033 18 H 4.438095 3.645863 3.804643 4.094119 4.541744 19 O 3.238647 2.357523 3.224557 1.432562 2.045002 20 O 4.051074 1.432574 2.045003 2.357529 3.224494 21 C 3.535304 2.346225 3.192084 2.346243 3.192049 22 H 4.532423 3.135953 3.762728 3.135923 3.762610 23 H 2.925985 2.949783 3.915127 2.949851 3.915162 11 12 13 14 15 11 H 0.000000 12 H 4.838611 0.000000 13 C 2.208473 3.513572 0.000000 14 H 2.521414 4.183596 1.107381 0.000000 15 H 2.569150 4.208850 1.105845 1.761762 0.000000 16 C 3.513611 2.208491 1.543405 2.186826 2.183355 17 H 4.184203 2.521223 2.186834 2.303960 2.897083 18 H 4.208315 2.569420 2.183352 2.897548 2.296309 19 O 2.898829 4.430441 3.865102 4.037979 4.782194 20 O 4.430877 2.898346 4.303459 4.652806 5.310246 21 C 4.031572 4.030903 4.633315 4.986666 5.569223 22 H 4.909613 4.909000 5.606832 5.837207 6.576813 23 H 4.090474 4.089578 4.816883 5.373231 5.614985 16 17 18 19 20 16 C 0.000000 17 H 1.107372 0.000000 18 H 1.105849 1.761779 0.000000 19 O 4.303707 4.653940 5.310112 0.000000 20 O 3.865113 4.038430 4.782109 2.320693 0.000000 21 C 4.633355 4.987359 5.568918 1.447306 1.447294 22 H 5.606931 5.838021 6.576626 2.066366 2.066352 23 H 4.816751 5.373626 5.614339 2.083611 2.083619 21 22 23 21 C 0.000000 22 H 1.097885 0.000000 23 H 1.098381 1.863589 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): 1.9840496 1.1067718 1.0143091 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 383.5921452419 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000129 0.000000 0.000059 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) = -0.618538384521E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-09 Max=5.57D-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 0.002901025 -0.003889278 0.003974798 2 6 0.046582894 -0.014331118 -0.038183955 3 6 0.046602336 0.014329552 -0.038178409 4 6 0.002901487 0.003889063 0.003979640 5 1 -0.004162931 0.001028739 0.000958573 6 1 -0.004162716 -0.001027270 0.000958473 7 6 -0.042207187 0.016778018 0.037250722 8 1 0.002125176 -0.003039325 -0.001076077 9 6 -0.042218260 -0.016773276 0.037243431 10 1 0.002127287 0.003042117 -0.001078329 11 1 0.000888612 0.000678442 -0.000536479 12 1 0.000886592 -0.000678115 -0.000535554 13 6 0.001203095 0.000151488 -0.000321144 14 1 -0.001666143 0.000136745 -0.000120659 15 1 0.001403316 -0.000598249 0.001881057 16 6 0.001214943 -0.000153600 -0.000324672 17 1 -0.001662517 -0.000136944 -0.000119692 18 1 0.001405345 0.000598265 0.001878456 19 8 -0.004009187 0.002567384 -0.002722004 20 8 -0.004007344 -0.002570457 -0.002721368 21 6 -0.005547537 -0.000001874 -0.001824911 22 1 -0.000475758 -0.000000266 -0.000301825 23 1 -0.000122526 -0.000000040 -0.000080075 ------------------------------------------------------------------- Cartesian Forces: Max 0.046602336 RMS 0.014662773 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= -0.0010641803 Current lowest Hessian eigenvalue = 0.0005782434 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005587 at pt 67 Maximum DWI gradient std dev = 0.001685820 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.06297 # 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 -0.627018 0.673190 1.471319 2 6 0 -0.908366 1.321079 0.173880 3 6 0 -0.908677 -1.321147 0.173605 4 6 0 -0.627241 -0.673603 1.471177 5 1 0 -0.294510 1.278930 2.304798 6 1 0 -0.294936 -1.279619 2.304540 7 6 0 0.468048 0.760276 -0.858009 8 1 0 0.368722 1.327835 -1.784455 9 6 0 0.468126 -0.760387 -0.857993 10 1 0 0.368976 -1.328043 -1.784392 11 1 0 -0.861432 -2.416760 0.181669 12 1 0 -0.860815 2.416681 0.182171 13 6 0 -2.121956 -0.771433 -0.578371 14 1 0 -2.097462 -1.150941 -1.618374 15 1 0 -3.066339 -1.150476 -0.147088 16 6 0 -2.122068 0.771854 -0.577788 17 1 0 -2.098330 1.152173 -1.617502 18 1 0 -3.066201 1.150426 -0.145536 19 8 0 1.708145 -1.159712 -0.253490 20 8 0 1.708152 1.159745 -0.253753 21 6 0 2.355031 0.000087 0.319862 22 1 0 3.400457 0.000051 -0.015891 23 1 0 2.197257 0.000196 1.406940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477249 0.000000 3 C 2.395992 2.642226 0.000000 4 C 1.346794 2.395990 1.477231 0.000000 5 H 1.082668 2.217974 3.417541 2.148958 0.000000 6 H 2.148953 3.417549 2.217947 1.082671 2.558549 7 C 2.575369 1.809367 2.700356 2.946315 3.294518 8 H 3.467005 2.337964 3.533108 3.949283 4.142978 9 C 2.946214 2.700369 1.809484 2.575343 3.839749 10 H 3.949252 3.533310 2.337990 3.466911 4.894691 11 H 3.356477 3.738142 1.096661 2.180887 4.299674 12 H 2.180900 1.096665 3.738145 3.356479 2.474011 13 C 2.919419 2.533237 1.529608 2.538580 3.981986 14 H 3.877610 3.276737 2.157167 3.454667 4.954411 15 H 3.448954 3.296734 2.188030 2.965701 4.426826 16 C 2.538454 1.529617 2.533291 2.919266 3.450565 17 H 3.454706 2.157219 3.277293 3.877821 4.319059 18 H 2.965061 2.188014 3.296277 3.448096 3.701746 19 O 3.433291 3.630854 2.656356 2.943605 4.062320 20 O 2.943744 2.656137 3.631151 3.433746 3.251315 21 C 3.266732 3.523647 3.524038 3.267007 3.549011 22 H 4.345741 4.510773 4.511109 4.345979 4.546857 23 H 2.904066 3.593057 3.593590 2.904466 2.941125 6 7 8 9 10 6 H 0.000000 7 C 3.839926 0.000000 8 H 4.894808 1.091005 0.000000 9 C 3.294462 1.520663 2.286675 0.000000 10 H 4.142764 2.286717 2.655877 1.091000 0.000000 11 H 2.473982 3.597500 4.404647 2.364782 2.562149 12 H 4.299687 2.364642 2.562220 3.597470 4.404851 13 C 3.450715 3.021994 3.473477 2.605156 2.822949 14 H 4.319133 3.288275 3.500569 2.704248 2.478356 15 H 3.702409 4.080229 4.541216 3.626293 3.809683 16 C 3.981805 2.605256 2.822977 3.022480 3.474300 17 H 4.954620 2.704942 2.478927 3.289595 3.502417 18 H 4.425823 3.626397 3.810017 4.080475 4.541927 19 O 3.251190 2.364241 3.213377 1.436151 2.040924 20 O 4.062970 1.436161 2.040925 2.364249 3.213306 21 C 3.549496 2.350739 3.183785 2.350760 3.183745 22 H 4.547294 3.144221 3.752631 3.144195 3.752506 23 H 2.941877 2.949217 3.910392 2.949288 3.910426 11 12 13 14 15 11 H 0.000000 12 H 4.833441 0.000000 13 C 2.207642 3.511833 0.000000 14 H 2.523930 4.183203 1.107353 0.000000 15 H 2.563819 4.206823 1.105232 1.761648 0.000000 16 C 3.511871 2.207658 1.543287 2.186450 2.184606 17 H 4.183804 2.523737 2.186460 2.303114 2.898508 18 H 4.206292 2.564083 2.184603 2.898965 2.300903 19 O 2.893486 4.424924 3.863416 4.042973 4.775678 20 O 4.425352 2.893011 4.301692 4.656626 5.305117 21 C 4.025653 4.024991 4.630926 4.990624 5.561752 22 H 4.903438 4.902833 5.604338 5.841220 6.569655 23 H 4.086385 4.085495 4.815856 5.377942 5.607539 16 17 18 19 20 16 C 0.000000 17 H 1.107343 0.000000 18 H 1.105236 1.761664 0.000000 19 O 4.301936 4.657745 5.304977 0.000000 20 O 3.863424 4.043411 4.775589 2.319457 0.000000 21 C 4.630963 4.991303 5.561442 1.446488 1.446476 22 H 5.604435 5.842020 6.569462 2.065289 2.065276 23 H 4.815722 5.378324 5.606889 2.083662 2.083670 21 22 23 21 C 0.000000 22 H 1.098018 0.000000 23 H 1.098467 1.863367 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): 1.9893641 1.1109423 1.0174211 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 383.8981821132 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000163 0.000000 0.000096 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) = -0.710625587674E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.63D-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 0.002515852 -0.002880452 0.002720346 2 6 0.045717840 -0.014040910 -0.036195155 3 6 0.045739636 0.014040436 -0.036191891 4 6 0.002516509 0.002880712 0.002724521 5 1 -0.004227455 0.001017095 0.000835815 6 1 -0.004227300 -0.001015590 0.000835728 7 6 -0.040430236 0.014795996 0.036105267 8 1 0.001616138 -0.002950813 -0.000657873 9 6 -0.040442437 -0.014791397 0.036099332 10 1 0.001617856 0.002953538 -0.000659788 11 1 0.001062120 0.000706555 -0.000672656 12 1 0.001060059 -0.000706211 -0.000671769 13 6 0.002138942 0.000205812 -0.000356842 14 1 -0.001738944 0.000088206 -0.000076052 15 1 0.001579372 -0.000606844 0.002062107 16 6 0.002150792 -0.000208380 -0.000360546 17 1 -0.001735182 -0.000088467 -0.000074990 18 1 0.001581408 0.000606684 0.002059291 19 8 -0.004938681 0.002601394 -0.002631369 20 8 -0.004936362 -0.002604961 -0.002630937 21 6 -0.005958269 -0.000002055 -0.001860603 22 1 -0.000515551 -0.000000297 -0.000318486 23 1 -0.000146106 -0.000000051 -0.000083450 ------------------------------------------------------------------- Cartesian Forces: Max 0.045739636 RMS 0.014125435 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 = 0.000005275 at pt 29 Maximum DWI gradient std dev = 0.001487318 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 2.32085 # 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 -0.626252 0.672348 1.472025 2 6 0 -0.893404 1.316500 0.162225 3 6 0 -0.893707 -1.316568 0.161951 4 6 0 -0.626475 -0.672761 1.471884 5 1 0 -0.311266 1.282979 2.307973 6 1 0 -0.311691 -1.283663 2.307714 7 6 0 0.454983 0.764858 -0.846250 8 1 0 0.374140 1.316546 -1.786606 9 6 0 0.455058 -0.764967 -0.846235 10 1 0 0.374399 -1.316744 -1.786550 11 1 0 -0.856913 -2.414000 0.178778 12 1 0 -0.856305 2.413923 0.179283 13 6 0 -2.121085 -0.771357 -0.578486 14 1 0 -2.104437 -1.150710 -1.618598 15 1 0 -3.059820 -1.152871 -0.138596 16 6 0 -2.121194 0.771777 -0.577904 17 1 0 -2.105290 1.151940 -1.617722 18 1 0 -3.059674 1.152820 -0.137056 19 8 0 1.706802 -1.159064 -0.254131 20 8 0 1.706809 1.159096 -0.254394 21 6 0 2.352988 0.000087 0.319241 22 1 0 3.398340 0.000050 -0.017182 23 1 0 2.196626 0.000196 1.406606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483873 0.000000 3 C 2.396585 2.633069 0.000000 4 C 1.345109 2.396585 1.483856 0.000000 5 H 1.082078 2.223565 3.420862 2.150191 0.000000 6 H 2.150187 3.420872 2.223540 1.082082 2.566642 7 C 2.559693 1.771857 2.677269 2.934287 3.287051 8 H 3.469071 2.324781 3.512492 3.946686 4.151684 9 C 2.934184 2.677283 1.771968 2.559666 3.838015 10 H 3.946657 3.512695 2.324812 3.468985 4.898348 11 H 3.354286 3.730715 1.098177 2.181086 4.301029 12 H 2.181098 1.098182 3.730719 3.354289 2.471320 13 C 2.919488 2.532786 1.533610 2.539213 3.978365 14 H 3.880790 3.274914 2.159567 3.458885 4.955428 15 H 3.442060 3.298734 2.192981 2.957249 4.412891 16 C 2.539085 1.533618 2.532843 2.919334 3.444627 17 H 3.458916 2.159620 3.275470 3.880991 4.318191 18 H 2.956610 2.192963 3.298287 3.441205 3.680877 19 O 3.431738 3.614255 2.638291 2.942753 4.074376 20 O 2.942893 2.638078 3.614546 3.432193 3.264000 21 C 3.264463 3.506660 3.507043 3.264737 3.563582 22 H 4.343624 4.492694 4.493022 4.343861 4.562173 23 H 2.902535 3.581819 3.582346 2.902935 2.957620 6 7 8 9 10 6 H 0.000000 7 C 3.838191 0.000000 8 H 4.898459 1.093236 0.000000 9 C 3.286996 1.529824 2.285507 0.000000 10 H 4.151483 2.285546 2.633290 1.093232 0.000000 11 H 2.471295 3.588438 4.392630 2.343337 2.565661 12 H 4.301042 2.343205 2.565725 3.588411 4.392835 13 C 3.444781 3.011276 3.470597 2.590028 2.825652 14 H 4.318280 3.288853 3.501275 2.701177 2.490062 15 H 3.681542 4.065992 4.539387 3.606325 3.812672 16 C 3.978182 2.590125 2.825672 3.011753 3.471416 17 H 4.955624 2.701852 2.490620 3.290153 3.503108 18 H 4.411889 3.606423 3.812991 4.066224 4.540092 19 O 3.263876 2.370470 3.202048 1.439709 2.036778 20 O 4.075023 1.439717 2.036780 2.370480 3.201968 21 C 3.564064 2.354924 3.175453 2.354949 3.175408 22 H 4.562608 3.152084 3.742968 3.152061 3.742836 23 H 2.958368 2.948455 3.905232 2.948530 3.905264 11 12 13 14 15 11 H 0.000000 12 H 4.827922 0.000000 13 C 2.206775 3.509970 0.000000 14 H 2.526416 4.182920 1.107257 0.000000 15 H 2.558118 4.204585 1.104662 1.761580 0.000000 16 C 3.510007 2.206789 1.543134 2.186157 2.185927 17 H 4.183513 2.526220 2.186168 2.302651 2.900188 18 H 4.204059 2.558376 2.185925 2.900637 2.305691 19 O 2.887024 4.418551 3.861119 4.048133 4.768025 20 O 4.418973 2.886558 4.299356 4.660671 5.298995 21 C 4.018832 4.018178 4.627999 4.994817 5.553145 22 H 4.896245 4.895649 5.601267 5.845455 6.561387 23 H 4.081667 4.080783 4.814408 5.382899 5.598878 16 17 18 19 20 16 C 0.000000 17 H 1.107247 0.000000 18 H 1.104666 1.761596 0.000000 19 O 4.299596 4.661777 5.298849 0.000000 20 O 3.861125 4.048557 4.767932 2.318160 0.000000 21 C 4.628033 4.995482 5.552830 1.445663 1.445652 22 H 5.601360 5.846240 6.561189 2.064217 2.064203 23 H 4.814270 5.383267 5.598226 2.083713 2.083721 21 22 23 21 C 0.000000 22 H 1.098153 0.000000 23 H 1.098550 1.863140 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): 1.9950278 1.1153904 1.0207209 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 384.2370113184 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000198 0.000000 0.000130 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) = -0.798434293718E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.88D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.22D-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 0.002093547 -0.002097904 0.001562503 2 6 0.043666493 -0.013260336 -0.033431806 3 6 0.043690276 0.013261172 -0.033431103 4 6 0.002094488 0.002098622 0.001565887 5 1 -0.004221171 0.000981024 0.000697598 6 1 -0.004221073 -0.000979518 0.000697500 7 6 -0.037595310 0.012658420 0.034045629 8 1 0.001126231 -0.002796621 -0.000313176 9 6 -0.037608420 -0.012654057 0.034041317 10 1 0.001127572 0.002799213 -0.000314761 11 1 0.001205619 0.000698077 -0.000776371 12 1 0.001203525 -0.000697702 -0.000775508 13 6 0.003055738 0.000241340 -0.000331338 14 1 -0.001767223 0.000031474 -0.000020397 15 1 0.001722313 -0.000589682 0.002198069 16 6 0.003067389 -0.000244389 -0.000335257 17 1 -0.001763346 -0.000031836 -0.000019299 18 1 0.001724282 0.000589357 0.002195021 19 8 -0.005801790 0.002571351 -0.002489171 20 8 -0.005798964 -0.002575376 -0.002488945 21 6 -0.006280400 -0.000002237 -0.001859784 22 1 -0.000548892 -0.000000329 -0.000330780 23 1 -0.000170884 -0.000000062 -0.000085830 ------------------------------------------------------------------- Cartesian Forces: Max 0.043690276 RMS 0.013259425 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 = 0.000005382 at pt 29 Maximum DWI gradient std dev = 0.001401531 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 2.57872 # 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 -0.625587 0.671692 1.472390 2 6 0 -0.878240 1.311939 0.150804 3 6 0 -0.878535 -1.312006 0.150529 4 6 0 -0.625809 -0.672104 1.472250 5 1 0 -0.329124 1.287144 2.310797 6 1 0 -0.329549 -1.287821 2.310538 7 6 0 0.442118 0.769002 -0.834495 8 1 0 0.377972 1.305154 -1.787600 9 6 0 0.442187 -0.769109 -0.834482 10 1 0 0.378236 -1.305341 -1.787550 11 1 0 -0.851513 -2.411138 0.175303 12 1 0 -0.850914 2.411062 0.175812 13 6 0 -2.119827 -0.771266 -0.578588 14 1 0 -2.111969 -1.150718 -1.618588 15 1 0 -3.052286 -1.155322 -0.128975 16 6 0 -2.119931 0.771685 -0.578008 17 1 0 -2.112805 1.151947 -1.617707 18 1 0 -3.052133 1.155270 -0.127448 19 8 0 1.705136 -1.158384 -0.254776 20 8 0 1.705144 1.158415 -0.255039 21 6 0 2.350690 0.000086 0.318580 22 1 0 3.395935 0.000048 -0.018615 23 1 0 2.195838 0.000196 1.406240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490081 0.000000 3 C 2.397156 2.623946 0.000000 4 C 1.343796 2.397159 1.490065 0.000000 5 H 1.081479 2.228837 3.424061 2.151705 0.000000 6 H 2.151702 3.424072 2.228813 1.081483 2.574966 7 C 2.543852 1.734630 2.654240 2.922042 3.279657 8 H 3.469285 2.309875 3.490656 3.942556 4.158986 9 C 2.921936 2.654257 1.734731 2.543824 3.836128 10 H 3.942528 3.490860 2.309907 3.469207 4.900795 11 H 3.352211 3.723253 1.099742 2.181113 4.302385 12 H 2.181124 1.099747 3.723257 3.352214 2.468526 13 C 2.919142 2.532448 1.537796 2.539264 3.973942 14 H 3.883897 3.273761 2.162671 3.462806 4.955984 15 H 3.433835 3.300323 2.197241 2.947069 4.397015 16 C 2.539133 1.537803 2.532509 2.918987 3.437715 17 H 3.462826 2.162724 3.274316 3.884090 4.316589 18 H 2.946431 2.197220 3.299886 3.432984 3.657486 19 O 3.429949 3.597336 2.619776 2.941495 4.086684 20 O 2.941635 2.619571 3.597620 3.430404 3.276939 21 C 3.261987 3.489284 3.489660 3.262260 3.578667 22 H 4.341294 4.474186 4.474505 4.341531 4.578083 23 H 2.900986 3.570259 3.570778 2.901385 2.974877 6 7 8 9 10 6 H 0.000000 7 C 3.836304 0.000000 8 H 4.900902 1.095437 0.000000 9 C 3.279602 1.538111 2.283664 0.000000 10 H 4.158797 2.283701 2.610494 1.095433 0.000000 11 H 2.468505 3.578612 4.378977 2.321548 2.566683 12 H 4.302397 2.321425 2.566745 3.578589 4.379184 13 C 3.437873 3.000246 3.465866 2.574763 2.826154 14 H 4.316694 3.289907 3.501382 2.698918 2.500715 15 H 3.658152 4.051128 4.535598 3.585840 3.813379 16 C 3.973755 2.574857 2.826167 3.000713 3.466680 17 H 4.956166 2.699574 2.501260 3.291182 3.503198 18 H 4.396013 3.585932 3.813684 4.051346 4.536295 19 O 3.276817 2.376153 3.190601 1.443133 2.032648 20 O 4.087326 1.443138 2.032650 2.376166 3.190513 21 C 3.579146 2.358699 3.167146 2.358728 3.167096 22 H 4.578514 3.159428 3.733726 3.159410 3.733588 23 H 2.975622 2.947455 3.899765 2.947534 3.899795 11 12 13 14 15 11 H 0.000000 12 H 4.822200 0.000000 13 C 2.205935 3.508058 0.000000 14 H 2.528923 4.182871 1.107089 0.000000 15 H 2.552070 4.202146 1.104143 1.761580 0.000000 16 C 3.508093 2.205948 1.542950 2.185979 2.187298 17 H 4.183457 2.528725 2.185993 2.302665 2.902144 18 H 4.201624 2.552322 2.187295 2.902583 2.310593 19 O 2.879378 4.411320 3.858116 4.053434 4.759086 20 O 4.411734 2.878922 4.296366 4.664945 5.291731 21 C 4.011064 4.010419 4.624437 4.999229 5.543233 22 H 4.887969 4.887384 5.597511 5.849887 6.551841 23 H 4.076284 4.075406 4.812448 5.388078 5.588821 16 17 18 19 20 16 C 0.000000 17 H 1.107079 0.000000 18 H 1.104147 1.761596 0.000000 19 O 4.296601 4.666035 5.291579 0.000000 20 O 3.858118 4.053843 4.758989 2.316799 0.000000 21 C 4.624467 4.999878 5.542913 1.444828 1.444817 22 H 5.597600 5.850656 6.551638 2.063138 2.063125 23 H 4.812307 5.388431 5.588166 2.083763 2.083770 21 22 23 21 C 0.000000 22 H 1.098288 0.000000 23 H 1.098628 1.862912 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): 2.0010032 1.1201405 1.0242285 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 384.6094068842 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000234 0.000000 0.000164 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) = -0.879940913165E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.78D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-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 0.001627354 -0.001492075 0.000536666 2 6 0.040391276 -0.011966885 -0.029881501 3 6 0.040416437 0.011969150 -0.029883469 4 6 0.001628667 0.001493235 0.000539117 5 1 -0.004140595 0.000919989 0.000551727 6 1 -0.004140544 -0.000918525 0.000551592 7 6 -0.033693766 0.010382895 0.031024743 8 1 0.000684155 -0.002586270 -0.000056449 9 6 -0.033707369 -0.010378784 0.031022163 10 1 0.000685145 0.002588666 -0.000057719 11 1 0.001309480 0.000649919 -0.000840221 12 1 0.001307368 -0.000649505 -0.000839368 13 6 0.003910601 0.000254728 -0.000235189 14 1 -0.001746861 -0.000030041 0.000044725 15 1 0.001822592 -0.000545398 0.002279569 16 6 0.003921837 -0.000258271 -0.000239374 17 1 -0.001742907 0.000029536 0.000045794 18 1 0.001824415 0.000544926 0.002276284 19 8 -0.006545006 0.002469005 -0.002297081 20 8 -0.006541647 -0.002473440 -0.002297082 21 6 -0.006499821 -0.000002422 -0.001820346 22 1 -0.000574105 -0.000000361 -0.000337576 23 1 -0.000196706 -0.000000072 -0.000087007 ------------------------------------------------------------------- Cartesian Forces: Max 0.040416437 RMS 0.012053772 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 = 0.000005702 at pt 19 Maximum DWI gradient std dev = 0.001440264 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.83660 # 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 -0.625044 0.671176 1.472415 2 6 0 -0.862897 1.307477 0.139653 3 6 0 -0.863182 -1.307543 0.139377 4 6 0 -0.625266 -0.671587 1.472276 5 1 0 -0.348448 1.291449 2.313274 6 1 0 -0.348872 -1.292120 2.313014 7 6 0 0.429551 0.772687 -0.822806 8 1 0 0.380292 1.293570 -1.787684 9 6 0 0.429615 -0.772793 -0.822793 10 1 0 0.380561 -1.293746 -1.787640 11 1 0 -0.845112 -2.408267 0.171234 12 1 0 -0.844523 2.408194 0.171747 13 6 0 -2.118099 -0.771164 -0.578646 14 1 0 -2.120139 -1.151030 -1.618258 15 1 0 -3.043555 -1.157780 -0.118005 16 6 0 -2.118199 0.771581 -0.578067 17 1 0 -2.120957 1.152255 -1.617372 18 1 0 -3.043393 1.157725 -0.116494 19 8 0 1.703081 -1.157670 -0.255429 20 8 0 1.703091 1.157700 -0.255692 21 6 0 2.348065 0.000085 0.317867 22 1 0 3.393159 0.000047 -0.020227 23 1 0 2.194833 0.000195 1.405830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495897 0.000000 3 C 2.397713 2.615020 0.000000 4 C 1.342763 2.397717 1.495882 0.000000 5 H 1.080874 2.233729 3.427177 2.153467 0.000000 6 H 2.153464 3.427189 2.233708 1.080877 2.583569 7 C 2.527946 1.697866 2.631408 2.909633 3.272521 8 H 3.467898 2.293543 3.467792 3.937045 4.165204 9 C 2.909524 2.631428 1.697956 2.527915 3.834240 10 H 3.937019 3.467997 2.293573 3.467826 4.902263 11 H 3.350294 3.715921 1.101333 2.181077 4.303825 12 H 2.181087 1.101338 3.715925 3.350299 2.465634 13 C 2.918288 2.532238 1.542102 2.538650 3.968531 14 H 3.886901 3.273403 2.166500 3.466397 4.955960 15 H 3.423991 3.301386 2.200614 2.934876 4.378750 16 C 2.538518 1.542106 2.532302 2.918131 3.429597 17 H 3.466407 2.166551 3.273954 3.887083 4.314063 18 H 2.934242 2.200591 3.300961 3.423144 3.631032 19 O 3.427869 3.580123 2.600777 2.939802 4.099413 20 O 2.939944 2.600581 3.580399 3.428324 3.290332 21 C 3.259252 3.471500 3.471866 3.259524 3.594503 22 H 4.338703 4.455216 4.455524 4.338939 4.594841 23 H 2.899371 3.558357 3.558868 2.899770 2.993170 6 7 8 9 10 6 H 0.000000 7 C 3.834414 0.000000 8 H 4.902366 1.097604 0.000000 9 C 3.272466 1.545479 2.281074 0.000000 10 H 4.165026 2.281107 2.587316 1.097601 0.000000 11 H 2.465616 3.568101 4.363779 2.299521 2.565466 12 H 4.303837 2.299409 2.565526 3.568082 4.363987 13 C 3.429760 2.988914 3.459314 2.559386 2.824546 14 H 4.314186 3.291558 3.500990 2.697606 2.510490 15 H 3.631697 4.035581 4.529864 3.564808 3.811920 16 C 3.968341 2.559478 2.824553 2.989371 3.460122 17 H 4.956126 2.698240 2.511020 3.292807 3.502785 18 H 4.377750 3.564895 3.812211 4.035783 4.530552 19 O 3.290211 2.381191 3.179017 1.446288 2.028607 20 O 4.100051 1.446290 2.028610 2.381206 3.178921 21 C 3.594979 2.361936 3.158889 2.361969 3.158834 22 H 4.595270 3.166082 3.724845 3.166068 3.724701 23 H 2.993910 2.946147 3.894086 2.946229 3.894113 11 12 13 14 15 11 H 0.000000 12 H 4.816461 0.000000 13 C 2.205203 3.506194 0.000000 14 H 2.531525 4.183227 1.106841 0.000000 15 H 2.545688 4.199508 1.103690 1.761676 0.000000 16 C 3.506228 2.205215 1.542745 2.185963 2.188693 17 H 4.183803 2.531326 2.185978 2.303285 2.904402 18 H 4.198991 2.545935 2.188690 2.904830 2.315505 19 O 2.870422 4.403197 3.854254 4.058862 4.748625 20 O 4.403603 2.869978 4.292587 4.669465 5.283091 21 C 4.002254 4.001620 4.620084 5.003848 5.531745 22 H 4.878480 4.877907 5.592902 5.854497 6.540750 23 H 4.070158 4.069288 4.809836 5.393460 5.577069 16 17 18 19 20 16 C 0.000000 17 H 1.106831 0.000000 18 H 1.103694 1.761690 0.000000 19 O 4.292818 4.670536 5.282933 0.000000 20 O 3.854253 4.059254 4.748525 2.315369 0.000000 21 C 4.620111 5.004478 5.531422 1.443976 1.443965 22 H 5.592988 5.855248 6.540542 2.062035 2.062022 23 H 4.809691 5.393796 5.576411 2.083807 2.083814 21 22 23 21 C 0.000000 22 H 1.098421 0.000000 23 H 1.098701 1.862692 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): 2.0072468 1.1252372 1.0279784 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 385.0172080448 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 0.000004 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) = -0.953025957867E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.96D-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 0.001102583 -0.001017862 -0.000324624 2 6 0.035834233 -0.010136821 -0.025516468 3 6 0.035859795 0.010140483 -0.025520962 4 6 0.001104343 0.001019444 -0.000323244 5 1 -0.003975849 0.000830671 0.000405329 6 1 -0.003975821 -0.000829294 0.000405126 7 6 -0.028701217 0.007976014 0.026969815 8 1 0.000311674 -0.002323357 0.000104426 9 6 -0.028714601 -0.007972058 0.026968836 10 1 0.000312358 0.002325510 0.000103445 11 1 0.001363519 0.000559809 -0.000857096 12 1 0.001361414 -0.000559361 -0.000856241 13 6 0.004656012 0.000240901 -0.000054556 14 1 -0.001671567 -0.000092628 0.000117744 15 1 0.001867195 -0.000471562 0.002293610 16 6 0.004666600 -0.000244935 -0.000059060 17 1 -0.001667590 0.000091942 0.000118703 18 1 0.001868782 0.000470976 0.002290096 19 8 -0.007101711 0.002280270 -0.002052921 20 8 -0.007097807 -0.002285055 -0.002053190 21 6 -0.006590521 -0.000002614 -0.001735575 22 1 -0.000588312 -0.000000392 -0.000336655 23 1 -0.000223511 -0.000000082 -0.000086537 ------------------------------------------------------------------- Cartesian Forces: Max 0.035859795 RMS 0.010492776 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 = 0.000006141 at pt 19 Maximum DWI gradient std dev = 0.001655624 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.09446 # 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 -0.624676 0.670771 1.472081 2 6 0 -0.847389 1.303242 0.128846 3 6 0 -0.847662 -1.303306 0.128567 4 6 0 -0.624897 -0.671182 1.471942 5 1 0 -0.369842 1.295926 2.315424 6 1 0 -0.370267 -1.296589 2.315162 7 6 0 0.417443 0.775846 -0.811291 8 1 0 0.381163 1.281633 -1.787140 9 6 0 0.417501 -0.775950 -0.811278 10 1 0 0.381434 -1.281799 -1.787101 11 1 0 -0.837490 -2.405520 0.166531 12 1 0 -0.836912 2.405450 0.167049 13 6 0 -2.115762 -0.771058 -0.578603 14 1 0 -2.129100 -1.151743 -1.617466 15 1 0 -3.033325 -1.160160 -0.105310 16 6 0 -2.115857 0.771474 -0.578027 17 1 0 -2.129895 1.152964 -1.616575 18 1 0 -3.033155 1.160101 -0.103820 19 8 0 1.700527 -1.156920 -0.256096 20 8 0 1.700538 1.156948 -0.256359 21 6 0 2.344990 0.000083 0.317087 22 1 0 3.389874 0.000044 -0.022077 23 1 0 2.193503 0.000195 1.405361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501301 0.000000 3 C 2.398277 2.606548 0.000000 4 C 1.341952 2.398283 1.501287 0.000000 5 H 1.080271 2.238130 3.430257 2.155464 0.000000 6 H 2.155461 3.430269 2.238113 1.080273 2.592515 7 C 2.512139 1.661868 2.608965 2.897157 3.265983 8 H 3.465168 2.276139 3.444105 3.930300 4.170760 9 C 2.897045 2.608989 1.661942 2.512104 3.832603 10 H 3.930274 3.444314 2.276165 3.465100 4.903039 11 H 3.348629 3.708967 1.102915 2.181106 4.305477 12 H 2.181116 1.102919 3.708971 3.348635 2.462664 13 C 2.916764 2.532187 1.546433 2.537201 3.961824 14 H 3.889750 3.274040 2.171103 3.469584 4.955168 15 H 3.412047 3.301741 2.202797 2.920163 4.357344 16 C 2.537067 1.546433 2.532253 2.916606 3.419894 17 H 3.469581 2.171151 3.274585 3.889919 4.310318 18 H 2.919534 2.202770 3.301327 3.411207 3.600614 19 O 3.425437 3.562647 2.581214 2.937628 4.112857 20 O 2.937770 2.581031 3.562912 3.425891 3.304521 21 C 3.256186 3.453251 3.453606 3.256458 3.611492 22 H 4.335780 4.435708 4.436003 4.336014 4.612882 23 H 2.897630 3.546047 3.546548 2.898027 3.012951 6 7 8 9 10 6 H 0.000000 7 C 3.832778 0.000000 8 H 4.903138 1.099736 0.000000 9 C 3.265926 1.551797 2.277560 0.000000 10 H 4.170592 2.277588 2.563432 1.099733 0.000000 11 H 2.462650 3.556977 4.347074 2.277413 2.562266 12 H 4.305489 2.277315 2.562328 3.556963 4.347283 13 C 3.420061 2.977278 3.450903 2.543930 2.820871 14 H 4.310457 3.293995 3.500218 2.697468 2.519617 15 H 3.601275 4.019245 4.522127 3.543192 3.808386 16 C 3.961630 2.544021 2.820873 2.977722 3.451703 17 H 4.955317 2.698079 2.520130 3.295215 3.501989 18 H 4.356349 3.543275 3.808662 4.019431 4.522802 19 O 3.304401 2.385400 3.167232 1.448972 2.024741 20 O 4.113490 1.448972 2.024744 2.385417 3.167127 21 C 3.611964 2.364420 3.150676 2.364456 3.150616 22 H 4.613307 3.171761 3.716216 3.171751 3.716065 23 H 3.013686 2.944413 3.888280 2.944499 3.888305 11 12 13 14 15 11 H 0.000000 12 H 4.810970 0.000000 13 C 2.204693 3.504519 0.000000 14 H 2.534336 4.184240 1.106497 0.000000 15 H 2.538999 4.196663 1.103327 1.761906 0.000000 16 C 3.504551 2.204703 1.542532 2.186178 2.190072 17 H 4.184805 2.534134 2.186195 2.304708 2.907000 18 H 4.196152 2.539241 2.190070 2.907416 2.320261 19 O 2.859921 4.394102 3.849280 4.064406 4.736255 20 O 4.394497 2.859490 4.287796 4.674269 5.272691 21 C 3.992214 3.991591 4.614675 5.008661 5.518230 22 H 4.867537 4.866977 5.587158 5.859262 6.527671 23 H 4.063137 4.062276 4.806319 5.399013 5.563118 16 17 18 19 20 16 C 0.000000 17 H 1.106487 0.000000 18 H 1.103332 1.761919 0.000000 19 O 4.288021 4.675318 5.272525 0.000000 20 O 3.849277 4.064778 4.736151 2.313868 0.000000 21 C 4.614697 5.009269 5.517903 1.443097 1.443085 22 H 5.587240 5.859991 6.527459 2.060879 2.060866 23 H 4.806171 5.399328 5.562461 2.083837 2.083844 21 22 23 21 C 0.000000 22 H 1.098551 0.000000 23 H 1.098766 1.862493 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): 2.0136988 1.1307601 1.0320298 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 385.4638868891 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000319 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000005 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) = -0.101548344163 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.65D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.33D-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 0.000496309 -0.000638029 -0.000981291 2 6 0.029954072 -0.007763479 -0.020332020 3 6 0.029978537 0.007768281 -0.020338536 4 6 0.000498576 0.000640004 -0.000981109 5 1 -0.003708029 0.000705936 0.000265402 6 1 -0.003707993 -0.000704700 0.000265100 7 6 -0.022625455 0.005464663 0.021808747 8 1 0.000026679 -0.002004173 0.000166213 9 6 -0.022637498 -0.005460593 0.021808884 10 1 0.000027122 0.002006053 0.000165474 11 1 0.001355328 0.000427191 -0.000818753 12 1 0.001353271 -0.000426728 -0.000817896 13 6 0.005229144 0.000191847 0.000231916 14 1 -0.001531344 -0.000151362 0.000196764 15 1 0.001836919 -0.000364426 0.002220226 16 6 0.005238838 -0.000196362 0.000227008 17 1 -0.001527428 0.000150456 0.000197513 18 1 0.001838172 0.000363778 0.002216523 19 8 -0.007377797 0.001982208 -0.001750229 20 8 -0.007373364 -0.001987247 -0.001750826 21 6 -0.006506318 -0.000002805 -0.001591655 22 1 -0.000586556 -0.000000420 -0.000323927 23 1 -0.000251184 -0.000000092 -0.000083527 ------------------------------------------------------------------- Cartesian Forces: Max 0.029978537 RMS 0.008571172 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 = 0.000006562 at pt 19 Maximum DWI gradient std dev = 0.002175204 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.35228 # 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 -0.624608 0.670462 1.471341 2 6 0 -0.831738 1.299467 0.118538 3 6 0 -0.831997 -1.299528 0.118255 4 6 0 -0.624828 -0.670871 1.471202 5 1 0 -0.394374 1.300590 2.317305 6 1 0 -0.394798 -1.301245 2.317042 7 6 0 0.406093 0.778335 -0.800198 8 1 0 0.380614 1.269105 -1.786355 9 6 0 0.406145 -0.778437 -0.800186 10 1 0 0.380889 -1.269258 -1.786321 11 1 0 -0.828234 -2.403125 0.161118 12 1 0 -0.827671 2.403058 0.161642 13 6 0 -2.112551 -0.770966 -0.578338 14 1 0 -2.139100 -1.153034 -1.615946 15 1 0 -3.021095 -1.162284 -0.090232 16 6 0 -2.112641 0.771379 -0.577765 17 1 0 -2.139869 1.154247 -1.615050 18 1 0 -3.020917 1.162221 -0.088768 19 8 0 1.697282 -1.156142 -0.256785 20 8 0 1.697295 1.156168 -0.257049 21 6 0 2.341244 0.000082 0.316216 22 1 0 3.385838 0.000041 -0.024250 23 1 0 2.191631 0.000194 1.404806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506196 0.000000 3 C 2.398898 2.598996 0.000000 4 C 1.341333 2.398905 1.506185 0.000000 5 H 1.079688 2.241844 3.433359 2.157698 0.000000 6 H 2.157696 3.433372 2.241831 1.079690 2.601836 7 C 2.496773 1.627232 2.587265 2.884832 3.260725 8 H 3.461420 2.258171 3.419919 3.922511 4.176317 9 C 2.884717 2.587294 1.627288 2.496733 3.831701 10 H 3.922486 3.420132 2.258189 3.461356 4.903560 11 H 3.347400 3.702839 1.104435 2.181375 4.307538 12 H 2.181384 1.104440 3.702843 3.347407 2.459688 13 C 2.914253 2.532353 1.550625 2.534552 3.953256 14 H 3.892321 3.276033 2.176564 3.472172 4.953262 15 H 3.397148 3.301073 2.203282 2.902009 4.331472 16 C 2.534415 1.550622 2.532420 2.914093 3.407923 17 H 3.472156 2.176608 3.276567 3.892474 4.304833 18 H 2.901389 2.203251 3.300672 3.396318 3.564697 19 O 3.422583 3.544972 2.560950 2.934897 4.127530 20 O 2.935043 2.560783 3.545224 3.423036 3.320126 21 C 3.252692 3.434428 3.434769 3.252961 3.630329 22 H 4.332428 4.415523 4.415803 4.332660 4.632959 23 H 2.895668 3.533180 3.533669 2.896063 3.034981 6 7 8 9 10 6 H 0.000000 7 C 3.831875 0.000000 8 H 4.903655 1.101821 0.000000 9 C 3.260666 1.556772 2.272797 0.000000 10 H 4.176158 2.272820 2.538363 1.101819 0.000000 11 H 2.459677 3.545333 4.328884 2.255529 2.557372 12 H 4.307551 2.255445 2.557439 3.545324 4.329097 13 C 3.408093 2.965321 3.440504 2.528459 2.815095 14 H 4.304991 3.297520 3.499251 2.698900 2.528415 15 H 3.565349 4.001959 4.512218 3.520986 3.802848 16 C 3.953057 2.528547 2.815092 2.965752 3.441294 17 H 4.953389 2.699484 2.528907 3.298705 3.500990 18 H 4.330483 3.521065 3.803109 4.002126 4.512877 19 O 3.320006 2.388444 3.155157 1.450855 2.021179 20 O 4.128156 1.450851 2.021183 2.388464 3.155042 21 C 3.630797 2.365770 3.142498 2.365809 3.142432 22 H 4.633379 3.175958 3.707681 3.175952 3.707523 23 H 3.035710 2.942056 3.882451 2.942145 3.882472 11 12 13 14 15 11 H 0.000000 12 H 4.806183 0.000000 13 C 2.204588 3.503273 0.000000 14 H 2.537529 4.186341 1.106033 0.000000 15 H 2.532094 4.193592 1.103099 1.762328 0.000000 16 C 3.503303 2.204597 1.542346 2.186752 2.191353 17 H 4.186891 2.537326 2.186771 2.307281 2.909974 18 H 4.193089 2.532333 2.191351 2.910373 2.324505 19 O 2.847427 4.383876 3.842731 4.070031 4.721319 20 O 4.384259 2.847013 4.281589 4.679416 5.259871 21 C 3.980585 3.979976 4.607715 5.013623 5.501906 22 H 4.854686 4.854142 5.579762 5.864129 6.511846 23 H 4.054909 4.054059 4.801410 5.404638 5.546080 16 17 18 19 20 16 C 0.000000 17 H 1.106024 0.000000 18 H 1.103104 1.762341 0.000000 19 O 4.281808 4.680438 5.259699 0.000000 20 O 3.842725 4.070380 4.721215 2.312310 0.000000 21 C 4.607733 5.014206 5.501577 1.442176 1.442165 22 H 5.579840 5.864833 6.511630 2.059625 2.059612 23 H 4.801258 5.404929 5.545424 2.083838 2.083844 21 22 23 21 C 0.000000 22 H 1.098677 0.000000 23 H 1.098823 1.862346 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): 2.0202413 1.1368501 1.0364840 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 385.9549596981 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000378 0.000000 0.000283 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) = -0.106516789545 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.68D-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 -0.000222103 -0.000323893 -0.001372399 2 6 0.022812750 -0.004905264 -0.014424847 3 6 0.022833998 0.004910630 -0.014432419 4 6 -0.000219310 0.000326208 -0.001373497 5 1 -0.003303716 0.000533288 0.000138765 6 1 -0.003303623 -0.000532257 0.000138348 7 6 -0.015613765 0.002953160 0.015533525 8 1 -0.000153622 -0.001615661 0.000131414 9 6 -0.015622921 -0.002948506 0.015533842 10 1 -0.000153335 0.001617258 0.000130849 11 1 0.001267855 0.000256401 -0.000714415 12 1 0.001265916 -0.000255962 -0.000713575 13 6 0.005529879 0.000096036 0.000655036 14 1 -0.001310156 -0.000197831 0.000278545 15 1 0.001702152 -0.000219820 0.002026689 16 6 0.005538423 -0.000101016 0.000649578 17 1 -0.001306427 0.000196671 0.000278958 18 1 0.001702971 0.000219200 0.002022882 19 8 -0.007223191 0.001539013 -0.001377713 20 8 -0.007218270 -0.001544146 -0.001378700 21 6 -0.006164512 -0.000002966 -0.001362901 22 1 -0.000559952 -0.000000437 -0.000291645 23 1 -0.000279041 -0.000000106 -0.000076319 ------------------------------------------------------------------- Cartesian Forces: Max 0.022833998 RMS 0.006328515 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 = 0.000006693 at pt 19 Maximum DWI gradient std dev = 0.003330211 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.60998 # 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 -0.625185 0.670255 1.470098 2 6 0 -0.816030 1.296657 0.109110 3 6 0 -0.816273 -1.296714 0.108820 4 6 0 -0.625402 -0.670662 1.469957 5 1 0 -0.423970 1.305330 2.319104 6 1 0 -0.424393 -1.305976 2.318836 7 6 0 0.396159 0.779860 -0.790209 8 1 0 0.378668 1.255755 -1.786014 9 6 0 0.396204 -0.779957 -0.790197 10 1 0 0.378945 -1.255894 -1.785986 11 1 0 -0.816554 -2.401546 0.154919 12 1 0 -0.816009 2.401483 0.155451 13 6 0 -2.107934 -0.770938 -0.577530 14 1 0 -2.150486 -1.155226 -1.613117 15 1 0 -3.006062 -1.163696 -0.071633 16 6 0 -2.108018 0.771346 -0.576962 17 1 0 -2.151219 1.156427 -1.612219 18 1 0 -3.005877 1.163627 -0.070207 19 8 0 1.693003 -1.155385 -0.257496 20 8 0 1.693019 1.155408 -0.257760 21 6 0 2.336405 0.000079 0.315232 22 1 0 3.380603 0.000037 -0.026831 23 1 0 2.188714 0.000193 1.404131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510328 0.000000 3 C 2.399699 2.593371 0.000000 4 C 1.340917 2.399706 1.510320 0.000000 5 H 1.079175 2.244518 3.436552 2.160132 0.000000 6 H 2.160130 3.436564 2.244510 1.079177 2.611306 7 C 2.482770 1.595386 2.567178 2.873318 3.258307 8 H 3.457282 2.240640 3.396083 3.914153 4.183143 9 C 2.873201 2.567215 1.595422 2.482725 3.832605 10 H 3.914129 3.396302 2.240648 3.457221 4.904723 11 H 3.346981 3.698487 1.105794 2.182160 4.310307 12 H 2.182169 1.105797 3.698490 3.346989 2.456958 13 C 2.910045 2.532872 1.554318 2.529854 3.941714 14 H 3.894244 3.280026 2.182936 3.473619 4.949501 15 H 3.377704 3.298825 2.201234 2.878736 4.298710 16 C 2.529717 1.554310 2.532938 2.909883 3.392396 17 H 3.473589 2.182972 3.280542 3.894378 4.296610 18 H 2.878133 2.201200 3.298438 3.376890 3.520672 19 O 3.419290 3.527344 2.539809 2.931562 4.144341 20 O 2.931713 2.539660 3.527581 3.419740 3.338316 21 C 3.248672 3.414886 3.415210 3.248936 3.652240 22 H 4.328548 4.394477 4.394739 4.328775 4.656391 23 H 2.893330 3.519429 3.519906 2.893722 3.060502 6 7 8 9 10 6 H 0.000000 7 C 3.832777 0.000000 8 H 4.904811 1.103816 0.000000 9 C 3.258245 1.559817 2.266293 0.000000 10 H 4.182992 2.266310 2.511649 1.103816 0.000000 11 H 2.456949 3.533452 4.309481 2.234631 2.551244 12 H 4.310319 2.234566 2.551319 3.533450 4.309698 13 C 3.392567 2.953081 3.427989 2.513169 2.807154 14 H 4.296787 3.302595 3.498477 2.702528 2.537328 15 H 3.521306 3.983575 4.499916 3.498429 3.795494 16 C 3.941511 2.513255 2.807145 2.953496 3.428764 17 H 4.949601 2.703079 2.537794 3.303736 3.500173 18 H 4.297735 3.498504 3.795738 3.983725 4.500555 19 O 3.338193 2.389720 3.142840 1.451345 2.018200 20 O 4.144960 1.451339 2.018205 2.389740 3.142713 21 C 3.652700 2.365294 3.134437 2.365335 3.134364 22 H 4.656804 3.177700 3.699077 3.177696 3.698911 23 H 3.061224 2.938752 3.876819 2.938843 3.876837 11 12 13 14 15 11 H 0.000000 12 H 4.803029 0.000000 13 C 2.205227 3.502939 0.000000 14 H 2.541386 4.190327 1.105409 0.000000 15 H 2.525380 4.190275 1.103097 1.763025 0.000000 16 C 3.502966 2.205235 1.542284 2.187945 2.192311 17 H 4.190856 2.541182 2.187964 2.311653 2.913268 18 H 4.189782 2.525615 2.192309 2.913648 2.327324 19 O 2.832116 4.372296 3.833712 4.075551 4.702746 20 O 4.372663 2.831725 4.273208 4.684928 5.243496 21 C 3.966693 3.966104 4.598222 5.018511 5.481423 22 H 4.839087 4.838566 5.569714 5.868891 6.491977 23 H 4.044813 4.043977 4.794039 5.409938 5.524329 16 17 18 19 20 16 C 0.000000 17 H 1.105400 0.000000 18 H 1.103103 1.763035 0.000000 19 O 4.273419 4.685914 5.243317 0.000000 20 O 3.833703 4.075871 4.702645 2.310794 0.000000 21 C 4.598235 5.019062 5.481094 1.441209 1.441198 22 H 5.569786 5.869561 6.491760 2.058203 2.058191 23 H 4.793882 5.410199 5.523678 2.083769 2.083775 21 22 23 21 C 0.000000 22 H 1.098797 0.000000 23 H 1.098869 1.862324 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): 2.0265373 1.1437436 1.0415031 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 386.4955014299 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000464 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.110048016700 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=9.30D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.10D-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 -0.001073735 -0.000059419 -0.001396318 2 6 0.014822291 -0.001827945 -0.008202366 3 6 0.014837780 0.001832922 -0.008209555 4 6 -0.001070473 0.000061941 -0.001398637 5 1 -0.002707371 0.000295549 0.000029337 6 1 -0.002707147 -0.000294789 0.000028822 7 6 -0.008241486 0.000753072 0.008408346 8 1 -0.000210226 -0.001135268 0.000016555 9 6 -0.008246174 -0.000747264 0.008407490 10 1 -0.000209994 0.001136617 0.000016067 11 1 0.001077118 0.000066902 -0.000531459 12 1 0.001075415 -0.000066550 -0.000530687 13 6 0.005369212 -0.000056309 0.001241990 14 1 -0.000984734 -0.000214122 0.000354705 15 1 0.001418939 -0.000040709 0.001660076 16 6 0.005376369 0.000050897 0.001235730 17 1 -0.000981385 0.000212698 0.000354597 18 1 0.001419226 0.000040281 0.001656361 19 8 -0.006378121 0.000906370 -0.000924178 20 8 -0.006372818 -0.000911296 -0.000925576 21 6 -0.005416861 -0.000003020 -0.001005043 22 1 -0.000491983 -0.000000430 -0.000224481 23 1 -0.000303843 -0.000000127 -0.000061776 ------------------------------------------------------------------- Cartesian Forces: Max 0.014837780 RMS 0.003945806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005911 at pt 28 Maximum DWI gradient std dev = 0.006056927 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25723 NET REACTION COORDINATE UP TO THIS POINT = 3.86721 # 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 -0.627439 0.670192 1.468275 2 6 0 -0.800740 1.295967 0.101572 3 6 0 -0.800967 -1.296017 0.101274 4 6 0 -0.627651 -0.670596 1.468130 5 1 0 -0.461350 1.309363 2.321387 6 1 0 -0.461768 -1.310000 2.321110 7 6 0 0.389198 0.779998 -0.783485 8 1 0 0.375667 1.242266 -1.787624 9 6 0 0.389240 -0.780086 -0.783475 10 1 0 0.375948 -1.242384 -1.787604 11 1 0 -0.801218 -2.401790 0.148280 12 1 0 -0.800698 2.401732 0.148823 13 6 0 -2.100924 -0.771119 -0.575234 14 1 0 -2.163109 -1.158771 -1.607702 15 1 0 -2.987595 -1.163185 -0.048240 16 6 0 -2.100999 0.771520 -0.574675 17 1 0 -2.163792 1.159945 -1.606808 18 1 0 -2.987406 1.163110 -0.046873 19 8 0 1.687264 -1.154891 -0.258178 20 8 0 1.687286 1.154909 -0.258444 21 6 0 2.329757 0.000075 0.314220 22 1 0 3.373509 0.000030 -0.029521 23 1 0 2.183479 0.000191 1.403342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513111 0.000000 3 C 2.400997 2.591984 0.000000 4 C 1.340789 2.401003 1.513105 0.000000 5 H 1.078853 2.245650 3.439804 2.162393 0.000000 6 H 2.162391 3.439813 2.245645 1.078855 2.619363 7 C 2.473061 1.570192 2.551299 2.864957 3.262497 8 H 3.454615 2.226180 3.375690 3.907124 4.193932 9 C 2.864842 2.551344 1.570209 2.473010 3.837899 10 H 3.907107 3.375916 2.226177 3.454556 4.908797 11 H 3.348083 3.698052 1.106771 2.183841 4.313996 12 H 2.183850 1.106774 3.698055 3.348091 2.455293 13 C 2.902493 2.534046 1.556621 2.521106 3.925178 14 H 3.894229 3.286853 2.189718 3.472275 4.942207 15 H 3.351333 3.294269 2.195756 2.848045 4.255648 16 C 2.520971 1.556607 2.534108 2.902328 3.371187 17 H 3.472229 2.189742 3.287337 3.894336 4.283848 18 H 2.847471 2.195722 3.293899 3.350546 3.465690 19 O 3.416053 3.510882 2.518018 2.928056 4.164522 20 O 2.928218 2.517893 3.511102 3.416498 3.360955 21 C 3.244365 3.394785 3.395089 3.244621 3.678754 22 H 4.324361 4.372756 4.372997 4.324579 4.684791 23 H 2.890394 3.504170 3.504633 2.890779 3.090608 6 7 8 9 10 6 H 0.000000 7 C 3.838065 0.000000 8 H 4.908874 1.105517 0.000000 9 C 3.262433 1.560084 2.257965 0.000000 10 H 4.193789 2.257977 2.484650 1.105519 0.000000 11 H 2.455284 3.522648 4.290911 2.217043 2.545110 12 H 4.314007 2.216996 2.545195 3.522654 4.291133 13 C 3.371354 2.941095 3.414251 2.498872 2.797647 14 H 4.284039 3.309445 3.498961 2.708733 2.546795 15 H 3.466292 3.964755 4.485887 3.477118 3.787491 16 C 3.924968 2.498950 2.797627 2.941490 3.415007 17 H 4.942272 2.709239 2.547218 3.310524 3.500593 18 H 4.254699 3.477187 3.787709 3.964887 4.486502 19 O 3.360822 2.388455 3.131429 1.449580 2.016519 20 O 4.165129 1.449572 2.016524 2.388470 3.131286 21 C 3.679200 2.361992 3.127180 2.362032 3.127098 22 H 4.685188 3.175363 3.690682 3.175357 3.690505 23 H 3.091314 2.934239 3.872105 2.934331 3.872118 11 12 13 14 15 11 H 0.000000 12 H 4.803522 0.000000 13 C 2.207214 3.504544 0.000000 14 H 2.546236 4.197466 1.104596 0.000000 15 H 2.520518 4.186883 1.103460 1.764007 0.000000 16 C 3.504567 2.207220 1.542640 2.190211 2.192321 17 H 4.197963 2.546036 2.190230 2.318716 2.916285 18 H 4.186409 2.520749 2.192318 2.916639 2.326296 19 O 2.812918 4.359491 3.820756 4.080025 4.679579 20 O 4.359837 2.812561 4.261511 4.690325 5.222285 21 C 3.949619 3.949057 4.584408 5.022206 5.455161 22 H 4.819616 4.819127 5.555348 5.872616 6.466612 23 H 4.031514 4.030698 4.781818 5.413169 5.495502 16 17 18 19 20 16 C 0.000000 17 H 1.104588 0.000000 18 H 1.103466 1.764014 0.000000 19 O 4.261709 4.691258 5.222099 0.000000 20 O 3.820745 4.080308 4.679485 2.309799 0.000000 21 C 4.584415 5.022711 5.454838 1.440272 1.440262 22 H 5.555414 5.873240 6.466398 2.056587 2.056575 23 H 4.781658 5.413390 5.494867 2.083529 2.083534 21 22 23 21 C 0.000000 22 H 1.098898 0.000000 23 H 1.098901 1.862598 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): 2.0313986 1.1516288 1.0471787 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 387.0640233969 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000580 0.000000 0.000476 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) = -0.112171257355 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.17D-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 -0.001930353 0.000134371 -0.000933081 2 6 0.007443747 0.000591730 -0.002935208 3 6 0.007452052 -0.000588254 -0.002940624 4 6 -0.001926848 -0.000132016 -0.000936120 5 1 -0.001868702 0.000003724 -0.000069955 6 1 -0.001868263 -0.000003295 -0.000070464 7 6 -0.002231376 -0.000410895 0.001724909 8 1 -0.000134950 -0.000565342 -0.000118641 9 6 -0.002231721 0.000417858 0.001721894 10 1 -0.000134707 0.000566543 -0.000119137 11 1 0.000766483 -0.000076545 -0.000277322 12 1 0.000765171 0.000076764 -0.000276714 13 6 0.004393594 -0.000230611 0.001889291 14 1 -0.000551373 -0.000162776 0.000394641 15 1 0.000954414 0.000121807 0.001076248 16 6 0.004399282 0.000224922 0.001881923 17 1 -0.000548659 0.000161194 0.000393779 18 1 0.000954127 -0.000121782 0.001073032 19 8 -0.004484597 0.000127357 -0.000436187 20 8 -0.004479059 -0.000131447 -0.000437780 21 6 -0.004067171 -0.000002779 -0.000471792 22 1 -0.000358034 -0.000000377 -0.000097604 23 1 -0.000313059 -0.000000152 -0.000035087 ------------------------------------------------------------------- Cartesian Forces: Max 0.007452052 RMS 0.001985430 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 = 0.000003542 at pt 33 Maximum DWI gradient std dev = 0.012533992 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25526 NET REACTION COORDINATE UP TO THIS POINT = 4.12247 # 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 -0.633326 0.670295 1.466388 2 6 0 -0.787347 1.298460 0.097449 3 6 0 -0.787558 -1.298503 0.097139 4 6 0 -0.633529 -0.670694 1.466235 5 1 0 -0.504076 1.310548 2.324899 6 1 0 -0.504478 -1.311177 2.324606 7 6 0 0.387127 0.779210 -0.784331 8 1 0 0.373582 1.233303 -1.793122 9 6 0 0.387169 -0.779279 -0.784331 10 1 0 0.373870 -1.233385 -1.793121 11 1 0 -0.782801 -2.404652 0.143322 12 1 0 -0.782315 2.404599 0.143881 13 6 0 -2.091499 -0.771730 -0.569664 14 1 0 -2.173675 -1.162760 -1.598551 15 1 0 -2.968756 -1.159709 -0.023063 16 6 0 -2.091561 0.772117 -0.569127 17 1 0 -2.174284 1.163882 -1.597683 18 1 0 -2.968568 1.159637 -0.021792 19 8 0 1.680979 -1.155241 -0.258762 20 8 0 1.681013 1.155253 -0.259030 21 6 0 2.321296 0.000068 0.313867 22 1 0 3.365177 0.000020 -0.029637 23 1 0 2.173725 0.000186 1.402855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514036 0.000000 3 C 2.403080 2.596963 0.000000 4 C 1.340989 2.403082 1.514033 0.000000 5 H 1.078736 2.245423 3.442445 2.163188 0.000000 6 H 2.163186 3.442448 2.245419 1.078737 2.621725 7 C 2.473645 1.557738 2.544359 2.865136 3.277786 8 H 3.457636 2.219518 3.366211 3.906774 4.211217 9 C 2.865032 2.544410 1.557744 2.473593 3.850845 10 H 3.906768 3.366440 2.219513 3.457582 4.919398 11 H 3.350843 3.703399 1.107123 2.186091 4.317370 12 H 2.186099 1.107125 3.703401 3.350848 2.455851 13 C 2.889846 2.536048 1.556399 2.506147 3.903113 14 H 3.889294 3.294832 2.194336 3.465125 4.929328 15 H 3.319881 3.288717 2.188912 2.812549 4.205918 16 C 2.506020 1.556385 2.536100 2.889682 3.344459 17 H 3.465070 2.194351 3.295265 3.889369 4.265883 18 H 2.812025 2.188884 3.288374 3.319148 3.406385 19 O 3.415367 3.498596 2.498173 2.927003 4.186871 20 O 2.927186 2.498077 3.498802 3.415805 3.387539 21 C 3.241497 3.375844 3.376127 3.241738 3.707336 22 H 4.321503 4.352649 4.352866 4.321706 4.715129 23 H 2.886628 3.486768 3.487218 2.887000 3.120550 6 7 8 9 10 6 H 0.000000 7 C 3.850996 0.000000 8 H 4.919457 1.106365 0.000000 9 C 3.277719 1.558489 2.251295 0.000000 10 H 4.211083 2.251304 2.466688 1.106366 0.000000 11 H 2.455841 3.516568 4.280392 2.207081 2.541568 12 H 4.317377 2.207049 2.541656 3.516582 4.280615 13 C 3.344614 2.931737 3.404943 2.487958 2.790702 14 H 4.266077 3.315404 3.502498 2.714394 2.555940 15 H 3.406929 3.949795 4.475583 3.462151 3.783078 16 C 3.902902 2.488023 2.790661 2.932106 3.405664 17 H 4.929353 2.714837 2.556294 3.316392 3.504023 18 H 4.205027 3.462207 3.783253 3.949916 4.476165 19 O 3.387378 2.385871 3.125491 1.446207 2.017151 20 O 4.187460 1.446199 2.017152 2.385873 3.125324 21 C 3.707754 2.356716 3.123117 2.356750 3.123023 22 H 4.715499 3.169461 3.685173 3.169448 3.684980 23 H 3.121228 2.929607 3.869801 2.929698 3.869811 11 12 13 14 15 11 H 0.000000 12 H 4.809251 0.000000 13 C 2.210763 3.508871 0.000000 14 H 2.551656 4.206899 1.103751 0.000000 15 H 2.521104 4.184816 1.104028 1.764745 0.000000 16 C 3.508889 2.210769 1.543848 2.193218 2.190801 17 H 4.207346 2.551470 2.193233 2.326642 2.917137 18 H 4.184376 2.521324 2.190798 2.917456 2.319347 19 O 2.791579 4.347690 3.804647 4.080864 4.655708 20 O 4.348010 2.791270 4.247541 4.693199 5.199527 21 C 3.930291 3.929767 4.566078 5.021382 5.426164 22 H 4.797717 4.797270 5.537377 5.873025 6.439233 23 H 4.013816 4.013028 4.762229 5.409322 5.461109 16 17 18 19 20 16 C 0.000000 17 H 1.103744 0.000000 18 H 1.104033 1.764749 0.000000 19 O 4.247717 4.694049 5.199337 0.000000 20 O 3.804638 4.081100 4.655631 2.310495 0.000000 21 C 4.566076 5.021825 5.425858 1.439670 1.439662 22 H 5.537434 5.873582 6.439029 2.055151 2.055139 23 H 4.762065 5.409492 5.460506 2.082974 2.082981 21 22 23 21 C 0.000000 22 H 1.098946 0.000000 23 H 1.098942 1.863221 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): 2.0322418 1.1594020 1.0526385 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 387.5245093714 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000621 0.000000 0.000614 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) = -0.113280958739 A.U. after 10 cycles NFock= 9 Conv=0.80D-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=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-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 -0.002084693 0.000169392 -0.000244557 2 6 0.003195067 0.000958534 -0.000587065 3 6 0.003198802 -0.000956889 -0.000590455 4 6 -0.002081249 -0.000167925 -0.000247088 5 1 -0.000986910 -0.000160094 -0.000141198 6 1 -0.000986302 0.000160191 -0.000141471 7 6 0.000044349 -0.000198724 -0.001407842 8 1 -0.000016901 -0.000112936 -0.000150781 9 6 0.000044566 0.000205261 -0.001411712 10 1 -0.000016765 0.000114011 -0.000151244 11 1 0.000421539 -0.000071451 -0.000071074 12 1 0.000420659 0.000071588 -0.000070694 13 6 0.002519367 -0.000251696 0.001960842 14 1 -0.000177421 -0.000044868 0.000316152 15 1 0.000451454 0.000117460 0.000481532 16 6 0.002523875 0.000246504 0.001952779 17 1 -0.000175431 0.000043475 0.000314594 18 1 0.000450791 -0.000116919 0.000479198 19 8 -0.001958093 -0.000289771 -0.000239627 20 8 -0.001952513 0.000287411 -0.000240447 21 6 -0.002369597 -0.000002114 0.000122308 22 1 -0.000180112 -0.000000289 0.000068461 23 1 -0.000284482 -0.000000151 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.003198802 RMS 0.001033539 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 = 0.000000570 at pt 24 Maximum DWI gradient std dev = 0.022151709 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25320 NET REACTION COORDINATE UP TO THIS POINT = 4.37567 # 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 -0.642603 0.670407 1.465441 2 6 0 -0.776011 1.301477 0.095488 3 6 0 -0.776206 -1.301515 0.095165 4 6 0 -0.642787 -0.670802 1.465280 5 1 0 -0.544127 1.309581 2.328641 6 1 0 -0.544492 -1.310208 2.328330 7 6 0 0.388255 0.778952 -0.791588 8 1 0 0.374039 1.231806 -1.800945 9 6 0 0.388294 -0.778990 -0.791606 10 1 0 0.374327 -1.231828 -1.800974 11 1 0 -0.764802 -2.407653 0.141018 12 1 0 -0.764363 2.407603 0.141597 13 6 0 -2.082987 -0.772534 -0.560957 14 1 0 -2.179950 -1.164479 -1.587590 15 1 0 -2.954262 -1.156707 -0.001643 16 6 0 -2.083028 0.772899 -0.560466 17 1 0 -2.180446 1.165512 -1.586793 18 1 0 -2.954083 1.156663 -0.000520 19 8 0 1.677148 -1.156002 -0.260389 20 8 0 1.677203 1.156008 -0.260657 21 6 0 2.312276 0.000059 0.316004 22 1 0 3.358398 0.000003 -0.020576 23 1 0 2.156586 0.000176 1.403967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514206 0.000000 3 C 2.404991 2.602992 0.000000 4 C 1.341209 2.404987 1.514204 0.000000 5 H 1.078589 2.245175 3.443849 2.162647 0.000000 6 H 2.162645 3.443847 2.245170 1.078590 2.619789 7 C 2.483673 1.554172 2.543746 2.873723 3.299505 8 H 3.466700 2.218992 3.366900 3.914343 4.231142 9 C 2.873632 2.543793 1.554173 2.483619 3.868783 10 H 3.914347 3.367117 2.218992 3.466653 4.935184 11 H 3.353130 3.709427 1.107147 2.187512 4.318822 12 H 2.187519 1.107148 3.709427 3.353132 2.457096 13 C 2.874557 2.537839 1.554990 2.488004 3.879829 14 H 3.879593 3.299202 2.195664 3.453491 4.912612 15 H 3.291573 3.285861 2.185011 2.780447 4.161917 16 C 2.487896 1.554980 2.537879 2.874406 3.317104 17 H 3.453437 2.195676 3.299561 3.879639 4.246048 18 H 2.780005 2.184991 3.285566 3.290940 3.355036 19 O 3.419869 3.490536 2.483251 2.931800 4.209067 20 O 2.932017 2.483195 3.490737 3.420299 3.415019 21 C 3.240661 3.358546 3.358806 3.240877 3.731568 22 H 4.320382 4.335971 4.336161 4.320559 4.739570 23 H 2.878967 3.464914 3.465347 2.879316 3.140608 6 7 8 9 10 6 H 0.000000 7 C 3.868913 0.000000 8 H 4.935225 1.106382 0.000000 9 C 3.299436 1.557942 2.249949 0.000000 10 H 4.231019 2.249954 2.463634 1.106382 0.000000 11 H 2.457083 3.514790 4.279468 2.202717 2.539983 12 H 4.318826 2.202695 2.540064 3.514806 4.279679 13 C 3.317233 2.927001 3.404692 2.482029 2.790516 14 H 4.246220 3.317562 3.508641 2.716260 2.564059 15 H 3.355492 3.942488 4.474380 3.455343 3.784540 16 C 3.879635 2.482074 2.790442 2.927323 3.405346 17 H 4.912609 2.716617 2.564304 3.318409 3.509983 18 H 4.161144 3.455383 3.784650 3.942595 4.474912 19 O 3.414810 2.384840 3.126185 1.444117 2.019033 20 O 4.209631 1.444107 2.019027 2.384829 3.125992 21 C 3.731940 2.352719 3.123369 2.352747 3.123265 22 H 4.739890 3.165907 3.686929 3.165886 3.686720 23 H 3.141238 2.924714 3.868572 2.924807 3.868583 11 12 13 14 15 11 H 0.000000 12 H 4.815256 0.000000 13 C 2.214496 3.513634 0.000000 14 H 2.556601 4.213519 1.103176 0.000000 15 H 2.525659 4.185747 1.104329 1.764894 0.000000 16 C 3.513646 2.214503 1.545434 2.194952 2.189683 17 H 4.213893 2.556445 2.194963 2.329992 2.916196 18 H 4.185371 2.525850 2.189681 2.916466 2.313371 19 O 2.773244 4.338415 3.791570 4.079061 4.638633 20 O 4.338711 2.773003 4.236565 4.692871 5.183263 21 C 3.911024 3.910549 4.547999 5.015965 5.401428 22 H 4.777416 4.777028 5.522454 5.872380 6.417789 23 H 3.990889 3.990142 4.736242 5.395496 5.425393 16 17 18 19 20 16 C 0.000000 17 H 1.103170 0.000000 18 H 1.104333 1.764895 0.000000 19 O 4.236700 4.693592 5.183073 0.000000 20 O 3.791569 4.079239 4.638586 2.312010 0.000000 21 C 4.547986 5.016320 5.401153 1.439476 1.439469 22 H 5.522496 5.872840 6.417607 2.054376 2.054361 23 H 4.736077 5.395601 5.424849 2.082472 2.082481 21 22 23 21 C 0.000000 22 H 1.098935 0.000000 23 H 1.099047 1.863779 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): 2.0299690 1.1649294 1.0565829 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 387.7806827624 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000579 0.000000 0.000714 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113821669872 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.33D-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 -0.001125849 0.000106918 0.000070175 2 6 0.001179628 0.000245184 -0.000119535 3 6 0.001181500 -0.000244682 -0.000121055 4 6 -0.001122942 -0.000106608 0.000069072 5 1 -0.000395273 -0.000115938 -0.000148461 6 1 -0.000394692 0.000115787 -0.000148387 7 6 0.000225189 -0.000015997 -0.000962377 8 1 0.000011344 0.000006116 -0.000072306 9 6 0.000224194 0.000020732 -0.000965071 10 1 0.000011233 -0.000005378 -0.000072634 11 1 0.000163110 -0.000002345 -0.000011294 12 1 0.000162562 0.000002484 -0.000011089 13 6 0.000754452 -0.000109970 0.001072700 14 1 -0.000053828 0.000007966 0.000154079 15 1 0.000149421 0.000027837 0.000169048 16 6 0.000757980 0.000106323 0.001065435 17 1 -0.000052414 -0.000008923 0.000152423 18 1 0.000148698 -0.000027133 0.000167465 19 8 -0.000220677 -0.000044923 -0.000503548 20 8 -0.000216204 0.000044241 -0.000502377 21 6 -0.001093963 -0.000001355 0.000534384 22 1 -0.000065492 -0.000000198 0.000173491 23 1 -0.000227977 -0.000000138 0.000009861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181500 RMS 0.000445364 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 = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032243096 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25508 NET REACTION COORDINATE UP TO THIS POINT = 4.63075 # 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 -0.650771 0.670455 1.465620 2 6 0 -0.768184 1.302375 0.094450 3 6 0 -0.768355 -1.302407 0.094121 4 6 0 -0.650917 -0.670850 1.465454 5 1 0 -0.573914 1.309220 2.331050 6 1 0 -0.574199 -1.309844 2.330727 7 6 0 0.390354 0.778994 -0.798052 8 1 0 0.374153 1.232762 -1.806847 9 6 0 0.390375 -0.778977 -0.798100 10 1 0 0.374401 -1.232683 -1.806926 11 1 0 -0.752324 -2.408496 0.139703 12 1 0 -0.751961 2.408449 0.140304 13 6 0 -2.079108 -0.773035 -0.552430 14 1 0 -2.186208 -1.164912 -1.577720 15 1 0 -2.945588 -1.155873 0.015454 16 6 0 -2.079107 0.773364 -0.552042 17 1 0 -2.186483 1.165768 -1.577096 18 1 0 -2.945430 1.155914 0.016278 19 8 0 1.679431 -1.154933 -0.267781 20 8 0 1.679519 1.154936 -0.268013 21 6 0 2.300803 0.000041 0.326193 22 1 0 3.354830 -0.000022 0.015110 23 1 0 2.117914 0.000144 1.410262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514336 0.000000 3 C 2.405622 2.604782 0.000000 4 C 1.341305 2.405622 1.514334 0.000000 5 H 1.078377 2.245032 3.444162 2.162374 0.000000 6 H 2.162373 3.444162 2.245029 1.078377 2.619064 7 C 2.493978 1.553286 2.543778 2.882663 3.316961 8 H 3.475010 2.219169 3.368395 3.922048 4.245806 9 C 2.882579 2.543802 1.553285 2.493924 3.883555 10 H 3.922048 3.368568 2.219174 3.474968 4.948072 11 H 3.353849 3.711180 1.107144 2.187993 4.319171 12 H 2.187996 1.107144 3.711180 3.353851 2.457514 13 C 2.862925 2.538563 1.554457 2.474273 3.862105 14 H 3.871441 3.300674 2.196421 3.444143 4.898908 15 H 3.271795 3.284861 2.183576 2.757401 4.130800 16 C 2.474206 1.554453 2.538586 2.862825 3.296205 17 H 3.444106 2.196429 3.300900 3.871464 4.230197 18 H 2.757123 2.183566 3.284670 3.271386 3.317494 19 O 3.430241 3.487175 2.478785 2.944310 4.231257 20 O 2.944563 2.478784 3.487372 3.430646 3.443384 21 C 3.234120 3.341924 3.342149 3.234294 3.741309 22 H 4.312580 4.324555 4.324708 4.312715 4.744757 23 H 2.849209 3.428808 3.429200 2.849509 3.131687 6 7 8 9 10 6 H 0.000000 7 C 3.883666 0.000000 8 H 4.948104 1.106272 0.000000 9 C 3.316893 1.557970 2.250539 0.000000 10 H 4.245699 2.250539 2.465445 1.106271 0.000000 11 H 2.457508 3.513572 4.279809 2.200129 2.537993 12 H 4.319174 2.200118 2.538064 3.513576 4.279981 13 C 3.296287 2.927006 3.408119 2.481680 2.793696 14 H 4.230311 3.320440 3.515222 2.719473 2.571739 15 H 3.317782 3.941321 4.477392 3.454356 3.788046 16 C 3.861976 2.481691 2.793576 2.927225 3.408615 17 H 4.898897 2.719668 2.571795 3.321004 3.516179 18 H 4.130300 3.454368 3.788050 3.941397 4.477806 19 O 3.443122 2.383899 3.126270 1.443691 2.019434 20 O 4.231765 1.443683 2.019418 2.383883 3.126070 21 C 3.741603 2.349576 3.127530 2.349603 3.127432 22 H 4.744995 3.171153 3.704554 3.171131 3.704353 23 H 3.132219 2.909934 3.861326 2.910030 3.861346 11 12 13 14 15 11 H 0.000000 12 H 4.816945 0.000000 13 C 2.216785 3.516112 0.000000 14 H 2.559700 4.216347 1.102840 0.000000 15 H 2.528815 4.187121 1.104466 1.764921 0.000000 16 C 3.516119 2.216791 1.546399 2.195541 2.189702 17 H 4.216583 2.559604 2.195547 2.330680 2.915900 18 H 4.186880 2.528939 2.189701 2.916073 2.311787 19 O 2.766025 4.333116 3.788599 4.081568 4.633684 20 O 4.333375 2.765884 4.233821 4.694770 5.178012 21 C 3.893253 3.892859 4.533569 5.011513 5.381200 22 H 4.762876 4.762577 5.517910 5.881936 6.405565 23 H 3.956530 3.955870 4.697335 5.367574 5.377817 16 17 18 19 20 16 C 0.000000 17 H 1.102836 0.000000 18 H 1.104467 1.764918 0.000000 19 O 4.233880 4.695237 5.177841 0.000000 20 O 3.788606 4.081640 4.633678 2.309868 0.000000 21 C 4.533534 5.011703 5.380990 1.439748 1.439742 22 H 5.517921 5.882205 6.405425 2.054461 2.054447 23 H 4.697179 5.367571 5.377402 2.083818 2.083829 21 22 23 21 C 0.000000 22 H 1.098975 0.000000 23 H 1.099388 1.864513 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): 2.0281855 1.1669049 1.0586689 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 387.8804920031 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000820 0.000000 0.001004 Rot= 1.000000 0.000001 0.000157 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) = -0.114008700850 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.96D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.91D-09 Max=3.35D-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 -0.000104964 0.000052038 0.000077034 2 6 0.000131861 -0.000001986 0.000036952 3 6 0.000132428 0.000002200 0.000036768 4 6 -0.000103417 -0.000051461 0.000077023 5 1 -0.000051679 -0.000052799 -0.000091392 6 1 -0.000051355 0.000052570 -0.000091029 7 6 0.000049477 0.000007810 -0.000127168 8 1 -0.000007210 0.000000612 -0.000007589 9 6 0.000048515 -0.000005832 -0.000128310 10 1 -0.000007429 -0.000000310 -0.000007738 11 1 0.000016058 0.000010232 0.000003728 12 1 0.000015835 -0.000010058 0.000003748 13 6 0.000028505 -0.000021749 0.000181195 14 1 -0.000010165 0.000005432 0.000042394 15 1 0.000027163 0.000005366 0.000016197 16 6 0.000030461 0.000019702 0.000176873 17 1 -0.000009501 -0.000005786 0.000040902 18 1 0.000026300 -0.000004744 0.000015657 19 8 0.000302790 0.000196962 -0.000396265 20 8 0.000303694 -0.000197073 -0.000392635 21 6 -0.000457207 -0.000000867 0.000506498 22 1 -0.000188995 -0.000000105 0.000187390 23 1 -0.000121165 -0.000000153 -0.000160234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506498 RMS 0.000140626 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 = 0.000000237 at pt 15 Maximum DWI gradient std dev = 0.088295343 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24028 NET REACTION COORDINATE UP TO THIS POINT = 4.87103 # 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 -0.649249 0.670509 1.465658 2 6 0 -0.765418 1.302369 0.094345 3 6 0 -0.765542 -1.302382 0.094053 4 6 0 -0.649337 -0.670846 1.465511 5 1 0 -0.575769 1.309299 2.331127 6 1 0 -0.575938 -1.309838 2.330837 7 6 0 0.390668 0.779357 -0.801552 8 1 0 0.372188 1.233660 -1.809902 9 6 0 0.390658 -0.779281 -0.801644 10 1 0 0.372299 -1.233463 -1.810050 11 1 0 -0.748859 -2.408452 0.139676 12 1 0 -0.748612 2.408427 0.140222 13 6 0 -2.078430 -0.773141 -0.548394 14 1 0 -2.189082 -1.165094 -1.573181 15 1 0 -2.942964 -1.155822 0.022528 16 6 0 -2.078393 0.773410 -0.548153 17 1 0 -2.189120 1.165690 -1.572806 18 1 0 -2.942853 1.155956 0.022969 19 8 0 1.683266 -1.152329 -0.277019 20 8 0 1.683350 1.152319 -0.277065 21 6 0 2.285030 -0.000010 0.343009 22 1 0 3.349261 -0.000048 0.069148 23 1 0 2.063756 0.000013 1.420230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514346 0.000000 3 C 2.405644 2.604751 0.000000 4 C 1.341356 2.405650 1.514344 0.000000 5 H 1.078187 2.244818 3.444037 2.162331 0.000000 6 H 2.162333 3.444042 2.244818 1.078187 2.619136 7 C 2.496701 1.553290 2.544123 2.885182 3.320921 8 H 3.477034 2.219240 3.369122 3.924154 4.248819 9 C 2.885127 2.544126 1.553289 2.496666 3.887210 10 H 3.924148 3.369208 2.219243 3.477007 4.951143 11 H 3.353826 3.711135 1.107136 2.187925 4.319037 12 H 2.187925 1.107136 3.711135 3.353829 2.457239 13 C 2.860610 2.538673 1.554513 2.471555 3.858262 14 H 3.869764 3.300885 2.196585 3.442201 4.895817 15 H 3.267911 3.284748 2.183521 2.752839 4.124326 16 C 2.471533 1.554511 2.538684 2.860580 3.291703 17 H 3.442190 2.196588 3.300965 3.869776 4.226608 18 H 2.752750 2.183519 3.284686 3.267774 3.309713 19 O 3.435155 3.487049 2.481304 2.951148 4.238546 20 O 2.951312 2.481315 3.487169 3.435394 3.454117 21 C 3.212465 3.326148 3.326280 3.212561 3.721703 22 H 4.288120 4.315960 4.316051 4.288192 4.715591 23 H 2.795000 3.385016 3.385248 2.795170 3.083999 6 7 8 9 10 6 H 0.000000 7 C 3.887277 0.000000 8 H 4.951166 1.106120 0.000000 9 C 3.320879 1.558637 2.251412 0.000000 10 H 4.248757 2.251410 2.467123 1.106120 0.000000 11 H 2.457242 3.513766 4.280488 2.199723 2.537524 12 H 4.319040 2.199720 2.537568 3.513763 4.280580 13 C 3.291732 2.927590 3.409426 2.482050 2.794592 14 H 4.226647 3.321357 3.517124 2.720144 2.573219 15 H 3.309807 3.941716 4.478578 3.454574 3.788844 16 C 3.858222 2.482037 2.794492 2.927681 3.409664 17 H 4.895817 2.720182 2.573156 3.321574 3.517540 18 H 4.124159 3.454566 3.788793 3.941754 4.478785 19 O 3.453944 2.382720 3.124355 1.444033 2.018762 20 O 4.238838 1.444027 2.018749 2.382711 3.124235 21 C 3.721861 2.346495 3.133038 2.346516 3.132987 22 H 4.715716 3.181016 3.730392 3.181008 3.730281 23 H 3.084298 2.888411 3.849291 2.888473 3.849311 11 12 13 14 15 11 H 0.000000 12 H 4.816879 0.000000 13 C 2.217080 3.516388 0.000000 14 H 2.560091 4.216724 1.102751 0.000000 15 H 2.529210 4.187232 1.104452 1.764855 0.000000 16 C 3.516392 2.217084 1.546551 2.195616 2.189771 17 H 4.216804 2.560063 2.195618 2.330784 2.915955 18 H 4.187151 2.529255 2.189772 2.916014 2.311779 19 O 2.768883 4.332101 3.790486 4.083538 4.635919 20 O 4.332251 2.768822 4.234620 4.695322 5.178808 21 C 3.878971 3.878746 4.520190 5.004687 5.363817 22 H 4.753942 4.753774 5.517143 5.893032 6.397662 23 H 3.918076 3.917690 4.650909 5.329598 5.325107 16 17 18 19 20 16 C 0.000000 17 H 1.102750 0.000000 18 H 1.104452 1.764853 0.000000 19 O 4.234626 4.695492 5.178721 0.000000 20 O 3.790483 4.083520 4.635924 2.304647 0.000000 21 C 4.520155 5.004719 5.363716 1.440275 1.440268 22 H 5.517130 5.893099 6.397592 2.055023 2.055012 23 H 4.650814 5.329542 5.324911 2.086461 2.086464 21 22 23 21 C 0.000000 22 H 1.098903 0.000000 23 H 1.099713 1.864925 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): 2.0267707 1.1685109 1.0611491 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 387.9881852422 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000697 -0.000001 0.000951 Rot= 1.000000 0.000002 0.000210 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) = -0.114056301159 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.10D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-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 0.000015398 0.000008545 -0.000003277 2 6 0.000013845 0.000001526 -0.000009877 3 6 0.000014289 -0.000001253 -0.000009544 4 6 0.000015882 -0.000007539 -0.000003072 5 1 0.000001711 -0.000000735 -0.000002536 6 1 0.000001801 0.000000779 -0.000002419 7 6 0.000032590 0.000007691 -0.000035312 8 1 -0.000003994 -0.000003607 -0.000000867 9 6 0.000032618 -0.000007580 -0.000035833 10 1 -0.000004169 0.000003752 -0.000000822 11 1 0.000000649 0.000000648 -0.000000530 12 1 0.000000549 -0.000000578 -0.000000600 13 6 -0.000000879 -0.000002062 0.000022129 14 1 -0.000000951 0.000000809 0.000005284 15 1 0.000003758 0.000000811 0.000001587 16 6 -0.000000770 0.000001164 0.000021099 17 1 -0.000000910 -0.000000880 0.000004785 18 1 0.000003382 -0.000000658 0.000001586 19 8 0.000126477 0.000216294 0.000145247 20 8 0.000125670 -0.000214851 0.000147315 21 6 -0.000048766 -0.000001725 0.000034245 22 1 -0.000384887 -0.000000264 0.000094791 23 1 0.000056708 -0.000000289 -0.000373378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384887 RMS 0.000083227 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 = 0.000000808 at pt 23 Maximum DWI gradient std dev = 0.429600928 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25108 NET REACTION COORDINATE UP TO THIS POINT = 5.12211 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000323 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 -0.639468 0.709410 1.445354 2 6 0 -1.040631 1.360582 0.299710 3 6 0 -1.040969 -1.360638 0.299395 4 6 0 -0.639691 -0.709818 1.445190 5 1 0 -0.165536 1.246466 2.261905 6 1 0 -0.165956 -1.247198 2.261647 7 6 0 0.597437 0.692571 -0.971545 8 1 0 0.243009 1.420949 -1.675283 9 6 0 0.597542 -0.692693 -0.971508 10 1 0 0.243017 -1.421258 -1.674999 11 1 0 -0.875876 -2.431181 0.184533 12 1 0 -0.875150 2.431073 0.184979 13 6 0 -2.118097 -0.770957 -0.578644 14 1 0 -2.052123 -1.156827 -1.612412 15 1 0 -3.094029 -1.136033 -0.190451 16 6 0 -2.118246 0.771384 -0.578051 17 1 0 -2.053172 1.158083 -1.611548 18 1 0 -3.093952 1.135950 -0.188784 19 8 0 1.711450 -1.164646 -0.247147 20 8 0 1.711452 1.164681 -0.247420 21 6 0 2.366923 0.000090 0.324604 22 1 0 3.412517 0.000057 -0.007576 23 1 0 2.199733 0.000198 1.409633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377482 0.000000 3 C 2.399901 2.721220 0.000000 4 C 1.419228 2.399882 1.377475 0.000000 5 H 1.086184 2.151517 3.378583 2.172302 0.000000 6 H 2.172295 3.378575 2.151499 1.086188 2.493665 7 C 2.715072 2.178438 2.918104 3.055779 3.368104 8 H 3.320155 2.356262 3.644884 3.880293 3.962171 9 C 3.055701 2.918140 2.178546 2.715044 3.846763 10 H 3.880095 3.644978 2.355956 3.319774 4.773143 11 H 3.392473 3.797087 1.089271 2.146656 4.283124 12 H 2.146675 1.089265 3.797059 3.392458 2.494087 13 C 2.911082 2.544778 1.509596 2.507055 3.993897 14 H 3.850763 3.319137 2.172321 3.397604 4.934103 15 H 3.479424 3.269524 2.122605 2.980060 4.501825 16 C 2.506949 1.509593 2.544789 2.910942 3.479099 17 H 3.397723 2.172361 3.319671 3.851056 4.309829 18 H 2.979402 2.122549 3.268947 3.478524 3.820172 19 O 3.450139 3.774888 2.812993 2.932360 3.953718 20 O 2.932505 2.812773 3.775191 3.450587 3.134723 21 C 3.285971 3.669194 3.669598 3.286245 3.423440 22 H 4.362656 4.666474 4.666825 4.362893 4.416621 23 H 2.926656 3.685449 3.686008 2.927066 2.806074 6 7 8 9 10 6 H 0.000000 7 C 3.846947 0.000000 8 H 4.773435 1.073034 0.000000 9 C 3.368040 1.385264 2.255765 0.000000 10 H 3.961659 2.255823 2.842208 1.073031 0.000000 11 H 2.494034 3.642114 4.421507 2.555334 2.393685 12 H 4.283128 2.555083 2.393993 3.642005 4.421569 13 C 3.479211 3.109728 3.403217 2.745025 2.683234 14 H 4.309771 3.294109 3.452030 2.765304 2.311171 15 H 3.820832 4.192949 4.458554 3.799250 3.663484 16 C 3.993744 2.745174 2.683538 3.110279 3.403901 17 H 4.934431 2.766231 2.312057 3.295651 3.453913 18 H 4.500797 3.799428 3.664179 4.193295 4.459094 19 O 3.134568 2.283644 3.298665 1.410045 2.064196 20 O 3.954396 1.410062 2.064168 2.283624 3.298692 21 C 3.423936 2.300133 3.244904 2.300123 3.244938 22 H 4.417067 3.055076 3.853046 3.055021 3.853072 23 H 2.806850 2.952413 3.919695 2.952448 3.919724 11 12 13 14 15 11 H 0.000000 12 H 4.862254 0.000000 13 C 2.209500 3.518669 0.000000 14 H 2.497307 4.181974 1.105407 0.000000 15 H 2.595809 4.217655 1.111944 1.762945 0.000000 16 C 3.518726 2.209540 1.542341 2.189126 2.177298 17 H 4.182673 2.497148 2.189133 2.314911 2.892382 18 H 4.217067 2.596175 2.177288 2.892915 2.271984 19 O 2.912853 4.450441 3.863975 4.003559 4.805899 20 O 4.450964 2.912255 4.303702 4.627862 5.328151 21 C 4.055422 4.054654 4.639588 4.961699 5.601612 22 H 4.933370 4.932647 5.613223 5.811727 6.607518 23 H 4.107536 4.106561 4.815764 5.343196 5.645814 16 17 18 19 20 16 C 0.000000 17 H 1.105391 0.000000 18 H 1.111954 1.762944 0.000000 19 O 4.303984 4.629151 5.328043 0.000000 20 O 3.864012 4.004159 4.805848 2.329327 0.000000 21 C 4.639658 4.962548 5.601331 1.453669 1.453660 22 H 5.613352 5.812703 6.607362 2.075465 2.075451 23 H 4.815657 5.343729 5.645173 2.083316 2.083331 21 22 23 21 C 0.000000 22 H 1.097091 0.000000 23 H 1.097834 1.865295 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): 1.9490899 1.0783788 0.9917480 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 381.9757507024 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= 0.005473 -0.000001 -0.004294 Rot= 1.000000 -0.000002 -0.000503 0.000001 Ang= -0.06 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) = -0.710995281707E-02 A.U. after 18 cycles NFock= 17 Conv=0.62D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=1.27D-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 -0.000531174 0.002523973 -0.000928267 2 6 -0.008167505 0.003142428 0.007010704 3 6 -0.008174938 -0.003143143 0.007015319 4 6 -0.000536957 -0.002524423 -0.000929282 5 1 0.000529134 -0.000160357 -0.000256269 6 1 0.000526788 0.000159990 -0.000254871 7 6 0.007940368 -0.002525998 -0.007705776 8 1 -0.000623520 0.000109572 0.000983432 9 6 0.007928146 0.002520507 -0.007691843 10 1 -0.000610594 -0.000106964 0.000975873 11 1 -0.000199355 -0.000069210 0.000082170 12 1 -0.000202533 0.000071569 0.000083093 13 6 0.000332079 0.000035183 0.000157329 14 1 0.000265897 -0.000022866 0.000066777 15 1 -0.000121083 0.000065767 -0.000234738 16 6 0.000333679 -0.000038173 0.000158914 17 1 0.000271952 0.000022728 0.000063505 18 1 -0.000121722 -0.000064474 -0.000237447 19 8 0.000227828 -0.000321173 0.000610069 20 8 0.000229038 0.000323748 0.000619579 21 6 0.000643255 0.000001059 0.000360267 22 1 0.000044714 0.000000179 0.000031479 23 1 0.000016504 0.000000077 0.000019983 ------------------------------------------------------------------- Cartesian Forces: Max 0.008174938 RMS 0.002770495 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 = 0.000018216 at pt 20 Maximum DWI gradient std dev = 0.031890181 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 0.25781 # 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 -0.640507 0.713913 1.443399 2 6 0 -1.053892 1.365414 0.311752 3 6 0 -1.054236 -1.365470 0.311435 4 6 0 -0.640741 -0.714320 1.443237 5 1 0 -0.155070 1.244004 2.257773 6 1 0 -0.155533 -1.244742 2.257536 7 6 0 0.610644 0.687486 -0.983981 8 1 0 0.230289 1.426873 -1.660739 9 6 0 0.610733 -0.687615 -0.983929 10 1 0 0.230458 -1.427142 -1.660569 11 1 0 -0.880529 -2.433379 0.186721 12 1 0 -0.879845 2.433283 0.187186 13 6 0 -2.117727 -0.770912 -0.578351 14 1 0 -2.046882 -1.157086 -1.611479 15 1 0 -3.096858 -1.134784 -0.195441 16 6 0 -2.117868 0.771334 -0.577766 17 1 0 -2.047844 1.158315 -1.610641 18 1 0 -3.096786 1.134728 -0.193837 19 8 0 1.711853 -1.165076 -0.246393 20 8 0 1.711852 1.165115 -0.246657 21 6 0 2.367953 0.000090 0.325173 22 1 0 3.413525 0.000060 -0.006915 23 1 0 2.200068 0.000197 1.410059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369659 0.000000 3 C 2.403403 2.730884 0.000000 4 C 1.428233 2.403383 1.369654 0.000000 5 H 1.086209 2.147002 3.377290 2.175863 0.000000 6 H 2.175856 3.377283 2.146987 1.086212 2.488746 7 C 2.730980 2.215670 2.943561 3.069595 3.377129 8 H 3.301859 2.354489 3.651938 3.870151 3.941659 9 C 3.069496 2.943586 2.215756 2.730941 3.850485 10 H 3.870053 3.652119 2.354366 3.301623 4.757841 11 H 3.397395 3.804802 1.089108 2.142777 4.282370 12 H 2.142799 1.089106 3.804783 3.397387 2.495399 13 C 2.911075 2.547139 1.508718 2.504298 3.994434 14 H 3.848481 3.323831 2.174021 3.391838 4.931054 15 H 3.483839 3.268324 2.117178 2.982376 4.508991 16 C 2.504196 1.508714 2.547140 2.910932 3.480843 17 H 3.391939 2.174034 3.324323 3.848750 4.307501 18 H 2.981766 2.117132 3.267766 3.482979 3.830930 19 O 3.452476 3.790020 2.828883 2.931336 3.944606 20 O 2.931462 2.828654 3.790326 3.452929 3.124707 21 C 3.287978 3.684198 3.684606 3.288265 3.412903 22 H 4.364422 4.682260 4.682618 4.364672 4.405801 23 H 2.929056 3.695721 3.696285 2.929477 2.795058 6 7 8 9 10 6 H 0.000000 7 C 3.850710 0.000000 8 H 4.758073 1.072084 0.000000 9 C 3.377077 1.375100 2.252524 0.000000 10 H 3.941295 2.252546 2.854015 1.072078 0.000000 11 H 2.495346 3.651566 4.421376 2.577204 2.378926 12 H 4.282388 2.577013 2.379093 3.651484 4.421521 13 C 3.480945 3.120171 3.393376 2.759697 2.667547 14 H 4.307454 3.295245 3.444528 2.770765 2.293821 15 H 3.831524 4.205714 4.447369 3.816792 3.647342 16 C 3.994278 2.759858 2.667659 3.120699 3.394171 17 H 4.931361 2.771632 2.294455 3.296704 3.446410 18 H 4.508001 3.816987 3.647818 4.206052 4.448037 19 O 3.124602 2.277868 3.303574 1.408685 2.064728 20 O 3.945317 1.408700 2.064745 2.277859 3.303554 21 C 3.413446 2.296635 3.247947 2.296630 3.247929 22 H 4.406296 3.046860 3.860559 3.046818 3.860491 23 H 2.795880 2.954668 3.917299 2.954700 3.917323 11 12 13 14 15 11 H 0.000000 12 H 4.866662 0.000000 13 C 2.209025 3.519270 0.000000 14 H 2.494560 4.181856 1.105217 0.000000 15 H 2.597019 4.218133 1.112528 1.762984 0.000000 16 C 3.519323 2.209055 1.542246 2.189157 2.176667 17 H 4.182512 2.494382 2.189161 2.315402 2.891630 18 H 4.217582 2.597354 2.176665 2.892130 2.269512 19 O 2.918326 4.455679 3.864097 3.998951 4.809076 20 O 4.456166 2.917767 4.303940 4.624223 5.330652 21 C 4.061228 4.060500 4.640272 4.957867 5.605634 22 H 4.939436 4.938753 5.613884 5.807724 6.611241 23 H 4.112047 4.111106 4.815780 5.339062 5.650065 16 17 18 19 20 16 C 0.000000 17 H 1.105210 0.000000 18 H 1.112536 1.763000 0.000000 19 O 4.304213 4.625434 5.330559 0.000000 20 O 3.864124 3.999477 4.809024 2.330191 0.000000 21 C 4.640334 4.958642 5.605367 1.454223 1.454215 22 H 5.614004 5.808619 6.611094 2.076194 2.076179 23 H 4.815669 5.339534 5.649452 2.083278 2.083290 21 22 23 21 C 0.000000 22 H 1.097044 0.000000 23 H 1.097799 1.865555 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): 1.9431874 1.0746670 0.9886970 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 381.7316869838 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000085 0.000001 0.000201 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.943523127654E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.69D-09 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 -0.000805673 0.003501996 -0.001260207 2 6 -0.012850574 0.004906071 0.010923528 3 6 -0.012850973 -0.004903765 0.010916702 4 6 -0.000811901 -0.003502171 -0.001259437 5 1 0.000813387 -0.000218052 -0.000356169 6 1 0.000811866 0.000217515 -0.000355177 7 6 0.012479031 -0.003633235 -0.012137177 8 1 -0.000833632 0.000271021 0.001225260 9 6 0.012474277 0.003632216 -0.012129385 10 1 -0.000831988 -0.000272128 0.001221108 11 1 -0.000468243 -0.000197799 0.000240951 12 1 -0.000468721 0.000198143 0.000241398 13 6 0.000215942 0.000012161 0.000398130 14 1 0.000462997 -0.000024455 0.000099347 15 1 -0.000251370 0.000119003 -0.000451728 16 6 0.000220292 -0.000013844 0.000391434 17 1 0.000465116 0.000023146 0.000098276 18 1 -0.000251625 -0.000117994 -0.000454157 19 8 0.000652773 -0.000534661 0.000981260 20 8 0.000647821 0.000536970 0.000985078 21 6 0.001065195 -0.000000236 0.000589936 22 1 0.000083868 0.000000169 0.000057514 23 1 0.000032134 -0.000000072 0.000033515 ------------------------------------------------------------------- Cartesian Forces: Max 0.012850973 RMS 0.004325811 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 = 0.000015861 at pt 45 Maximum DWI gradient std dev = 0.018932030 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 0.51560 # 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 -0.641385 0.717573 1.442063 2 6 0 -1.067554 1.370560 0.323429 3 6 0 -1.067898 -1.370613 0.323104 4 6 0 -0.641625 -0.717981 1.441902 5 1 0 -0.144819 1.241585 2.253746 6 1 0 -0.145299 -1.242330 2.253518 7 6 0 0.624008 0.683525 -0.996862 8 1 0 0.219934 1.432048 -1.648073 9 6 0 0.624093 -0.683657 -0.996804 10 1 0 0.220122 -1.432314 -1.647924 11 1 0 -0.887494 -2.436324 0.190572 12 1 0 -0.886812 2.436230 0.191041 13 6 0 -2.117674 -0.770916 -0.577850 14 1 0 -2.040723 -1.157277 -1.610351 15 1 0 -3.100557 -1.133273 -0.201681 16 6 0 -2.117811 0.771337 -0.577272 17 1 0 -2.041666 1.158493 -1.609527 18 1 0 -3.100490 1.133229 -0.200102 19 8 0 1.712506 -1.165514 -0.245601 20 8 0 1.712501 1.165554 -0.245863 21 6 0 2.369108 0.000090 0.325808 22 1 0 3.414691 0.000062 -0.006142 23 1 0 2.200514 0.000197 1.410534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363582 0.000000 3 C 2.407178 2.741174 0.000000 4 C 1.435554 2.407157 1.363578 0.000000 5 H 1.086276 2.143408 3.376838 2.178488 0.000000 6 H 2.178481 3.376832 2.143396 1.086279 2.483915 7 C 2.747859 2.253123 2.970579 3.084414 3.386588 8 H 3.286531 2.355467 3.660459 3.861716 3.923457 9 C 3.084307 2.970604 2.253197 2.747818 3.855367 10 H 3.861636 3.660662 2.355367 3.286321 4.744044 11 H 3.402039 3.813456 1.088967 2.139855 4.281971 12 H 2.139876 1.088965 3.813435 3.402031 2.496494 13 C 2.911199 2.549701 1.507776 2.502183 3.995029 14 H 3.845834 3.328141 2.174891 3.386252 4.927498 15 H 3.489277 3.267725 2.112684 2.986667 4.517241 16 C 2.502086 1.507770 2.549695 2.911057 3.482599 17 H 3.386355 2.174899 3.328613 3.846100 4.304627 18 H 2.986080 2.112638 3.267170 3.488434 3.843059 19 O 3.454711 3.805811 2.845371 2.930850 3.935800 20 O 2.930966 2.845141 3.806112 3.455165 3.115038 21 C 3.289966 3.699844 3.700249 3.290259 3.402659 22 H 4.366219 4.698659 4.699016 4.366476 4.395291 23 H 2.931213 3.706745 3.707308 2.931641 2.784356 6 7 8 9 10 6 H 0.000000 7 C 3.855609 0.000000 8 H 4.744271 1.071279 0.000000 9 C 3.386543 1.367182 2.250267 0.000000 10 H 3.923121 2.250285 2.864361 1.071278 0.000000 11 H 2.496442 3.664437 4.423948 2.601268 2.369582 12 H 4.281992 2.601089 2.369727 3.664355 4.424107 13 C 3.482692 3.131739 3.385681 2.774963 2.654769 14 H 4.304574 3.296318 3.437528 2.775248 2.277823 15 H 3.843625 4.219651 4.438308 3.835022 3.634275 16 C 3.994875 2.775129 2.654846 3.132260 3.386489 17 H 4.927807 2.776107 2.278410 3.297759 3.439395 18 H 4.516269 3.835224 3.634712 4.219991 4.438994 19 O 3.114954 2.273360 3.307873 1.407528 2.065164 20 O 3.936526 1.407540 2.065180 2.273352 3.307853 21 C 3.403221 2.293886 3.250486 2.293881 3.250468 22 H 4.395808 3.039171 3.866910 3.039132 3.866836 23 H 2.785199 2.957678 3.915095 2.957707 3.915125 11 12 13 14 15 11 H 0.000000 12 H 4.872554 0.000000 13 C 2.208485 3.520227 0.000000 14 H 2.491832 4.182082 1.105104 0.000000 15 H 2.597972 4.218560 1.113043 1.763002 0.000000 16 C 3.520278 2.208513 1.542252 2.189234 2.175867 17 H 4.182724 2.491655 2.189235 2.315770 2.890583 18 H 4.218020 2.598302 2.175865 2.891077 2.266502 19 O 2.926637 4.463145 3.864761 3.993662 4.813372 20 O 4.463629 2.926078 4.304693 4.619964 5.334051 21 C 4.069381 4.068656 4.641365 4.953264 5.610704 22 H 4.948077 4.947395 5.615009 5.802971 6.615977 23 H 4.118341 4.117402 4.816122 5.334190 5.655559 16 17 18 19 20 16 C 0.000000 17 H 1.105097 0.000000 18 H 1.113050 1.763017 0.000000 19 O 4.304965 4.621158 5.333968 0.000000 20 O 3.864781 3.994171 4.813318 2.331068 0.000000 21 C 4.641425 4.954024 5.610445 1.454740 1.454733 22 H 5.615125 5.803847 6.615835 2.076859 2.076846 23 H 4.816011 5.334651 5.654958 2.083222 2.083234 21 22 23 21 C 0.000000 22 H 1.097011 0.000000 23 H 1.097749 1.865796 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): 1.9364943 1.0705193 0.9853492 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 381.4391005552 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000086 0.000000 0.000180 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) = -0.124611356987E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.36D-08 Max=5.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.05D-09 Max=8.05D-09 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 -0.000794542 0.003332787 -0.000939163 2 6 -0.015281139 0.005905352 0.012429252 3 6 -0.015280976 -0.005902234 0.012421350 4 6 -0.000800285 -0.003333529 -0.000938782 5 1 0.000917429 -0.000235384 -0.000389476 6 1 0.000915989 0.000234822 -0.000388633 7 6 0.014689041 -0.003236198 -0.014500897 8 1 -0.000761593 0.000307902 0.001164889 9 6 0.014684655 0.003233392 -0.014494601 10 1 -0.000760338 -0.000307749 0.001163418 11 1 -0.000777488 -0.000312138 0.000450089 12 1 -0.000777611 0.000312276 0.000450485 13 6 -0.000158625 -0.000043625 0.000698773 14 1 0.000623802 -0.000012596 0.000129749 15 1 -0.000375556 0.000156696 -0.000650540 16 6 -0.000155083 0.000042369 0.000691650 17 1 0.000625458 0.000011386 0.000128342 18 1 -0.000376072 -0.000155639 -0.000652680 19 8 0.001162037 -0.000629289 0.001174489 20 8 0.001156741 0.000631430 0.001178300 21 6 0.001361570 -0.000000166 0.000751860 22 1 0.000114024 0.000000193 0.000077952 23 1 0.000048562 -0.000000056 0.000044176 ------------------------------------------------------------------- Cartesian Forces: Max 0.015281139 RMS 0.005054967 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 = 0.000010549 at pt 45 Maximum DWI gradient std dev = 0.010364677 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 0.77340 # 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 -0.642106 0.720464 1.441266 2 6 0 -1.081496 1.375876 0.334750 3 6 0 -1.081839 -1.375926 0.334419 4 6 0 -0.642351 -0.720873 1.441105 5 1 0 -0.135000 1.239291 2.249892 6 1 0 -0.135495 -1.240041 2.249673 7 6 0 0.637465 0.680609 -1.010083 8 1 0 0.212242 1.436456 -1.637792 9 6 0 0.637546 -0.680743 -1.010019 10 1 0 0.212441 -1.436720 -1.637653 11 1 0 -0.897099 -2.440044 0.196343 12 1 0 -0.896417 2.439951 0.196816 13 6 0 -2.118011 -0.770969 -0.577125 14 1 0 -2.033590 -1.157307 -1.609017 15 1 0 -3.105151 -1.131610 -0.209282 16 6 0 -2.118145 0.771389 -0.576553 17 1 0 -2.034516 1.158510 -1.608210 18 1 0 -3.105090 1.131577 -0.207724 19 8 0 1.713439 -1.165945 -0.244801 20 8 0 1.713431 1.165987 -0.245061 21 6 0 2.370386 0.000090 0.326508 22 1 0 3.416027 0.000064 -0.005229 23 1 0 2.201078 0.000196 1.411059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359046 0.000000 3 C 2.411084 2.751801 0.000000 4 C 1.441337 2.411063 1.359044 0.000000 5 H 1.086376 2.140626 3.377114 2.180317 0.000000 6 H 2.180311 3.377109 2.140614 1.086379 2.479331 7 C 2.765502 2.290589 2.998837 3.100065 3.396508 8 H 3.274622 2.359735 3.670660 3.855386 3.908137 9 C 3.099951 2.998865 2.290650 2.765458 3.861397 10 H 3.855313 3.670877 2.359645 3.274425 4.732310 11 H 3.406416 3.822879 1.088826 2.137728 4.281981 12 H 2.137748 1.088824 3.822856 3.406408 2.497292 13 C 2.911456 2.552415 1.506830 2.500667 3.995686 14 H 3.842718 3.331925 2.174987 3.380720 4.923363 15 H 3.495866 3.267818 2.109287 2.992970 4.526644 16 C 2.500576 1.506824 2.552403 2.911316 3.484335 17 H 3.380827 2.174992 3.332381 3.842984 4.301121 18 H 2.992403 2.109240 3.267267 3.495038 3.856542 19 O 3.456871 3.822093 2.862371 2.930890 3.927516 20 O 2.930997 2.862141 3.822388 3.457326 3.105940 21 C 3.291920 3.715958 3.716361 3.292218 3.392932 22 H 4.368039 4.715522 4.715878 4.368302 4.385322 23 H 2.933154 3.718363 3.718926 2.933587 2.774213 6 7 8 9 10 6 H 0.000000 7 C 3.861653 0.000000 8 H 4.732540 1.070578 0.000000 9 C 3.396469 1.361352 2.248892 0.000000 10 H 3.907818 2.248905 2.873176 1.070579 0.000000 11 H 2.497241 3.680873 4.429666 2.627848 2.366702 12 H 4.282005 2.627677 2.366836 3.680792 4.429833 13 C 3.484420 3.144389 3.380505 2.790812 2.645552 14 H 4.301058 3.297149 3.431063 2.778647 2.263525 15 H 3.857081 4.234689 4.431782 3.853861 3.624879 16 C 3.995535 2.790981 2.645608 3.144903 3.381318 17 H 4.923676 2.779502 2.264078 3.298576 3.432915 18 H 4.525690 3.854072 3.625291 4.235034 4.432478 19 O 3.105873 2.270052 3.311571 1.406600 2.065514 20 O 3.928256 1.406611 2.065532 2.270045 3.311551 21 C 3.393512 2.291854 3.252569 2.291849 3.252549 22 H 4.385858 3.032041 3.872043 3.032005 3.871966 23 H 2.775074 2.961380 3.913285 2.961407 3.913317 11 12 13 14 15 11 H 0.000000 12 H 4.879996 0.000000 13 C 2.207870 3.521546 0.000000 14 H 2.489248 4.182638 1.105072 0.000000 15 H 2.598466 4.218942 1.113470 1.762998 0.000000 16 C 3.521595 2.207899 1.542359 2.189292 2.174966 17 H 4.183267 2.489071 2.189292 2.315817 2.889274 18 H 4.218410 2.598794 2.174964 2.889762 2.263188 19 O 2.938170 4.473127 3.866064 3.987654 4.818843 20 O 4.473608 2.937609 4.306044 4.615001 5.338442 21 C 4.080153 4.079430 4.642929 4.947810 5.616878 22 H 4.959618 4.958936 5.616683 5.797410 6.621788 23 H 4.126621 4.125684 4.816856 5.328516 5.662380 16 17 18 19 20 16 C 0.000000 17 H 1.105066 0.000000 18 H 1.113477 1.763013 0.000000 19 O 4.306316 4.616183 5.338371 0.000000 20 O 3.866079 3.988150 4.818789 2.331932 0.000000 21 C 4.642987 4.948559 5.616628 1.455201 1.455196 22 H 5.616797 5.798273 6.621653 2.077445 2.077433 23 H 4.816744 5.328971 5.661793 2.083159 2.083171 21 22 23 21 C 0.000000 22 H 1.097002 0.000000 23 H 1.097687 1.866004 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): 1.9291542 1.0659484 0.9817215 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 381.0999184244 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.157756881460E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=6.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.65D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.84D-09 Max=6.83D-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 -0.000705860 0.002769111 -0.000529032 2 6 -0.016173419 0.006192854 0.012705618 3 6 -0.016173190 -0.006189670 0.012697767 4 6 -0.000710922 -0.002770258 -0.000528761 5 1 0.000908998 -0.000227296 -0.000384196 6 1 0.000907715 0.000226716 -0.000383416 7 6 0.015438058 -0.002474380 -0.015414641 8 1 -0.000544489 0.000282142 0.000938112 9 6 0.015434546 0.002471469 -0.015408742 10 1 -0.000543903 -0.000282200 0.000937406 11 1 -0.001066333 -0.000401268 0.000657119 12 1 -0.001066257 0.000401427 0.000657523 13 6 -0.000636606 -0.000098996 0.000976732 14 1 0.000740091 0.000006531 0.000156237 15 1 -0.000468936 0.000171704 -0.000807324 16 6 -0.000633866 0.000098287 0.000969549 17 1 0.000741429 -0.000007667 0.000154712 18 1 -0.000469589 -0.000170600 -0.000809238 19 8 0.001640836 -0.000632872 0.001207160 20 8 0.001635415 0.000634837 0.001210974 21 6 0.001549129 -0.000000024 0.000848763 22 1 0.000136456 0.000000200 0.000096512 23 1 0.000060700 -0.000000050 0.000051165 ------------------------------------------------------------------- Cartesian Forces: Max 0.016173419 RMS 0.005287606 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 = 0.000006425 at pt 34 Maximum DWI gradient std dev = 0.007220093 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.03122 # 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 -0.642716 0.722725 1.440862 2 6 0 -1.095579 1.381164 0.345788 3 6 0 -1.095922 -1.381211 0.345450 4 6 0 -0.642965 -0.723135 1.440702 5 1 0 -0.125791 1.237160 2.246240 6 1 0 -0.126299 -1.237916 2.246027 7 6 0 0.650956 0.678497 -1.023491 8 1 0 0.207348 1.440086 -1.630158 9 6 0 0.651035 -0.678634 -1.023423 10 1 0 0.207552 -1.440351 -1.630023 11 1 0 -0.909340 -2.444438 0.204048 12 1 0 -0.908658 2.444347 0.204525 13 6 0 -2.118761 -0.771063 -0.576186 14 1 0 -2.025550 -1.157141 -1.607462 15 1 0 -3.110504 -1.129938 -0.218140 16 6 0 -2.118892 0.771482 -0.575620 17 1 0 -2.026464 1.158334 -1.606670 18 1 0 -3.110451 1.129917 -0.216600 19 8 0 1.714647 -1.166349 -0.244034 20 8 0 1.714636 1.166392 -0.244290 21 6 0 2.371775 0.000090 0.327263 22 1 0 3.417537 0.000066 -0.004141 23 1 0 2.201729 0.000195 1.411627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355660 0.000000 3 C 2.414927 2.762375 0.000000 4 C 1.445860 2.414905 1.355659 0.000000 5 H 1.086502 2.138444 3.377873 2.181540 0.000000 6 H 2.181534 3.377868 2.138434 1.086505 2.475076 7 C 2.783628 2.327886 3.027868 3.116256 3.406843 8 H 3.266249 2.367584 3.682562 3.851329 3.895975 9 C 3.116136 3.027898 2.327936 2.783582 3.868387 10 H 3.851259 3.682788 2.367496 3.266057 4.722880 11 H 3.410531 3.832754 1.088696 2.136154 4.282367 12 H 2.136173 1.088693 3.832730 3.410523 2.497755 13 C 2.911803 2.555194 1.505952 2.499621 3.996370 14 H 3.839063 3.335120 2.174460 3.375085 4.918615 15 H 3.503516 3.268573 2.106967 3.000998 4.537051 16 C 2.499535 1.505947 2.555176 2.911665 3.486001 17 H 3.375199 2.174464 3.335562 3.839332 4.296939 18 H 3.000450 2.106921 3.268025 3.502704 3.871082 19 O 3.458994 3.838630 2.879750 2.931401 3.919889 20 O 2.931500 2.879519 3.838921 3.459450 3.097567 21 C 3.293853 3.732326 3.732727 3.294156 3.383881 22 H 4.369888 4.732662 4.733017 4.370156 4.376047 23 H 2.934923 3.730325 3.730887 2.935360 2.764780 6 7 8 9 10 6 H 0.000000 7 C 3.868658 0.000000 8 H 4.723116 1.069977 0.000000 9 C 3.406809 1.357132 2.248102 0.000000 10 H 3.895664 2.248112 2.880438 1.069978 0.000000 11 H 2.497705 3.700555 4.438562 2.656975 2.370539 12 H 4.282392 2.656811 2.370668 3.700474 4.438735 13 C 3.486079 3.157948 3.377990 2.807192 2.640123 14 H 4.296866 3.297617 3.425192 2.781038 2.251102 15 H 3.871597 4.250602 4.427975 3.873155 3.619291 16 C 3.996224 2.807365 2.640166 3.158459 3.378804 17 H 4.918935 2.781892 2.251633 3.299035 3.427030 18 H 4.536114 3.873376 3.619688 4.250953 4.428678 19 O 3.097516 2.267697 3.314634 1.405911 2.065764 20 O 3.920640 1.405920 2.065782 2.267690 3.314614 21 C 3.384478 2.290413 3.254202 2.290408 3.254182 22 H 4.376600 3.025444 3.875938 3.025410 3.875861 23 H 2.765656 2.965601 3.911943 2.965625 3.911976 11 12 13 14 15 11 H 0.000000 12 H 4.888785 0.000000 13 C 2.207181 3.523169 0.000000 14 H 2.486891 4.183475 1.105113 0.000000 15 H 2.598322 4.219275 1.113797 1.762975 0.000000 16 C 3.523215 2.207209 1.542545 2.189292 2.174048 17 H 4.184093 2.486714 2.189289 2.315476 2.887793 18 H 4.218750 2.598647 2.174046 2.888277 2.259855 19 O 2.952897 4.485539 3.868022 3.980967 4.825359 20 O 4.486018 2.952333 4.307994 4.609342 5.343762 21 C 4.093485 4.092762 4.644977 4.941539 5.624039 22 H 4.974013 4.973329 5.618938 5.791110 6.628576 23 H 4.136814 4.135877 4.817974 5.322050 5.670376 16 17 18 19 20 16 C 0.000000 17 H 1.105107 0.000000 18 H 1.113804 1.762990 0.000000 19 O 4.308267 4.610515 5.343703 0.000000 20 O 3.868032 3.981454 4.825305 2.332741 0.000000 21 C 4.645034 4.942280 5.623798 1.455601 1.455598 22 H 5.619050 5.791962 6.628448 2.077957 2.077946 23 H 4.817863 5.322501 5.669802 2.083096 2.083108 21 22 23 21 C 0.000000 22 H 1.097017 0.000000 23 H 1.097617 1.866170 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): 1.9214254 1.0610112 0.9778673 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 380.7231863882 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.191421339053E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.45D-08 Max=2.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000614350 0.002156842 -0.000196745 2 6 -0.016119938 0.005982359 0.012356958 3 6 -0.016119853 -0.005979453 0.012349762 4 6 -0.000618654 -0.002158284 -0.000196389 5 1 0.000836534 -0.000205423 -0.000357410 6 1 0.000835424 0.000204871 -0.000356696 7 6 0.015340967 -0.001757820 -0.015391077 8 1 -0.000283477 0.000231799 0.000648163 9 6 0.015338114 0.001754850 -0.015385704 10 1 -0.000283242 -0.000231961 0.000647925 11 1 -0.001304385 -0.000457419 0.000833881 12 1 -0.001304213 0.000457607 0.000834314 13 6 -0.001111455 -0.000137310 0.001198120 14 1 0.000814001 0.000028059 0.000179276 15 1 -0.000525213 0.000164765 -0.000914226 16 6 -0.001109393 0.000137143 0.001191128 17 1 0.000815120 -0.000029096 0.000177693 18 1 -0.000525956 -0.000163616 -0.000915932 19 8 0.002036473 -0.000569983 0.001113088 20 8 0.002031101 0.000571792 0.001116910 21 6 0.001653785 0.000000121 0.000897915 22 1 0.000152408 0.000000202 0.000114259 23 1 0.000066202 -0.000000045 0.000054785 ------------------------------------------------------------------- Cartesian Forces: Max 0.016119938 RMS 0.005232376 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 = 0.000003880 at pt 34 Maximum DWI gradient std dev = 0.005229188 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.28904 # 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 -0.643256 0.724488 1.440732 2 6 0 -1.109708 1.386268 0.356598 3 6 0 -1.110051 -1.386313 0.356254 4 6 0 -0.643508 -0.724899 1.440572 5 1 0 -0.117326 1.235224 2.242820 6 1 0 -0.117845 -1.235986 2.242614 7 6 0 0.664451 0.676977 -1.036952 8 1 0 0.205205 1.442983 -1.625246 9 6 0 0.664527 -0.677117 -1.036879 10 1 0 0.205410 -1.443249 -1.625112 11 1 0 -0.924102 -2.449368 0.213604 12 1 0 -0.923418 2.449279 0.214086 13 6 0 -2.119926 -0.771181 -0.575052 14 1 0 -2.016709 -1.156765 -1.605666 15 1 0 -3.116452 -1.128396 -0.228086 16 6 0 -2.120056 0.771601 -0.574492 17 1 0 -2.017612 1.157948 -1.604892 18 1 0 -3.116407 1.128388 -0.226563 19 8 0 1.716120 -1.166706 -0.243341 20 8 0 1.716106 1.166750 -0.243595 21 6 0 2.373268 0.000090 0.328068 22 1 0 3.419222 0.000069 -0.002839 23 1 0 2.202416 0.000195 1.412230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353099 0.000000 3 C 2.418568 2.772581 0.000000 4 C 1.449387 2.418547 1.353099 0.000000 5 H 1.086645 2.136695 3.378919 2.182327 0.000000 6 H 2.182322 3.378914 2.136686 1.086647 2.471210 7 C 2.802012 2.364892 3.057293 3.132752 3.417560 8 H 3.261341 2.379058 3.696100 3.849580 3.887045 9 C 3.132627 3.057326 2.364932 2.801964 3.876179 10 H 3.849509 3.696333 2.378968 3.261151 4.715854 11 H 3.414393 3.842785 1.088583 2.134942 4.283086 12 H 2.134960 1.088580 3.842760 3.414384 2.497893 13 C 2.912210 2.557948 1.505179 2.498938 3.997057 14 H 3.834845 3.337686 2.173442 3.369237 4.913259 15 H 3.512098 3.269925 2.105616 3.010429 4.548278 16 C 2.498857 1.505173 2.557926 2.912076 3.487566 17 H 3.369358 2.173445 3.338117 3.835118 4.292079 18 H 3.009898 2.105569 3.269382 3.511302 3.886354 19 O 3.461123 3.855244 2.897410 2.932338 3.913028 20 O 2.932429 2.897178 3.855530 3.461580 3.090052 21 C 3.295783 3.748789 3.749189 3.296090 3.375632 22 H 4.371774 4.749942 4.750297 4.372047 4.367581 23 H 2.936539 3.742422 3.742984 2.936980 2.756154 6 7 8 9 10 6 H 0.000000 7 C 3.876463 0.000000 8 H 4.716098 1.069468 0.000000 9 C 3.417530 1.354094 2.247660 0.000000 10 H 3.886741 2.247668 2.886233 1.069469 0.000000 11 H 2.497845 3.723093 4.450517 2.688554 2.380956 12 H 4.283112 2.688396 2.381084 3.723013 4.450694 13 C 3.487637 3.172265 3.378115 2.824059 2.638464 14 H 4.291995 3.297676 3.419938 2.782554 2.240595 15 H 3.886847 4.267184 4.426901 3.892762 3.617399 16 C 3.996916 2.824235 2.638499 3.172772 3.378928 17 H 4.913587 2.783406 2.241110 3.299086 3.421764 18 H 4.547359 3.892992 3.617788 4.267542 4.427610 19 O 3.090017 2.266052 3.317077 1.405436 2.065917 20 O 3.913790 1.405443 2.065934 2.266046 3.317060 21 C 3.376242 2.289435 3.255437 2.289429 3.255418 22 H 4.368150 3.019331 3.878674 3.019299 3.878598 23 H 2.757044 2.970162 3.911106 2.970183 3.911139 11 12 13 14 15 11 H 0.000000 12 H 4.898646 0.000000 13 C 2.206419 3.525015 0.000000 14 H 2.484825 4.184535 1.105213 0.000000 15 H 2.597393 4.219558 1.114025 1.762942 0.000000 16 C 3.525059 2.206445 1.542782 2.189200 2.173198 17 H 4.185143 2.484648 2.189196 2.314714 2.886245 18 H 4.219038 2.597716 2.173196 2.886726 2.256784 19 O 2.970656 4.500194 3.870623 3.973669 4.832748 20 O 4.500671 2.970090 4.310519 4.603028 5.349911 21 C 4.109209 4.108485 4.647502 4.934525 5.632034 22 H 4.991098 4.990411 5.621780 5.784174 6.636204 23 H 4.148756 4.147818 4.819434 5.314816 5.679323 16 17 18 19 20 16 C 0.000000 17 H 1.105208 0.000000 18 H 1.114032 1.762956 0.000000 19 O 4.310794 4.604193 5.349865 0.000000 20 O 3.870629 3.974148 4.832695 2.333456 0.000000 21 C 4.647559 4.935261 5.631803 1.455941 1.455939 22 H 5.621891 5.785018 6.636084 2.078403 2.078393 23 H 4.819325 5.315266 5.678762 2.083040 2.083052 21 22 23 21 C 0.000000 22 H 1.097051 0.000000 23 H 1.097541 1.866289 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): 1.9135259 1.0557620 0.9738345 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 380.3176316304 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000100 0.000000 0.000092 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) = -0.224281258147E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000545195 0.001626999 0.000029403 2 6 -0.015519437 0.005468260 0.011697348 3 6 -0.015519545 -0.005465806 0.011691078 4 6 -0.000548741 -0.001628648 0.000029919 5 1 0.000732489 -0.000177006 -0.000319232 6 1 0.000731556 0.000176506 -0.000318585 7 6 0.014774859 -0.001205989 -0.014788083 8 1 -0.000035668 0.000177613 0.000359554 9 6 0.014772555 0.001203051 -0.014783334 10 1 -0.000035642 -0.000177835 0.000359602 11 1 -0.001478812 -0.000481049 0.000966945 12 1 -0.001478593 0.000481266 0.000967402 13 6 -0.001524834 -0.000153668 0.001351937 14 1 0.000849854 0.000048291 0.000198975 15 1 -0.000547069 0.000141915 -0.000972442 16 6 -0.001523311 0.000153998 0.001345246 17 1 0.000850811 -0.000049216 0.000197390 18 1 -0.000547851 -0.000140740 -0.000973962 19 8 0.002336852 -0.000466781 0.000927835 20 8 0.002331619 0.000468422 0.000931622 21 6 0.001696919 0.000000257 0.000914245 22 1 0.000163070 0.000000203 0.000131523 23 1 0.000064115 -0.000000043 0.000055615 ------------------------------------------------------------------- Cartesian Forces: Max 0.015519545 RMS 0.005014686 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 = 0.000002340 at pt 34 Maximum DWI gradient std dev = 0.003920534 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.54689 # 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 -0.643759 0.725864 1.440792 2 6 0 -1.123823 1.391073 0.367217 3 6 0 -1.124167 -1.391116 0.366867 4 6 0 -0.644015 -0.726276 1.440632 5 1 0 -0.109694 1.233504 2.239663 6 1 0 -0.110222 -1.234271 2.239464 7 6 0 0.677936 0.675879 -1.050352 8 1 0 0.205633 1.445227 -1.622965 9 6 0 0.678010 -0.676022 -1.050275 10 1 0 0.205838 -1.445496 -1.622830 11 1 0 -0.941180 -2.454674 0.224852 12 1 0 -0.940492 2.454587 0.225339 13 6 0 -2.121494 -0.771309 -0.573745 14 1 0 -2.007203 -1.156182 -1.603616 15 1 0 -3.122824 -1.127094 -0.238923 16 6 0 -2.121623 0.771730 -0.573191 17 1 0 -2.008096 1.157355 -1.602860 18 1 0 -3.122789 1.127098 -0.237416 19 8 0 1.717847 -1.167001 -0.242766 20 8 0 1.717829 1.167046 -0.243018 21 6 0 2.374854 0.000090 0.328920 22 1 0 3.421084 0.000071 -0.001281 23 1 0 2.203074 0.000195 1.412856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351121 0.000000 3 C 2.421922 2.782188 0.000000 4 C 1.452140 2.421901 1.351121 0.000000 5 H 1.086793 2.135261 3.380111 2.182817 0.000000 6 H 2.182811 3.380107 2.135252 1.086796 2.467775 7 C 2.820492 2.401528 3.086835 3.149380 3.428630 8 H 3.259687 2.393995 3.711151 3.850060 3.881257 9 C 3.149249 3.086870 2.401560 2.820442 3.884644 10 H 3.849986 3.711388 2.393901 3.259498 4.711205 11 H 3.418009 3.852712 1.088489 2.133960 4.284097 12 H 2.133978 1.088486 3.852686 3.418000 2.497753 13 C 2.912659 2.560596 1.504517 2.498537 3.997734 14 H 3.830078 3.339618 2.172038 3.363116 4.907334 15 H 3.521457 3.271784 2.105070 3.020936 4.560128 16 C 2.498462 1.504512 2.560572 2.912530 3.489017 17 H 3.363245 2.172041 3.340039 3.830356 4.286573 18 H 3.020423 2.105024 3.271246 3.520677 3.902048 19 O 3.463306 3.871810 2.915292 2.933677 3.907017 20 O 2.933761 2.915058 3.872091 3.463763 3.083498 21 C 3.297732 3.765242 3.765640 3.298042 3.368268 22 H 4.373706 4.767270 4.767624 4.373982 4.359998 23 H 2.937999 3.754484 3.755046 2.938443 2.748374 6 7 8 9 10 6 H 0.000000 7 C 3.884939 0.000000 8 H 4.711457 1.069043 0.000000 9 C 3.428605 1.351901 2.247401 0.000000 10 H 3.880956 2.247407 2.890723 1.069044 0.000000 11 H 2.497706 3.748071 4.465292 2.722375 2.397502 12 H 4.284124 2.722223 2.397632 3.747992 4.465472 13 C 3.489081 3.187211 3.380742 2.841370 2.640375 14 H 4.286478 3.297350 3.415310 2.783362 2.231954 15 H 3.902520 4.284262 4.428434 3.912556 3.618918 16 C 3.997599 2.841549 2.640406 3.187716 3.381553 17 H 4.907673 2.784215 2.232458 3.298755 3.417124 18 H 4.559227 3.912796 3.619302 4.284630 4.429150 19 O 3.083477 2.264910 3.318957 1.405131 2.065988 20 O 3.907788 1.405137 2.066005 2.264903 3.318942 21 C 3.368891 2.288802 3.256347 2.288796 3.256329 22 H 4.360580 3.013657 3.880395 3.013627 3.880321 23 H 2.749277 2.974893 3.910767 2.974912 3.910800 11 12 13 14 15 11 H 0.000000 12 H 4.909260 0.000000 13 C 2.205587 3.526996 0.000000 14 H 2.483099 4.185761 1.105362 0.000000 15 H 2.595598 4.219780 1.114159 1.762907 0.000000 16 C 3.527038 2.205613 1.543039 2.188998 2.172480 17 H 4.186358 2.482921 2.188992 2.313538 2.884727 18 H 4.219265 2.595917 2.172478 2.885205 2.254193 19 O 2.991186 4.516834 3.873843 3.965858 4.840837 20 O 4.517309 2.990617 4.313583 4.596137 5.356773 21 C 4.127078 4.126355 4.650485 4.926874 5.640696 22 H 5.010614 5.009925 5.625203 5.776737 6.644525 23 H 4.162218 4.161280 4.821171 5.306858 5.688967 16 17 18 19 20 16 C 0.000000 17 H 1.105357 0.000000 18 H 1.114166 1.762922 0.000000 19 O 4.313860 4.597297 5.356741 0.000000 20 O 3.873845 3.966331 4.840786 2.334047 0.000000 21 C 4.650542 4.927605 5.640475 1.456223 1.456222 22 H 5.625312 5.777574 6.644413 2.078794 2.078785 23 H 4.821063 5.307308 5.688420 2.082996 2.083008 21 22 23 21 C 0.000000 22 H 1.097100 0.000000 23 H 1.097463 1.866368 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): 1.9056245 1.0502487 0.9696619 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 379.8908633677 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000106 0.000000 0.000067 Rot= 1.000000 0.000000 0.000044 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) = -0.255611249166E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-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 -0.000502689 0.001207899 0.000171060 2 6 -0.014627521 0.004802505 0.010889836 3 6 -0.014627820 -0.004800556 0.010884581 4 6 -0.000505516 -0.001209686 0.000171745 5 1 0.000617884 -0.000146631 -0.000276167 6 1 0.000617123 0.000146197 -0.000275587 7 6 0.013961835 -0.000815280 -0.013850280 8 1 0.000172257 0.000129647 0.000106975 9 6 0.013959995 0.000812438 -0.013846192 10 1 0.000172155 -0.000129895 0.000107197 11 1 -0.001588248 -0.000476257 0.001053180 12 1 -0.001588010 0.000476496 0.001053647 13 6 -0.001852145 -0.000150485 0.001440097 14 1 0.000853127 0.000064812 0.000215159 15 1 -0.000541769 0.000110955 -0.000988411 16 6 -0.001851031 0.000151244 0.001433757 17 1 0.000853956 -0.000065621 0.000213615 18 1 -0.000542554 -0.000109779 -0.000989766 19 8 0.002552566 -0.000347859 0.000685102 20 8 0.002547525 0.000349326 0.000688813 21 6 0.001694614 0.000000371 0.000908979 22 1 0.000169506 0.000000201 0.000148366 23 1 0.000054760 -0.000000041 0.000054293 ------------------------------------------------------------------- Cartesian Forces: Max 0.014627820 RMS 0.004710736 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 = 0.000001393 at pt 34 Maximum DWI gradient std dev = 0.003065196 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 1.80474 # 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 -0.644258 0.726941 1.440986 2 6 0 -1.137897 1.395503 0.377669 3 6 0 -1.138240 -1.395544 0.377315 4 6 0 -0.644516 -0.727355 1.440827 5 1 0 -0.102935 1.232012 2.236792 6 1 0 -0.103471 -1.232783 2.236600 7 6 0 0.691409 0.675079 -1.063605 8 1 0 0.208379 1.446919 -1.623110 9 6 0 0.691482 -0.675225 -1.063525 10 1 0 0.208583 -1.447191 -1.622971 11 1 0 -0.960309 -2.460189 0.237586 12 1 0 -0.959619 2.460105 0.238079 13 6 0 -2.123444 -0.771434 -0.572290 14 1 0 -1.997186 -1.155411 -1.601299 15 1 0 -3.129473 -1.126095 -0.250442 16 6 0 -2.123572 0.771855 -0.571742 17 1 0 -1.998070 1.156575 -1.600561 18 1 0 -3.129448 1.126114 -0.248949 19 8 0 1.719823 -1.167226 -0.242347 20 8 0 1.719801 1.167273 -0.242596 21 6 0 2.376527 0.000091 0.329816 22 1 0 3.423122 0.000073 0.000576 23 1 0 2.203628 0.000194 1.413494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349555 0.000000 3 C 2.424945 2.791047 0.000000 4 C 1.454296 2.424925 1.349555 0.000000 5 H 1.086938 2.134061 3.381356 2.183115 0.000000 6 H 2.183110 3.381353 2.134052 1.086940 2.464795 7 C 2.838957 2.437753 3.116304 3.166023 3.440026 8 H 3.260989 2.412098 3.727557 3.852611 3.878395 9 C 3.165888 3.116340 2.437778 2.838906 3.893680 10 H 3.852535 3.727798 2.411999 3.260798 4.708816 11 H 3.421383 3.862321 1.088418 2.133126 4.285354 12 H 2.133143 1.088415 3.862295 3.421374 2.497394 13 C 2.913143 2.563072 1.503958 2.498362 3.998399 14 H 3.824808 3.340936 2.170337 3.356706 4.900909 15 H 3.531426 3.274043 2.105158 3.032227 4.572410 16 C 2.498292 1.503953 2.563046 2.913018 3.490356 17 H 3.356844 2.170340 3.341349 3.825094 4.280480 18 H 3.031730 2.105112 3.273511 3.530663 3.917895 19 O 3.465597 3.888260 2.933366 2.935415 3.901913 20 O 2.935492 2.933130 3.888537 3.466053 3.077974 21 C 3.299720 3.781618 3.782015 3.300033 3.361832 22 H 4.375694 4.784592 4.784946 4.375975 4.353322 23 H 2.939280 3.766378 3.766940 2.939727 2.741428 6 7 8 9 10 6 H 0.000000 7 C 3.893986 0.000000 8 H 4.709078 1.068691 0.000000 9 C 3.440006 1.350304 2.247225 0.000000 10 H 3.878097 2.247230 2.894111 1.068693 0.000000 11 H 2.497349 3.775074 4.482580 2.758152 2.419534 12 H 4.285382 2.758005 2.419667 3.774996 4.482763 13 C 3.490414 3.202685 3.385663 2.859086 2.645548 14 H 4.280374 3.296718 3.411322 2.783651 2.225089 15 H 3.918347 4.301698 4.432367 3.932440 3.623473 16 C 3.998270 2.859268 2.645578 3.203188 3.386472 17 H 4.901258 2.784503 2.225585 3.298119 3.413125 18 H 4.571529 3.932689 3.623855 4.302076 4.433089 19 O 3.077967 2.264109 3.320350 1.404950 2.065999 20 O 3.902691 1.404955 2.066015 2.264103 3.320337 21 C 3.362468 2.288417 3.257007 2.288411 3.256990 22 H 4.353918 3.008384 3.881275 3.008355 3.881204 23 H 2.742342 2.979647 3.910882 2.979664 3.910914 11 12 13 14 15 11 H 0.000000 12 H 4.920295 0.000000 13 C 2.204695 3.529027 0.000000 14 H 2.481745 4.187100 1.105549 0.000000 15 H 2.592924 4.219924 1.114211 1.762881 0.000000 16 C 3.529066 2.204719 1.543289 2.188678 2.171931 17 H 4.187687 2.481565 2.188670 2.311986 2.883310 18 H 4.219413 2.593239 2.171930 2.883785 2.252209 19 O 3.014166 4.535168 3.877656 3.957656 4.849478 20 O 4.535642 3.013595 4.317153 4.588782 5.364239 21 C 4.146800 4.146077 4.653899 4.918714 5.649870 22 H 5.032249 5.031559 5.629191 5.768959 6.653403 23 H 4.176929 4.175990 4.823100 5.298229 5.699050 16 17 18 19 20 16 C 0.000000 17 H 1.105544 0.000000 18 H 1.114218 1.762895 0.000000 19 O 4.317432 4.589937 5.364222 0.000000 20 O 3.877655 3.958124 4.849427 2.334499 0.000000 21 C 4.653957 4.919442 5.649659 1.456454 1.456454 22 H 5.629299 5.769789 6.653300 2.079141 2.079132 23 H 4.822995 5.298680 5.698518 2.082966 2.082978 21 22 23 21 C 0.000000 22 H 1.097161 0.000000 23 H 1.097384 1.866415 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): 1.8978419 1.0445100 0.9653773 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 379.4489485311 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000114 0.000000 0.000048 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.285032939698E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.61D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-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 -0.000485537 0.000890179 0.000256632 2 6 -0.013600930 0.004090417 0.010024575 3 6 -0.013601387 -0.004088949 0.010020307 4 6 -0.000487713 -0.000892048 0.000257454 5 1 0.000505651 -0.000117231 -0.000232647 6 1 0.000505052 0.000116866 -0.000232131 7 6 0.013030629 -0.000549042 -0.012742119 8 1 0.000332268 0.000091443 -0.000094977 9 6 0.013029172 0.000546343 -0.012738666 10 1 0.000332089 -0.000091695 -0.000094656 11 1 -0.001637872 -0.000449027 0.001095667 12 1 -0.001637623 0.000449278 0.001096130 13 6 -0.002089745 -0.000133585 0.001471208 14 1 0.000829835 0.000076387 0.000227640 15 1 -0.000517638 0.000078799 -0.000970704 16 6 -0.002088934 0.000134684 0.001465242 17 1 0.000830561 -0.000077083 0.000226168 18 1 -0.000518397 -0.000077646 -0.000971913 19 8 0.002702441 -0.000232678 0.000413608 20 8 0.002697628 0.000233967 0.000417207 21 6 0.001658605 0.000000463 0.000889843 22 1 0.000172576 0.000000197 0.000164770 23 1 0.000039267 -0.000000039 0.000051361 ------------------------------------------------------------------- Cartesian Forces: Max 0.013601387 RMS 0.004367262 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 = 0.000000799 at pt 34 Maximum DWI gradient std dev = 0.002548279 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.06261 # 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 -0.644782 0.727788 1.441283 2 6 0 -1.151918 1.399517 0.387970 3 6 0 -1.152263 -1.399557 0.387612 4 6 0 -0.645042 -0.728205 1.441125 5 1 0 -0.097052 1.230749 2.234221 6 1 0 -0.097595 -1.231524 2.234034 7 6 0 0.704875 0.674490 -1.076650 8 1 0 0.213167 1.448167 -1.625406 9 6 0 0.704945 -0.674638 -1.076566 10 1 0 0.213368 -1.448442 -1.625263 11 1 0 -0.981194 -2.465754 0.251582 12 1 0 -0.980501 2.465673 0.252080 13 6 0 -2.125751 -0.771543 -0.570713 14 1 0 -1.986823 -1.154482 -1.598707 15 1 0 -3.136283 -1.125419 -0.262443 16 6 0 -2.125879 0.771966 -0.570171 17 1 0 -1.987698 1.155639 -1.597988 18 1 0 -3.136267 1.125452 -0.260964 19 8 0 1.722051 -1.167382 -0.242119 20 8 0 1.722025 1.167429 -0.242365 21 6 0 2.378275 0.000091 0.330757 22 1 0 3.425338 0.000076 0.002782 23 1 0 2.203995 0.000194 1.414135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348286 0.000000 3 C 2.427624 2.799074 0.000000 4 C 1.455993 2.427603 1.348287 0.000000 5 H 1.087073 2.133042 3.382594 2.183299 0.000000 6 H 2.183294 3.382592 2.133034 1.087076 2.462273 7 C 2.857342 2.473551 3.145583 3.182612 3.451721 8 H 3.264906 2.433004 3.745153 3.857037 3.878174 9 C 3.182472 3.145620 2.473569 2.857290 3.903205 10 H 3.856956 3.745395 2.432900 3.264712 4.708507 11 H 3.424511 3.871442 1.088368 2.132390 4.286805 12 H 2.132406 1.088365 3.871417 3.424502 2.496879 13 C 2.913656 2.565331 1.503485 2.498373 3.999056 14 H 3.819104 3.341685 2.168413 3.350025 4.894067 15 H 3.541841 3.276590 2.105721 3.044044 4.584952 16 C 2.498309 1.503481 2.565304 2.913538 3.491595 17 H 3.350171 2.168417 3.342092 3.819398 4.273875 18 H 3.043564 2.105675 3.276064 3.541095 3.933684 19 O 3.468056 3.904571 2.951634 2.937570 3.897746 20 O 2.937641 2.951395 3.904845 3.468512 3.073520 21 C 3.301771 3.797885 3.798282 3.302088 3.356328 22 H 4.377755 4.801883 4.802239 4.378039 4.347541 23 H 2.940351 3.777998 3.778560 2.940800 2.735256 6 7 8 9 10 6 H 0.000000 7 C 3.903521 0.000000 8 H 4.708779 1.068403 0.000000 9 C 3.451705 1.349128 2.247081 0.000000 10 H 3.877877 2.247086 2.896609 1.068405 0.000000 11 H 2.496836 3.803703 4.502040 2.795557 2.446313 12 H 4.286832 2.795416 2.446450 3.803627 4.502225 13 C 3.491648 3.218606 3.392644 2.877173 2.653629 14 H 4.273759 3.295894 3.407998 2.783612 2.219900 15 H 3.934118 4.319386 4.438449 3.952345 3.630673 16 C 3.998934 2.877357 2.653659 3.219109 3.393450 17 H 4.894428 2.784465 2.220391 3.297290 3.409791 18 H 4.584090 3.952604 3.631055 4.319774 4.439178 19 O 3.073526 2.263533 3.321342 1.404850 2.065964 20 O 3.898532 1.404854 2.065979 2.263527 3.321331 21 C 3.356974 2.288204 3.257482 2.288198 3.257466 22 H 4.348148 3.003487 3.881496 3.003460 3.881429 23 H 2.736180 2.984300 3.911372 2.984315 3.911404 11 12 13 14 15 11 H 0.000000 12 H 4.931427 0.000000 13 C 2.203753 3.531027 0.000000 14 H 2.480784 4.188510 1.105764 0.000000 15 H 2.589426 4.219961 1.114196 1.762868 0.000000 16 C 3.531063 2.203777 1.543509 2.188246 2.171562 17 H 4.189086 2.480602 2.188237 2.310121 2.882039 18 H 4.219455 2.589736 2.171561 2.882512 2.250871 19 O 3.039251 4.554899 3.882041 3.949207 4.858558 20 O 4.555370 3.038677 4.321205 4.581101 5.372217 21 C 4.168056 4.167332 4.657716 4.910188 5.659418 22 H 5.055665 5.054972 5.633728 5.761012 6.662729 23 H 4.192595 4.191655 4.825132 5.288992 5.709333 16 17 18 19 20 16 C 0.000000 17 H 1.105760 0.000000 18 H 1.114202 1.762882 0.000000 19 O 4.321487 4.582253 5.372215 0.000000 20 O 3.882037 3.949671 4.858509 2.334811 0.000000 21 C 4.657775 4.910913 5.659218 1.456643 1.456644 22 H 5.633835 5.761836 6.662635 2.079452 2.079444 23 H 4.825029 5.289445 5.708814 2.082949 2.082961 21 22 23 21 C 0.000000 22 H 1.097228 0.000000 23 H 1.097307 1.866440 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): 1.8902586 1.0385747 0.9609979 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 378.9964158113 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 0.000067 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) = -0.312371906979E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=2.61D-08 Max=2.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-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 -0.000491826 0.000654398 0.000308414 2 6 -0.012531983 0.003398572 0.009153599 3 6 -0.012532568 -0.003397513 0.009150236 4 6 -0.000493432 -0.000656300 0.000309344 5 1 0.000403018 -0.000090629 -0.000191628 6 1 0.000402561 0.000090328 -0.000191179 7 6 0.012055760 -0.000370415 -0.011571443 8 1 0.000446278 0.000063058 -0.000244435 9 6 0.012054605 0.000367900 -0.011568577 10 1 0.000446059 -0.000063298 -0.000244063 11 1 -0.001636203 -0.000405937 0.001100726 12 1 -0.001635955 0.000406186 0.001101172 13 6 -0.002245324 -0.000109512 0.001457334 14 1 0.000786155 0.000082710 0.000236309 15 1 -0.000482114 0.000050179 -0.000928067 16 6 -0.002244730 0.000110867 0.001451762 17 1 0.000786797 -0.000083304 0.000234931 18 1 -0.000482829 -0.000049072 -0.000929150 19 8 0.002805196 -0.000133730 0.000135600 20 8 0.002800612 0.000134834 0.000139039 21 6 0.001597751 0.000000524 0.000862141 22 1 0.000172980 0.000000193 0.000180663 23 1 0.000019190 -0.000000037 0.000047272 ------------------------------------------------------------------- Cartesian Forces: Max 0.012532568 RMS 0.004012670 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 = 0.000000418 at pt 34 Maximum DWI gradient std dev = 0.002304524 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 2.32049 # 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 -0.645366 0.728457 1.441667 2 6 0 -1.165891 1.403097 0.398133 3 6 0 -1.166236 -1.403136 0.397771 4 6 0 -0.645627 -0.728876 1.441510 5 1 0 -0.092019 1.229708 2.231950 6 1 0 -0.092568 -1.230487 2.231769 7 6 0 0.718337 0.674051 -1.089444 8 1 0 0.219728 1.449069 -1.629557 9 6 0 0.718407 -0.674202 -1.089357 10 1 0 0.219925 -1.449347 -1.629408 11 1 0 -1.003527 -2.471220 0.266609 12 1 0 -1.002830 2.471143 0.267113 13 6 0 -2.128394 -0.771631 -0.569034 14 1 0 -1.976276 -1.153436 -1.595837 15 1 0 -3.143168 -1.125048 -0.274745 16 6 0 -2.128520 0.772055 -0.568499 17 1 0 -1.977144 1.154586 -1.595136 18 1 0 -3.143163 1.125096 -0.273280 19 8 0 1.724543 -1.167474 -0.242110 20 8 0 1.724513 1.167522 -0.242353 21 6 0 2.380092 0.000092 0.331743 22 1 0 3.427735 0.000078 0.005392 23 1 0 2.204093 0.000193 1.414768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.429961 2.806233 0.000000 4 C 1.457333 2.429942 1.347238 0.000000 5 H 1.087195 2.132170 3.383788 2.183421 0.000000 6 H 2.183417 3.383786 2.132162 1.087197 2.460195 7 C 2.875616 2.508926 3.174607 3.199114 3.463682 8 H 3.271098 2.456335 3.763778 3.863124 3.880276 9 C 3.198970 3.174646 2.508939 2.875563 3.913150 10 H 3.863037 3.764020 2.456224 3.270901 4.710067 11 H 3.427386 3.879948 1.088339 2.131725 4.288390 12 H 2.131739 1.088336 3.879924 3.427378 2.496262 13 C 2.914198 2.567346 1.503083 2.498542 3.999711 14 H 3.813039 3.341931 2.166331 3.343105 4.886896 15 H 3.552544 3.279316 2.106626 3.056173 4.597598 16 C 2.498482 1.503080 2.567318 2.914086 3.492750 17 H 3.343260 2.166336 3.342333 3.813342 4.266840 18 H 3.055708 2.106581 3.278797 3.551816 3.949253 19 O 3.470753 3.920759 2.970116 2.940179 3.894528 20 O 2.940243 2.969874 3.921030 3.471208 3.070152 21 C 3.303913 3.814030 3.814426 3.304232 3.351727 22 H 4.379905 4.819139 4.819496 4.380193 4.342605 23 H 2.941174 3.789258 3.789820 2.941626 2.729766 6 7 8 9 10 6 H 0.000000 7 C 3.913475 0.000000 8 H 4.710348 1.068169 0.000000 9 C 3.463670 1.348252 2.246947 0.000000 10 H 3.879979 2.246952 2.898416 1.068171 0.000000 11 H 2.496221 3.833592 4.523324 2.834251 2.477083 12 H 4.288416 2.834114 2.477224 3.833518 4.523512 13 C 3.492797 3.234918 3.401454 2.895600 2.664262 14 H 4.266715 3.295009 3.405378 2.783434 2.216302 15 H 3.949670 4.337247 4.446421 3.972231 3.640148 16 C 3.999597 2.895787 2.664293 3.235420 3.402257 17 H 4.887269 2.784287 2.216789 3.296402 3.407162 18 H 4.596756 3.972499 3.640533 4.337646 4.447157 19 O 3.070170 2.263104 3.322013 1.404797 2.065895 20 O 3.895319 1.404802 2.065909 2.263098 3.322004 21 C 3.352382 2.288105 3.257822 2.288099 3.257807 22 H 4.343222 2.998957 3.881229 2.998931 3.881166 23 H 2.730699 2.988751 3.912143 2.988765 3.912173 11 12 13 14 15 11 H 0.000000 12 H 4.942363 0.000000 13 C 2.202778 3.532933 0.000000 14 H 2.480222 4.189958 1.106001 0.000000 15 H 2.585209 4.219863 1.114127 1.762874 0.000000 16 C 3.532966 2.202799 1.543685 2.187719 2.171359 17 H 4.190524 2.480036 2.187709 2.308022 2.880933 18 H 4.219362 2.585515 2.171359 2.881404 2.250145 19 O 3.066092 4.575741 3.886990 3.940664 4.868006 20 O 4.576210 3.065516 4.325728 4.573249 5.380637 21 C 4.190525 4.189801 4.661909 4.901442 5.669230 22 H 5.080516 5.079819 5.638800 5.753074 6.672418 23 H 4.208917 4.207976 4.827176 5.279213 5.719600 16 17 18 19 20 16 C 0.000000 17 H 1.105996 0.000000 18 H 1.114133 1.762888 0.000000 19 O 4.326014 4.574399 5.380651 0.000000 20 O 3.886982 3.941124 4.867959 2.334996 0.000000 21 C 4.661968 4.902165 5.669041 1.456798 1.456799 22 H 5.638907 5.753894 6.672332 2.079735 2.079728 23 H 4.827075 5.279667 5.719096 2.082945 2.082956 21 22 23 21 C 0.000000 22 H 1.097297 0.000000 23 H 1.097232 1.866452 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): 1.8829234 1.0324627 0.9565316 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 378.5364253700 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 0.000076 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) = -0.337575690699E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.92D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=3.59D-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 -0.000519823 0.000481329 0.000341116 2 6 -0.011472516 0.002764826 0.008306829 3 6 -0.011473195 -0.002764087 0.008304248 4 6 -0.000520942 -0.000483215 0.000342101 5 1 0.000313246 -0.000067826 -0.000154846 6 1 0.000312914 0.000067579 -0.000154461 7 6 0.011080627 -0.000250969 -0.010406558 8 1 0.000520687 0.000042950 -0.000346586 9 6 0.011079720 0.000248661 -0.010404207 10 1 0.000520452 -0.000043174 -0.000346200 11 1 -0.001593116 -0.000353331 0.001075872 12 1 -0.001592875 0.000353563 0.001076291 13 6 -0.002331557 -0.000083875 0.001411565 14 1 0.000727997 0.000084211 0.000241245 15 1 -0.000440982 0.000027439 -0.000868302 16 6 -0.002331107 0.000085394 0.001406390 17 1 0.000728570 -0.000084715 0.000239974 18 1 -0.000441642 -0.000026396 -0.000869272 19 8 0.002875640 -0.000056847 -0.000133180 20 8 0.002871298 0.000057774 -0.000129935 21 6 0.001519127 0.000000559 0.000829592 22 1 0.000171283 0.000000187 0.000195910 23 1 -0.000003806 -0.000000037 0.000042414 ------------------------------------------------------------------- Cartesian Forces: Max 0.011473195 RMS 0.003663761 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 = 0.000000172 at pt 34 Maximum DWI gradient std dev = 0.002272619 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 2.57837 # 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 -0.646046 0.728986 1.442130 2 6 0 -1.179822 1.406246 0.408168 3 6 0 -1.180168 -1.406284 0.407803 4 6 0 -0.646309 -0.729407 1.441974 5 1 0 -0.087793 1.228874 2.229969 6 1 0 -0.088346 -1.229656 2.229793 7 6 0 0.731802 0.673719 -1.101963 8 1 0 0.227816 1.449709 -1.635272 9 6 0 0.731871 -0.673873 -1.101873 10 1 0 0.228010 -1.449991 -1.635118 11 1 0 -1.027002 -2.476464 0.282448 12 1 0 -1.026301 2.476390 0.282958 13 6 0 -2.131351 -0.771693 -0.567271 14 1 0 -1.965704 -1.152315 -1.592687 15 1 0 -3.150075 -1.124943 -0.287185 16 6 0 -2.131477 0.772119 -0.566742 17 1 0 -1.966564 1.153458 -1.592005 18 1 0 -3.150079 1.125006 -0.285733 19 8 0 1.727320 -1.167511 -0.242349 20 8 0 1.727286 1.167560 -0.242589 21 6 0 2.381967 0.000092 0.332778 22 1 0 3.430316 0.000081 0.008465 23 1 0 2.203840 0.000193 1.415384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346356 0.000000 3 C 2.431974 2.812530 0.000000 4 C 1.458393 2.431955 1.346357 0.000000 5 H 1.087302 2.131420 3.384912 2.183516 0.000000 6 H 2.183512 3.384911 2.131413 1.087304 2.458530 7 C 2.893774 2.543894 3.203348 3.215520 3.475875 8 H 3.279250 2.481730 3.783289 3.870670 3.884388 9 C 3.215372 3.203387 2.543903 2.893721 3.923451 10 H 3.870577 3.783530 2.481613 3.279050 4.713273 11 H 3.430000 3.887750 1.088329 2.131112 4.290045 12 H 2.131125 1.088326 3.887727 3.429993 2.495586 13 C 2.914766 2.569106 1.502739 2.498841 4.000369 14 H 3.806691 3.341745 2.164145 3.335989 4.879478 15 H 3.563389 3.282122 2.107769 3.068433 4.610216 16 C 2.498786 1.502735 2.569079 2.914661 3.493833 17 H 3.336153 2.164152 3.342144 3.807004 4.259455 18 H 3.067983 2.107725 3.281611 3.562679 3.964485 19 O 3.473764 3.936861 2.988846 2.943296 3.892255 20 O 2.943354 2.988601 3.937128 3.474218 3.067868 21 C 3.306178 3.830052 3.830449 3.306500 3.347978 22 H 4.382172 4.836366 4.836724 4.382462 4.338445 23 H 2.941718 3.800085 3.800646 2.942171 2.724846 6 7 8 9 10 6 H 0.000000 7 C 3.923784 0.000000 8 H 4.713564 1.067980 0.000000 9 C 3.475867 1.347592 2.246817 0.000000 10 H 3.884091 2.246821 2.899700 1.067981 0.000000 11 H 2.495548 3.864407 4.546104 2.873902 2.511127 12 H 4.290071 2.873770 2.511273 3.864335 4.546293 13 C 3.493876 3.251578 3.411880 2.914345 2.677119 14 H 4.259320 3.294200 3.403509 2.783292 2.214225 15 H 3.964886 4.355229 4.456043 3.992077 3.651580 16 C 4.000262 2.914534 2.677153 3.252079 3.412679 17 H 4.879864 2.784146 2.214710 3.295591 3.405284 18 H 4.609394 3.992354 3.651967 4.355638 4.456785 19 O 3.067897 2.262769 3.322437 1.404770 2.065800 20 O 3.893050 1.404774 2.065813 2.262763 3.322430 21 C 3.348641 2.288078 3.258063 2.288072 3.258049 22 H 4.339071 2.994798 3.880631 2.994774 3.880571 23 H 2.725786 2.992920 3.913090 2.992932 3.913119 11 12 13 14 15 11 H 0.000000 12 H 4.952855 0.000000 13 C 2.201784 3.534695 0.000000 14 H 2.480053 4.191422 1.106250 0.000000 15 H 2.580413 4.219606 1.114016 1.762900 0.000000 16 C 3.534725 2.201805 1.543812 2.187119 2.171299 17 H 4.191979 2.479865 2.187108 2.305773 2.879994 18 H 4.219109 2.580713 2.171299 2.880463 2.249950 19 O 3.094359 4.597433 3.892504 3.932184 4.877786 20 O 4.597900 3.093780 4.330727 4.565387 5.389453 21 C 4.213898 4.213173 4.666453 4.892617 5.679221 22 H 5.106469 5.105770 5.644399 5.745323 6.682412 23 H 4.225602 4.224661 4.829142 5.268953 5.729666 16 17 18 19 20 16 C 0.000000 17 H 1.106245 0.000000 18 H 1.114023 1.762914 0.000000 19 O 4.331017 4.566536 5.389484 0.000000 20 O 3.892493 3.932639 4.877741 2.335072 0.000000 21 C 4.666513 4.893339 5.679042 1.456926 1.456927 22 H 5.644506 5.746137 6.682335 2.079994 2.079987 23 H 4.829044 5.269410 5.729176 2.082950 2.082961 21 22 23 21 C 0.000000 22 H 1.097367 0.000000 23 H 1.097163 1.866458 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): 1.8758625 1.0261866 0.9519791 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 378.0710061006 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 0.000084 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) = -0.360666082625E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.53D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.46D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-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 -0.000567513 0.000354854 0.000363723 2 6 -0.010449801 0.002207477 0.007500254 3 6 -0.010450539 -0.002206982 0.007498330 4 6 -0.000568237 -0.000356691 0.000364715 5 1 0.000236985 -0.000049175 -0.000123005 6 1 0.000236756 0.000048978 -0.000122684 7 6 0.010130879 -0.000170764 -0.009288698 8 1 0.000563195 0.000029135 -0.000409690 9 6 0.010130178 0.000168669 -0.009286784 10 1 0.000562959 -0.000029338 -0.000409309 11 1 -0.001518569 -0.000296736 0.001028549 12 1 -0.001518341 0.000296959 0.001028933 13 6 -0.002362364 -0.000060591 0.001346287 14 1 0.000660653 0.000081799 0.000242666 15 1 -0.000398301 0.000011039 -0.000797817 16 6 -0.002362004 0.000062196 0.001341526 17 1 0.000661164 -0.000082232 0.000241512 18 1 -0.000398891 -0.000010071 -0.000798693 19 8 0.002923738 -0.000002704 -0.000382558 20 8 0.002919645 0.000003468 -0.000379524 21 6 0.001428648 0.000000564 0.000794876 22 1 0.000167915 0.000000182 0.000210313 23 1 -0.000028153 -0.000000035 0.000037077 ------------------------------------------------------------------- Cartesian Forces: Max 0.010450539 RMS 0.003330022 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 = 0.000000013 at pt 33 Maximum DWI gradient std dev = 0.002389130 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 2.83626 # 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 -0.646867 0.729405 1.442675 2 6 0 -1.193720 1.408979 0.418081 3 6 0 -1.194067 -1.409016 0.417714 4 6 0 -0.647131 -0.729829 1.442521 5 1 0 -0.084327 1.228224 2.228266 6 1 0 -0.084883 -1.229009 2.228094 7 6 0 0.745277 0.673467 -1.114191 8 1 0 0.237222 1.450156 -1.642291 9 6 0 0.745345 -0.673623 -1.114099 10 1 0 0.237412 -1.450441 -1.642130 11 1 0 -1.051325 -2.481387 0.298894 12 1 0 -1.050620 2.481316 0.299410 13 6 0 -2.134608 -0.771731 -0.565432 14 1 0 -1.955251 -1.151159 -1.589258 15 1 0 -3.156970 -1.125053 -0.299617 16 6 0 -2.134733 0.772159 -0.564910 17 1 0 -1.956103 1.152296 -1.588595 18 1 0 -3.156984 1.125132 -0.298178 19 8 0 1.730409 -1.167506 -0.242858 20 8 0 1.730370 1.167556 -0.243095 21 6 0 2.383895 0.000093 0.333865 22 1 0 3.433087 0.000084 0.012066 23 1 0 2.203156 0.000192 1.415975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345608 0.000000 3 C 2.433684 2.817995 0.000000 4 C 1.459234 2.433667 1.345609 0.000000 5 H 1.087394 2.130774 3.385951 2.183602 0.000000 6 H 2.183597 3.385949 2.130767 1.087396 2.457234 7 C 2.911831 2.578477 3.231799 3.231843 3.488269 8 H 3.289090 2.508869 3.803561 3.879494 3.890226 9 C 3.231692 3.231838 2.578482 2.911778 3.934054 10 H 3.879395 3.803799 2.508746 3.288886 4.717916 11 H 3.432347 3.894795 1.088335 2.130542 4.291710 12 H 2.130555 1.088332 3.894773 3.432340 2.494884 13 C 2.915352 2.570615 1.502440 2.499244 4.001028 14 H 3.800132 3.341204 2.161903 3.328720 4.871890 15 H 3.574243 3.284929 2.109072 3.080672 4.622688 16 C 2.499194 1.502437 2.570589 2.915254 3.494852 17 H 3.328893 2.161911 3.341601 3.800456 4.251792 18 H 3.080236 2.109029 3.284425 3.573552 3.979292 19 O 3.477173 3.952928 3.007863 2.946991 3.890918 20 O 2.947042 3.007614 3.953192 3.477626 3.066664 21 C 3.308606 3.845956 3.846353 3.308930 3.345023 22 H 4.384584 4.853574 4.853934 4.384878 4.334982 23 H 2.941954 3.810412 3.810973 2.942409 2.720378 6 7 8 9 10 6 H 0.000000 7 C 3.934394 0.000000 8 H 4.718216 1.067827 0.000000 9 C 3.488265 1.347089 2.246689 0.000000 10 H 3.889929 2.246693 2.900597 1.067829 0.000000 11 H 2.494849 3.895855 4.570074 2.914203 2.547797 12 H 4.291735 2.914075 2.547947 3.895785 4.570265 13 C 3.494891 3.268557 3.423738 2.933392 2.691915 14 H 4.251648 3.293599 3.402439 2.783349 2.213625 15 H 3.979679 4.373298 4.467104 4.011886 3.664703 16 C 4.000929 2.933583 2.691952 3.269058 3.424533 17 H 4.872289 2.784203 2.214109 3.294988 3.404206 18 H 4.621887 4.012171 3.665094 4.373719 4.467853 19 O 3.066704 2.262496 3.322676 1.404754 2.065685 20 O 3.891716 1.404758 2.065697 2.262491 3.322670 21 C 3.345693 2.288093 3.258232 2.288087 3.258220 22 H 4.335617 2.991024 3.879840 2.991002 3.879784 23 H 2.721323 2.996741 3.914113 2.996751 3.914140 11 12 13 14 15 11 H 0.000000 12 H 4.962703 0.000000 13 C 2.200792 3.536283 0.000000 14 H 2.480263 4.192887 1.106505 0.000000 15 H 2.575189 4.219175 1.113876 1.762947 0.000000 16 C 3.536311 2.200811 1.543890 2.186471 2.171350 17 H 4.193434 2.480071 2.186459 2.303456 2.879213 18 H 4.218681 2.575484 2.171351 2.879679 2.250185 19 O 3.123751 4.619749 3.898595 3.923919 4.887892 20 O 4.620213 3.123169 4.336219 4.557675 5.398643 21 C 4.237889 4.237163 4.671329 4.883848 5.689327 22 H 5.133217 5.132515 5.650525 5.737925 6.692678 23 H 4.242376 4.241433 4.830946 5.258268 5.739371 16 17 18 19 20 16 C 0.000000 17 H 1.106501 0.000000 18 H 1.113882 1.762960 0.000000 19 O 4.336512 4.558822 5.398690 0.000000 20 O 3.898581 3.924371 4.887849 2.335063 0.000000 21 C 4.671390 4.884568 5.689159 1.457032 1.457034 22 H 5.650631 5.738735 6.692610 2.080233 2.080227 23 H 4.830851 5.258728 5.738895 2.082964 2.082974 21 22 23 21 C 0.000000 22 H 1.097433 0.000000 23 H 1.097100 1.866465 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): 1.8690859 1.0197534 0.9473354 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 377.6013019756 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000158 0.000000 0.000031 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) = -0.381710926706E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-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 -0.000632162 0.000262579 0.000381464 2 6 -0.009476895 0.001732221 0.006741296 3 6 -0.009477664 -0.001731893 0.006739897 4 6 -0.000632572 -0.000264322 0.000382418 5 1 0.000173288 -0.000034579 -0.000096029 6 1 0.000173142 0.000034422 -0.000095765 7 6 0.009221830 -0.000116526 -0.008241261 8 1 0.000581162 0.000019778 -0.000442484 9 6 0.009221298 0.000114645 -0.008239711 10 1 0.000580936 -0.000019962 -0.000442123 11 1 -0.001421780 -0.000240572 0.000965405 12 1 -0.001421566 0.000240774 0.000965751 13 6 -0.002350793 -0.000041737 0.001271962 14 1 0.000588535 0.000076625 0.000240894 15 1 -0.000356685 0.000000255 -0.000721574 16 6 -0.002350480 0.000043353 0.001267617 17 1 0.000588994 -0.000076997 0.000239858 18 1 -0.000357207 0.000000629 -0.000722364 19 8 0.002955255 0.000031236 -0.000606476 20 8 0.002951415 -0.000030624 -0.000603670 21 6 0.001331256 0.000000555 0.000759822 22 1 0.000163196 0.000000175 0.000223609 23 1 -0.000052501 -0.000000034 0.000031464 ------------------------------------------------------------------- Cartesian Forces: Max 0.009477664 RMS 0.003016449 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002595471 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 3.09415 # 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 -0.647878 0.729737 1.443308 2 6 0 -1.207586 1.411320 0.427872 3 6 0 -1.207934 -1.411357 0.427504 4 6 0 -0.648142 -0.730163 1.443156 5 1 0 -0.081580 1.227733 2.226825 6 1 0 -0.082139 -1.228521 2.226658 7 6 0 0.758765 0.673272 -1.126125 8 1 0 0.247768 1.450460 -1.650388 9 6 0 0.758832 -0.673431 -1.126030 10 1 0 0.247954 -1.450749 -1.650221 11 1 0 -1.076221 -2.485916 0.315757 12 1 0 -1.075513 2.485849 0.316279 13 6 0 -2.138156 -0.771746 -0.563520 14 1 0 -1.945052 -1.150004 -1.585553 15 1 0 -3.163840 -1.125328 -0.311910 16 6 0 -2.138281 0.772177 -0.563004 17 1 0 -1.945896 1.151135 -1.584908 18 1 0 -3.163864 1.125422 -0.310484 19 8 0 1.733841 -1.167471 -0.243661 20 8 0 1.733798 1.167522 -0.243895 21 6 0 2.385867 0.000094 0.335011 22 1 0 3.436055 0.000087 0.016264 23 1 0 2.201964 0.000191 1.416532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344968 0.000000 3 C 2.435119 2.822678 0.000000 4 C 1.459900 2.435103 1.344969 0.000000 5 H 1.087471 2.130217 3.386891 2.183687 0.000000 6 H 2.183683 3.386890 2.130212 1.087473 2.456254 7 C 2.929816 2.612692 3.259961 3.248110 3.500840 8 H 3.300391 2.537470 3.824487 3.889445 3.897545 9 C 3.247956 3.260000 2.612695 2.929763 3.944916 10 H 3.889339 3.824723 2.537341 3.300183 4.723806 11 H 3.434425 3.901061 1.088353 2.130011 4.293330 12 H 2.130023 1.088351 3.901041 3.434418 2.494182 13 C 2.915945 2.571886 1.502179 2.499723 4.001680 14 H 3.793427 3.340377 2.159640 3.321343 4.864194 15 H 3.584986 3.287673 2.110477 3.092757 4.634911 16 C 2.499678 1.502176 2.571861 2.915855 3.495811 17 H 3.321525 2.159649 3.340772 3.793761 4.243920 18 H 3.092336 2.110434 3.287177 3.584314 3.993605 19 O 3.481070 3.969019 3.027207 2.951344 3.890509 20 O 2.951389 3.026954 3.969280 3.481521 3.066543 21 C 3.311240 3.861747 3.862144 3.311566 3.342806 22 H 4.387181 4.870770 4.871132 4.387477 4.332142 23 H 2.941862 3.820178 3.820740 2.942317 2.716249 6 7 8 9 10 6 H 0.000000 7 C 3.945261 0.000000 8 H 4.724115 1.067704 0.000000 9 C 3.500840 1.346703 2.246564 0.000000 10 H 3.897248 2.246568 2.901209 1.067705 0.000000 11 H 2.494151 3.927679 4.594968 2.954872 2.586519 12 H 4.293353 2.954748 2.586673 3.927611 4.595159 13 C 3.495846 3.285841 3.436876 2.952732 2.708410 14 H 4.243768 3.293332 3.402216 2.783751 2.214476 15 H 3.993978 4.391439 4.479428 4.031670 3.679309 16 C 4.001590 2.952924 2.708450 3.286342 3.437667 17 H 4.864606 2.784606 2.214959 3.294718 3.403974 18 H 4.634131 4.031963 3.679705 4.391871 4.480184 19 O 3.066592 2.262266 3.322778 1.404739 2.065555 20 O 3.891309 1.404742 2.065566 2.262262 3.322774 21 C 3.343483 2.288132 3.258349 2.288126 3.258338 22 H 4.332783 2.987660 3.878979 2.987639 3.878928 23 H 2.717198 3.000160 3.915119 3.000170 3.915145 11 12 13 14 15 11 H 0.000000 12 H 4.971765 0.000000 13 C 2.199821 3.537680 0.000000 14 H 2.480828 4.194339 1.106761 0.000000 15 H 2.569692 4.218569 1.113713 1.763015 0.000000 16 C 3.537705 2.199838 1.543923 2.185800 2.171484 17 H 4.194878 2.480633 2.185788 2.301139 2.878575 18 H 4.218079 2.569981 2.171486 2.879039 2.250750 19 O 3.153996 4.642493 3.905287 3.916022 4.898338 20 O 4.642955 3.153412 4.342228 4.550265 5.408202 21 C 4.262238 4.261511 4.676524 4.875259 5.699503 22 H 5.160479 5.159773 5.657181 5.731041 6.703199 23 H 4.258983 4.258040 4.832508 5.247209 5.748579 16 17 18 19 20 16 C 0.000000 17 H 1.106757 0.000000 18 H 1.113719 1.763027 0.000000 19 O 4.342527 4.551411 5.408266 0.000000 20 O 3.905269 3.916470 4.898296 2.334993 0.000000 21 C 4.676586 4.875978 5.699346 1.457124 1.457125 22 H 5.657287 5.731846 6.703139 2.080454 2.080448 23 H 4.832416 5.247672 5.748116 2.082983 2.082993 21 22 23 21 C 0.000000 22 H 1.097495 0.000000 23 H 1.097045 1.866476 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): 1.8625931 1.0131661 0.9425918 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 377.1277992679 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 0.000094 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) = -0.400806955909E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-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 -0.000710160 0.000195267 0.000397366 2 6 -0.008559171 0.001337118 0.006032363 3 6 -0.008559945 -0.001336901 0.006031372 4 6 -0.000710337 -0.000196883 0.000398242 5 1 0.000120441 -0.000023586 -0.000073325 6 1 0.000120361 0.000023460 -0.000073113 7 6 0.008362668 -0.000079567 -0.007276250 8 1 0.000580906 0.000013437 -0.000452806 9 6 0.008362271 0.000077893 -0.007274995 10 1 0.000580697 -0.000013605 -0.000452473 11 1 -0.001310749 -0.000188016 0.000892001 12 1 -0.001310551 0.000188199 0.000892307 13 6 -0.002308124 -0.000027905 0.001196468 14 1 0.000515088 0.000069822 0.000236277 15 1 -0.000317653 -0.000006133 -0.000643251 16 6 -0.002307827 0.000029470 0.001192542 17 1 0.000515501 -0.000070143 0.000235358 18 1 -0.000318104 0.000006929 -0.000643962 19 8 0.002972833 0.000049072 -0.000801687 20 8 0.002969250 -0.000048597 -0.000799117 21 6 0.001231010 0.000000534 0.000725497 22 1 0.000157340 0.000000167 0.000235491 23 1 -0.000075744 -0.000000034 0.000025693 ------------------------------------------------------------------- Cartesian Forces: Max 0.008559945 RMS 0.002725361 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 = 0.000000153 at pt 68 Maximum DWI gradient std dev = 0.002848639 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 3.35204 # 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 -0.649134 0.729998 1.444042 2 6 0 -1.221416 1.413301 0.437538 3 6 0 -1.221766 -1.413337 0.437168 4 6 0 -0.649398 -0.730427 1.443891 5 1 0 -0.079527 1.227373 2.225641 6 1 0 -0.080087 -1.228163 2.225478 7 6 0 0.772272 0.673121 -1.137761 8 1 0 0.259306 1.450660 -1.659372 9 6 0 0.772338 -0.673283 -1.137665 10 1 0 0.259487 -1.450952 -1.659199 11 1 0 -1.101436 -2.490004 0.332859 12 1 0 -1.100723 2.489941 0.333387 13 6 0 -2.141990 -0.771743 -0.561527 14 1 0 -1.935233 -1.148874 -1.581578 15 1 0 -3.170684 -1.125723 -0.323939 16 6 0 -2.142115 0.772176 -0.561018 17 1 0 -1.936070 1.150000 -1.580952 18 1 0 -3.170717 1.125832 -0.322526 19 8 0 1.737651 -1.167417 -0.244780 20 8 0 1.737604 1.167468 -0.245011 21 6 0 2.387879 0.000095 0.336222 22 1 0 3.439226 0.000091 0.021127 23 1 0 2.200191 0.000191 1.417046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344418 0.000000 3 C 2.436306 2.826638 0.000000 4 C 1.460425 2.436292 1.344419 0.000000 5 H 1.087534 2.129740 3.387727 2.183774 0.000000 6 H 2.183770 3.387726 2.129735 1.087536 2.455536 7 C 2.947768 2.646549 3.287841 3.264356 3.513578 8 H 3.312974 2.567287 3.845976 3.900400 3.906148 9 C 3.264199 3.287880 2.646551 2.947716 3.956008 10 H 3.900287 3.846209 2.567154 3.312762 4.730786 11 H 3.436236 3.906551 1.088380 2.129517 4.294859 12 H 2.129527 1.088379 3.906533 3.436231 2.493500 13 C 2.916531 2.572937 1.501949 2.500248 4.002315 14 H 3.786633 3.339327 2.157385 3.313900 4.856450 15 H 3.595507 3.290309 2.111940 3.104572 4.646792 16 C 2.500207 1.501946 2.572914 2.916449 3.496704 17 H 3.314090 2.157396 3.339721 3.786978 4.235904 18 H 3.104163 2.111897 3.289822 3.594854 4.007358 19 O 3.485549 3.985190 3.046913 2.956446 3.891033 20 O 2.956484 3.046655 3.985448 3.485997 3.067519 21 C 3.314132 3.877425 3.877823 3.314460 3.341288 22 H 4.390004 4.887959 4.888324 4.390302 4.329864 23 H 2.941429 3.829323 3.829884 2.941884 2.712364 6 7 8 9 10 6 H 0.000000 7 C 3.956359 0.000000 8 H 4.731103 1.067604 0.000000 9 C 3.513581 1.346405 2.246445 0.000000 10 H 3.905849 2.246449 2.901612 1.067606 0.000000 11 H 2.493472 3.959655 4.620545 2.995655 2.626792 12 H 4.294881 2.995533 2.626951 3.959588 4.620736 13 C 3.496736 3.303423 3.451168 2.972363 2.726408 14 H 4.235744 3.293512 3.402885 2.784634 2.216771 15 H 4.007719 4.409654 4.492878 4.051454 3.695236 16 C 4.002233 2.972557 2.726452 3.303924 3.451955 17 H 4.856875 2.785488 2.217255 3.294896 3.404636 18 H 4.646032 4.051755 3.695636 4.410097 4.493641 19 O 3.067578 2.262069 3.322785 1.404721 2.065415 20 O 3.891833 1.404724 2.065425 2.262065 3.322782 21 C 3.341969 2.288182 3.258429 2.288177 3.258418 22 H 4.330511 2.984734 3.878160 2.984715 3.878112 23 H 2.713316 3.003137 3.916024 3.003145 3.916048 11 12 13 14 15 11 H 0.000000 12 H 4.979945 0.000000 13 C 2.198887 3.538882 0.000000 14 H 2.481717 4.195768 1.107014 0.000000 15 H 2.564066 4.217800 1.113535 1.763102 0.000000 16 C 3.538905 2.198902 1.543919 2.185126 2.171677 17 H 4.196298 2.481519 2.185114 2.298874 2.878066 18 H 4.217313 2.564349 2.171679 2.878527 2.251555 19 O 3.184858 4.665502 3.912608 3.908638 4.909150 20 O 4.665961 3.184271 4.348791 4.543301 5.418141 21 C 4.286715 4.285987 4.682030 4.866969 5.709720 22 H 5.188001 5.187292 5.664379 5.724822 6.713973 23 H 4.275193 4.274249 4.833754 5.235822 5.757171 16 17 18 19 20 16 C 0.000000 17 H 1.107010 0.000000 18 H 1.113541 1.763114 0.000000 19 O 4.349093 4.544447 5.418221 0.000000 20 O 3.912587 3.909082 4.909110 2.334886 0.000000 21 C 4.682093 4.867686 5.709573 1.457204 1.457206 22 H 5.664483 5.725622 6.713921 2.080658 2.080653 23 H 4.833665 5.236288 5.756721 2.083007 2.083017 21 22 23 21 C 0.000000 22 H 1.097550 0.000000 23 H 1.096999 1.866493 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): 1.8563765 1.0064252 0.9377377 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 376.6505203831 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 0.000097 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) = -0.418068897033E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-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 -0.000797115 0.000146138 0.000413279 2 6 -0.007698219 0.001015893 0.005373296 3 6 -0.007698981 -0.001015742 0.005372613 4 6 -0.000797126 -0.000147600 0.000414053 5 1 0.000076518 -0.000015638 -0.000054082 6 1 0.000076487 0.000015538 -0.000053917 7 6 0.007558763 -0.000054250 -0.006398567 8 1 0.000567513 0.000009094 -0.000447056 9 6 0.007558475 0.000052768 -0.006397552 10 1 0.000567326 -0.000009245 -0.000446757 11 1 -0.001192070 -0.000141132 0.000812784 12 1 -0.001191890 0.000141294 0.000813049 13 6 -0.002243547 -0.000018658 0.001124874 14 1 0.000442843 0.000062338 0.000229163 15 1 -0.000282042 -0.000009403 -0.000565473 16 6 -0.002243246 0.000020129 0.001121369 17 1 0.000443217 -0.000062618 0.000228357 18 1 -0.000282426 0.000010110 -0.000566110 19 8 0.002977122 0.000055237 -0.000966683 20 8 0.002973797 -0.000054878 -0.000964352 21 6 0.001131129 0.000000502 0.000692281 22 1 0.000150483 0.000000157 0.000245628 23 1 -0.000097011 -0.000000033 0.000019804 ------------------------------------------------------------------- Cartesian Forces: Max 0.007698981 RMS 0.002457532 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 = 0.000000190 at pt 68 Maximum DWI gradient std dev = 0.003117121 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 3.60993 # 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 -0.650694 0.730203 1.444892 2 6 0 -1.235196 1.414954 0.447066 3 6 0 -1.235547 -1.414990 0.446695 4 6 0 -0.650958 -0.730634 1.444741 5 1 0 -0.078160 1.227118 2.224715 6 1 0 -0.078721 -1.227910 2.224555 7 6 0 0.785801 0.673004 -1.149104 8 1 0 0.271710 1.450783 -1.669081 9 6 0 0.785867 -0.673169 -1.149007 10 1 0 0.271887 -1.451078 -1.668901 11 1 0 -1.126730 -2.493628 0.350032 12 1 0 -1.126013 2.493568 0.350566 13 6 0 -2.146112 -0.771726 -0.559444 14 1 0 -1.925916 -1.147788 -1.577342 15 1 0 -3.177507 -1.126201 -0.335585 16 6 0 -2.146236 0.772162 -0.558941 17 1 0 -1.926746 1.148908 -1.576733 18 1 0 -3.177549 1.126326 -0.334184 19 8 0 1.741876 -1.167354 -0.246235 20 8 0 1.741825 1.167406 -0.246462 21 6 0 2.389925 0.000096 0.337504 22 1 0 3.442605 0.000094 0.026725 23 1 0 2.197772 0.000190 1.417508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343943 0.000000 3 C 2.437274 2.829944 0.000000 4 C 1.460837 2.437261 1.343944 0.000000 5 H 1.087586 2.129331 3.388456 2.183861 0.000000 6 H 2.183857 3.388455 2.129327 1.087588 2.455027 7 C 2.965738 2.680051 3.315440 3.280627 3.526489 8 H 3.326693 2.598100 3.867943 3.912261 3.915875 9 C 3.280467 3.315478 2.680051 2.965686 3.967320 10 H 3.912141 3.868172 2.597962 3.326478 4.738725 11 H 3.437792 3.911291 1.088414 2.129060 4.296264 12 H 2.129069 1.088412 3.911274 3.437787 2.492855 13 C 2.917093 2.573791 1.501744 2.500787 4.002917 14 H 3.779806 3.338108 2.155164 3.306437 4.848713 15 H 3.605707 3.292808 2.113426 3.116005 4.658240 16 C 2.500750 1.501741 2.573770 2.917018 3.497522 17 H 3.306636 2.155176 3.338501 3.780162 4.227812 18 H 3.115610 2.113385 3.292329 3.605072 4.020490 19 O 3.490705 4.001492 3.067006 2.962394 3.892508 20 O 2.962426 3.066743 4.001747 3.491151 3.069630 21 C 3.317337 3.892985 3.893384 3.317666 3.340448 22 H 4.393103 4.905134 4.905502 4.393403 4.328110 23 H 2.940650 3.837783 3.838345 2.941106 2.708653 6 7 8 9 10 6 H 0.000000 7 C 3.967675 0.000000 8 H 4.739050 1.067523 0.000000 9 C 3.526495 1.346173 2.246332 0.000000 10 H 3.915575 2.246335 2.901861 1.067524 0.000000 11 H 2.492830 3.991584 4.646593 3.036316 2.668171 12 H 4.296283 3.036197 2.668333 3.991519 4.646784 13 C 3.497551 3.321303 3.466511 2.992289 2.745748 14 H 4.227644 3.294249 3.404489 2.786127 2.220520 15 H 4.020838 4.427952 4.507345 4.071268 3.712358 16 C 4.002843 2.992484 2.745796 3.321804 3.467294 17 H 4.849150 2.786980 2.221005 3.295631 3.406231 18 H 4.657500 4.071577 3.712763 4.428406 4.508114 19 O 3.069697 2.261896 3.322728 1.404696 2.065272 20 O 3.893308 1.404699 2.065281 2.261892 3.322726 21 C 3.341133 2.288237 3.258483 2.288232 3.258474 22 H 4.328762 2.982280 3.877478 2.982262 3.877435 23 H 2.709607 3.005635 3.916754 3.005642 3.916775 11 12 13 14 15 11 H 0.000000 12 H 4.987196 0.000000 13 C 2.198007 3.539896 0.000000 14 H 2.482893 4.197159 1.107260 0.000000 15 H 2.558440 4.216890 1.113347 1.763209 0.000000 16 C 3.539917 2.198021 1.543888 2.184465 2.171909 17 H 4.197681 2.482693 2.184453 2.296696 2.877669 18 H 4.216406 2.558717 2.171913 2.878127 2.252527 19 O 3.216122 4.688636 3.920596 3.901914 4.920367 20 O 4.689092 3.215532 4.355943 4.536925 5.428481 21 C 4.311111 4.310383 4.687842 4.859091 5.719956 22 H 5.215554 5.214840 5.672130 5.719413 6.725006 23 H 4.290798 4.289853 4.834617 5.224154 5.765043 16 17 18 19 20 16 C 0.000000 17 H 1.107256 0.000000 18 H 1.113353 1.763221 0.000000 19 O 4.356251 4.538070 5.428577 0.000000 20 O 3.920571 3.902355 4.920328 2.334759 0.000000 21 C 4.687906 4.859807 5.719819 1.457277 1.457279 22 H 5.672234 5.720208 6.724961 2.080846 2.080841 23 H 4.834531 5.224622 5.764606 2.083036 2.083045 21 22 23 21 C 0.000000 22 H 1.097597 0.000000 23 H 1.096964 1.866517 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): 1.8504246 0.9995299 0.9327611 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 376.1691822283 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000196 0.000000 0.000064 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) = -0.433622201699E-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-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 -0.000888182 0.000110262 0.000430381 2 6 -0.006894079 0.000760034 0.004762888 3 6 -0.006894810 -0.000759918 0.004762427 4 6 -0.000888086 -0.000111553 0.000431041 5 1 0.000039772 -0.000010125 -0.000037482 6 1 0.000039777 0.000010044 -0.000037358 7 6 0.006812971 -0.000036868 -0.005608665 8 1 0.000544927 0.000006067 -0.000430192 9 6 0.006812779 0.000035561 -0.005607850 10 1 0.000544764 -0.000006204 -0.000429928 11 1 -0.001070932 -0.000101029 0.000731198 12 1 -0.001070771 0.000101171 0.000731424 13 6 -0.002164271 -0.000013056 0.001059747 14 1 0.000373570 0.000054844 0.000219862 15 1 -0.000250222 -0.000010630 -0.000490088 16 6 -0.002163955 0.000014400 0.001056653 17 1 0.000373907 -0.000055088 0.000219165 18 1 -0.000250543 0.000011251 -0.000490655 19 8 0.002967648 0.000053784 -0.001101045 20 8 0.002964583 -0.000053528 -0.001098953 21 6 0.001034092 0.000000466 0.000659966 22 1 0.000142702 0.000000147 0.000253685 23 1 -0.000115639 -0.000000031 0.000013778 ------------------------------------------------------------------- Cartesian Forces: Max 0.006894810 RMS 0.002212848 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003377458 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 3.86782 # 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 -0.652619 0.730362 1.445877 2 6 0 -1.248902 1.416316 0.456435 3 6 0 -1.249255 -1.416352 0.456063 4 6 0 -0.652883 -0.730796 1.445728 5 1 0 -0.077492 1.226942 2.224062 6 1 0 -0.078052 -1.227736 2.223904 7 6 0 0.799353 0.672913 -1.160160 8 1 0 0.284870 1.450849 -1.679374 9 6 0 0.799419 -0.673080 -1.160060 10 1 0 0.285044 -1.451147 -1.679188 11 1 0 -1.151878 -2.496782 0.367113 12 1 0 -1.151157 2.496725 0.367652 13 6 0 -2.150525 -0.771699 -0.557255 14 1 0 -1.917222 -1.146755 -1.572859 15 1 0 -3.184324 -1.126734 -0.346726 16 6 0 -2.150648 0.772137 -0.556758 17 1 0 -1.918043 1.147871 -1.572267 18 1 0 -3.184374 1.126874 -0.345338 19 8 0 1.746550 -1.167289 -0.248042 20 8 0 1.746495 1.167341 -0.248266 21 6 0 2.392004 0.000097 0.338864 22 1 0 3.446196 0.000098 0.033119 23 1 0 2.194646 0.000189 1.417905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343534 0.000000 3 C 2.438050 2.832669 0.000000 4 C 1.461158 2.438038 1.343534 0.000000 5 H 1.087627 2.128983 3.389078 2.183944 0.000000 6 H 2.183941 3.389078 2.128980 1.087629 2.454677 7 C 2.983781 2.713186 3.342753 3.296974 3.539599 8 H 3.341434 2.629702 3.890305 3.924948 3.926608 9 C 3.296812 3.342791 2.713185 2.983730 3.978861 10 H 3.924822 3.890530 2.629559 3.341215 4.747521 11 H 3.439106 3.915320 1.088450 2.128642 4.297521 12 H 2.128650 1.088449 3.915305 3.439102 2.492261 13 C 2.917610 2.574471 1.501559 2.501310 4.003468 14 H 3.773003 3.336767 2.152995 3.299006 4.841037 15 H 3.615489 3.295152 2.114909 3.126956 4.669169 16 C 2.501277 1.501557 2.574452 2.917544 3.498254 17 H 3.299213 2.153008 3.337160 3.773369 4.219714 18 H 3.126572 2.114868 3.294681 3.614872 4.032932 19 O 3.496635 4.017965 3.087499 2.969286 3.894967 20 O 2.969313 3.087231 4.018217 3.497078 3.072928 21 C 3.320917 3.908414 3.908814 3.321247 3.340289 22 H 4.396528 4.922278 4.922649 4.396831 4.326865 23 H 2.939533 3.845500 3.846061 2.939989 2.705074 6 7 8 9 10 6 H 0.000000 7 C 3.979220 0.000000 8 H 4.747853 1.067456 0.000000 9 C 3.539606 1.345992 2.246224 0.000000 10 H 3.926306 2.246227 2.901997 1.067457 0.000000 11 H 2.492239 4.023286 4.672916 3.076639 2.710248 12 H 4.297539 3.076523 2.710414 4.023222 4.673107 13 C 3.498280 3.339488 3.482818 3.012519 2.766294 14 H 4.219539 3.295647 3.407066 2.788352 2.225743 15 H 4.033270 4.446356 4.522742 4.091152 3.730578 16 C 4.003402 3.012715 2.766345 3.339989 3.483596 17 H 4.841486 2.789204 2.226229 3.297025 3.408800 18 H 4.668450 4.091466 3.730987 4.446820 4.523517 19 O 3.073003 2.261744 3.322630 1.404663 2.065129 20 O 3.895766 1.404666 2.065137 2.261740 3.322628 21 C 3.340977 2.288294 3.258524 2.288289 3.258516 22 H 4.327521 2.980331 3.877022 2.980314 3.876982 23 H 2.706029 3.007627 3.917244 3.007633 3.917263 11 12 13 14 15 11 H 0.000000 12 H 4.993508 0.000000 13 C 2.197195 3.540733 0.000000 14 H 2.484314 4.198497 1.107496 0.000000 15 H 2.552926 4.215870 1.113154 1.763335 0.000000 16 C 3.540751 2.197207 1.543837 2.183826 2.172168 17 H 4.199011 2.484111 2.183814 2.294625 2.877368 18 H 4.215389 2.553197 2.172172 2.877823 2.253608 19 O 3.247592 4.711771 3.929288 3.895996 4.932028 20 O 4.712224 3.246999 4.363727 4.531269 5.439250 21 C 4.335240 4.334510 4.693961 4.851739 5.730201 22 H 5.242924 5.242206 5.680449 5.714953 6.736307 23 H 4.305608 4.304663 4.835038 5.212255 5.772105 16 17 18 19 20 16 C 0.000000 17 H 1.107492 0.000000 18 H 1.113160 1.763346 0.000000 19 O 4.364039 4.532415 5.439362 0.000000 20 O 3.929259 3.896433 4.931990 2.334630 0.000000 21 C 4.694025 4.852454 5.730073 1.457346 1.457348 22 H 5.680552 5.715742 6.736268 2.081019 2.081014 23 H 4.834955 5.212726 5.771681 2.083069 2.083077 21 22 23 21 C 0.000000 22 H 1.097635 0.000000 23 H 1.096941 1.866550 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): 1.8447228 0.9924793 0.9276511 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 375.6833287668 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000211 0.000000 0.000080 Rot= 1.000000 0.000000 0.000102 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) = -0.447597951234E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000978421 0.000083942 0.000449396 2 6 -0.006146367 0.000560149 0.004199711 3 6 -0.006147057 -0.000560047 0.004199411 4 6 -0.000978265 -0.000085058 0.000449937 5 1 0.000008829 -0.000006463 -0.000022851 6 1 0.000008855 0.000006398 -0.000022761 7 6 0.006126355 -0.000024944 -0.004904126 8 1 0.000516145 0.000003920 -0.000405955 9 6 0.006126242 0.000023793 -0.004903477 10 1 0.000516010 -0.000004044 -0.000405730 11 1 -0.000951263 -0.000068078 0.000649871 12 1 -0.000951120 0.000068200 0.000650060 13 6 -0.002075681 -0.000010048 0.001001610 14 1 0.000308443 0.000047740 0.000208682 15 1 -0.000222306 -0.000010617 -0.000418392 16 6 -0.002075354 0.000011253 0.000998917 17 1 0.000308747 -0.000047954 0.000208086 18 1 -0.000222568 0.000011157 -0.000418895 19 8 0.002943451 0.000048035 -0.001205084 20 8 0.002940642 -0.000047866 -0.001203227 21 6 0.000941773 0.000000426 0.000627915 22 1 0.000134041 0.000000139 0.000259344 23 1 -0.000131132 -0.000000032 0.000007559 ------------------------------------------------------------------- Cartesian Forces: Max 0.006147057 RMS 0.001990671 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 = 0.000000215 at pt 68 Maximum DWI gradient std dev = 0.003609694 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 4.12571 # 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 -0.654971 0.730484 1.447023 2 6 0 -1.262503 1.417424 0.465620 3 6 0 -1.262857 -1.417460 0.465247 4 6 0 -0.655234 -0.730921 1.446875 5 1 0 -0.077551 1.226823 2.223707 6 1 0 -0.078110 -1.227619 2.223552 7 6 0 0.812931 0.672841 -1.170935 8 1 0 0.298685 1.450874 -1.690125 9 6 0 0.812996 -0.673011 -1.170834 10 1 0 0.298856 -1.451176 -1.689934 11 1 0 -1.176664 -2.499477 0.383937 12 1 0 -1.175939 2.499423 0.384481 13 6 0 -2.155237 -0.771667 -0.554943 14 1 0 -1.909269 -1.145780 -1.568148 15 1 0 -3.191150 -1.127299 -0.357240 16 6 0 -2.155359 0.772107 -0.554452 17 1 0 -1.910083 1.146891 -1.567572 18 1 0 -3.191208 1.127453 -0.355864 19 8 0 1.751705 -1.167228 -0.250216 20 8 0 1.751645 1.167281 -0.250437 21 6 0 2.394111 0.000098 0.340304 22 1 0 3.449999 0.000101 0.040359 23 1 0 2.190770 0.000188 1.418223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343180 0.000000 3 C 2.438662 2.834883 0.000000 4 C 1.461405 2.438652 1.343181 0.000000 5 H 1.087660 2.128688 3.389597 2.184021 0.000000 6 H 2.184017 3.389596 2.128685 1.087662 2.454442 7 C 3.001959 2.745931 3.369769 3.313455 3.552949 8 H 3.357100 2.661891 3.912976 3.938396 3.938252 9 C 3.313291 3.369806 2.745930 3.001909 3.990658 10 H 3.938264 3.913197 2.661745 3.356877 4.757094 11 H 3.440199 3.918693 1.088486 2.128267 4.298618 12 H 2.128274 1.088485 3.918680 3.440195 2.491731 13 C 2.918068 2.575003 1.501392 2.501788 4.003953 14 H 3.766282 3.335345 2.150895 3.291667 4.833487 15 H 3.624766 3.297331 2.116363 3.137327 4.679496 16 C 2.501759 1.501390 2.574985 2.918009 3.498889 17 H 3.291882 2.150910 3.335738 3.766658 4.211693 18 H 3.136954 2.116323 3.296868 3.624166 4.044616 19 O 3.503430 4.034637 3.108390 2.977220 3.898455 20 O 2.977241 3.108118 4.034886 3.503870 3.077481 21 C 3.324935 3.923690 3.924092 3.325266 3.340835 22 H 4.400334 4.939364 4.939739 4.400638 4.326137 23 H 2.938095 3.852415 3.852976 2.938551 2.701613 6 7 8 9 10 6 H 0.000000 7 C 3.991019 0.000000 8 H 4.757432 1.067400 0.000000 9 C 3.552958 1.345852 2.246123 0.000000 10 H 3.937950 2.246126 2.902050 1.067402 0.000000 11 H 2.491712 4.054592 4.699326 3.116415 2.752641 12 H 4.298634 3.116300 2.752810 4.054529 4.699516 13 C 3.498912 3.357986 3.500009 3.033062 2.787922 14 H 4.211511 3.297807 3.410653 2.791433 2.232468 15 H 4.044944 4.464893 4.538999 4.111144 3.749815 16 C 4.003895 3.033258 2.787977 3.358486 3.500783 17 H 4.833947 2.792284 2.232954 3.299182 3.412380 18 H 4.678795 4.111464 3.750228 4.465366 4.539781 19 O 3.077563 2.261609 3.322509 1.404622 2.064991 20 O 3.899252 1.404625 2.064998 2.261606 3.322508 21 C 3.341525 2.288353 3.258559 2.288348 3.258551 22 H 4.326797 2.978915 3.876866 2.978900 3.876831 23 H 2.702569 3.009093 3.917435 3.009098 3.917453 11 12 13 14 15 11 H 0.000000 12 H 4.998901 0.000000 13 C 2.196458 3.541408 0.000000 14 H 2.485928 4.199766 1.107721 0.000000 15 H 2.547620 4.214777 1.112959 1.763479 0.000000 16 C 3.541424 2.196470 1.543774 2.183216 2.172441 17 H 4.200273 2.485723 2.183204 2.292671 2.877148 18 H 4.214299 2.547886 2.172446 2.877601 2.254752 19 O 3.279083 4.734795 3.938722 3.891033 4.944176 20 O 4.735244 3.278487 4.372181 4.526467 5.450480 21 C 4.358924 4.358193 4.700389 4.845029 5.740448 22 H 5.269910 5.269187 5.689348 5.711574 6.747887 23 H 4.319455 4.318510 4.834968 5.200189 5.778284 16 17 18 19 20 16 C 0.000000 17 H 1.107717 0.000000 18 H 1.112964 1.763490 0.000000 19 O 4.372498 4.527612 5.450607 0.000000 20 O 3.938689 3.891466 4.944138 2.334509 0.000000 21 C 4.700454 4.845742 5.740329 1.457412 1.457413 22 H 5.689449 5.712359 6.747854 2.081176 2.081171 23 H 4.834888 5.200662 5.777871 2.083105 2.083113 21 22 23 21 C 0.000000 22 H 1.097663 0.000000 23 H 1.096931 1.866593 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): 1.8392553 0.9852735 0.9223978 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 375.1924458010 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000228 0.000000 0.000099 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) = -0.460129108617E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=1.18D-02 Max=1.04D-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=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=3.12D-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 -0.001063144 0.000064430 0.000470586 2 6 -0.005454655 0.000406812 0.003682488 3 6 -0.005455288 -0.000406715 0.003682292 4 6 -0.001062965 -0.000065370 0.000471015 5 1 -0.000017296 -0.000004147 -0.000009724 6 1 -0.000017258 0.000004095 -0.000009662 7 6 0.005498583 -0.000016801 -0.004280654 8 1 0.000483444 0.000002368 -0.000377170 9 6 0.005498534 0.000015784 -0.004280139 10 1 0.000483335 -0.000002483 -0.000376981 11 1 -0.000835972 -0.000042141 0.000570798 12 1 -0.000835847 0.000042246 0.000570954 13 6 -0.001981717 -0.000008639 0.000949660 14 1 0.000248258 0.000041203 0.000195895 15 1 -0.000198200 -0.000009922 -0.000351321 16 6 -0.001981376 0.000009696 0.000947344 17 1 0.000248528 -0.000041388 0.000195389 18 1 -0.000198412 0.000010386 -0.000351758 19 8 0.002903526 0.000040473 -0.001279635 20 8 0.002900967 -0.000040368 -0.001278000 21 6 0.000855542 0.000000384 0.000595230 22 1 0.000124537 0.000000126 0.000262305 23 1 -0.000143122 -0.000000030 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.005498583 RMS 0.001790017 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 = 0.000000212 at pt 68 Maximum DWI gradient std dev = 0.003795317 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 4.38359 # 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 -0.657809 0.730577 1.448358 2 6 0 -1.275956 1.418312 0.474586 3 6 0 -1.276312 -1.418347 0.474212 4 6 0 -0.658072 -0.731016 1.448211 5 1 0 -0.078374 1.226743 2.223687 6 1 0 -0.078932 -1.227540 2.223533 7 6 0 0.826532 0.672785 -1.181437 8 1 0 0.313059 1.450870 -1.701218 9 6 0 0.826598 -0.672957 -1.181335 10 1 0 0.313227 -1.451175 -1.701021 11 1 0 -1.200879 -2.501736 0.400343 12 1 0 -1.200150 2.501685 0.400892 13 6 0 -2.160255 -0.771631 -0.552491 14 1 0 -1.902177 -1.144865 -1.563236 15 1 0 -3.198008 -1.127878 -0.367006 16 6 0 -2.160377 0.772075 -0.552005 17 1 0 -1.902984 1.145972 -1.562676 18 1 0 -3.198072 1.128045 -0.365641 19 8 0 1.757366 -1.167176 -0.252764 20 8 0 1.757301 1.167228 -0.252982 21 6 0 2.396248 0.000099 0.341825 22 1 0 3.454007 0.000105 0.048478 23 1 0 2.186113 0.000188 1.418443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342877 0.000000 3 C 2.439135 2.836659 0.000000 4 C 1.461593 2.439126 1.342877 0.000000 5 H 1.087686 2.128440 3.390017 2.184086 0.000000 6 H 2.184083 3.390017 2.128438 1.087687 2.454283 7 C 3.020336 2.778251 3.396463 3.330129 3.566595 8 H 3.373609 2.694467 3.935862 3.952547 3.950738 9 C 3.329964 3.396500 2.778250 3.020286 4.002750 10 H 3.952409 3.936079 2.694318 3.373383 4.767382 11 H 3.441091 3.921469 1.088520 2.127937 4.299552 12 H 2.127943 1.088519 3.921458 3.441087 2.491273 13 C 2.918454 2.575407 1.501239 2.502202 4.004359 14 H 3.759712 3.333879 2.148883 3.284492 4.826134 15 H 3.633457 3.299339 2.117767 3.147028 4.689141 16 C 2.502176 1.501237 2.575392 2.918401 3.499418 17 H 3.284713 2.148899 3.334271 3.760097 4.203840 18 H 3.146667 2.117727 3.298883 3.632874 4.055475 19 O 3.511176 4.051522 3.129662 2.986285 3.903025 20 O 2.986299 3.129385 4.051768 3.511612 3.083365 21 C 3.329457 3.938786 3.939189 3.329788 3.342128 22 H 4.404575 4.956352 4.956730 4.404881 4.325955 23 H 2.936368 3.858480 3.859041 2.936823 2.698288 6 7 8 9 10 6 H 0.000000 7 C 4.003114 0.000000 8 H 4.767726 1.067353 0.000000 9 C 3.566606 1.345742 2.246028 0.000000 10 H 3.950434 2.246031 2.902045 1.067355 0.000000 11 H 2.491257 4.085340 4.725639 3.155440 2.794982 12 H 4.299566 3.155326 2.795153 4.085279 4.725828 13 C 3.499439 3.376805 3.518006 3.053927 2.810518 14 H 4.203651 3.300830 3.415282 2.795489 2.240720 15 H 4.055793 4.483593 4.556057 4.131287 3.769998 16 C 4.004308 3.054123 2.810576 3.377305 3.518776 17 H 4.826604 2.796338 2.241206 3.302202 3.417002 18 H 4.688458 4.131613 3.770414 4.484076 4.556845 19 O 3.083453 2.261491 3.322380 1.404574 2.064859 20 O 3.903818 1.404576 2.064867 2.261488 3.322379 21 C 3.342819 2.288415 3.258595 2.288411 3.258588 22 H 4.326619 2.978055 3.877074 2.978041 3.877043 23 H 2.699243 3.010021 3.917282 3.010026 3.917297 11 12 13 14 15 11 H 0.000000 12 H 5.003421 0.000000 13 C 2.195804 3.541940 0.000000 14 H 2.487682 4.200949 1.107932 0.000000 15 H 2.542603 4.213648 1.112765 1.763642 0.000000 16 C 3.541954 2.195814 1.543706 2.182639 2.172722 17 H 4.201448 2.487475 2.182628 2.290837 2.876996 18 H 4.213172 2.542863 2.172728 2.877446 2.255923 19 O 3.310410 4.757595 3.948930 3.887171 4.956847 20 O 4.758042 3.309810 4.381339 4.522646 5.462197 21 C 4.382000 4.381267 4.707132 4.839077 5.750693 22 H 5.296317 5.295590 5.698831 5.709403 6.759753 23 H 4.332189 4.331244 4.834377 5.188032 5.783521 16 17 18 19 20 16 C 0.000000 17 H 1.107928 0.000000 18 H 1.112771 1.763652 0.000000 19 O 4.381660 4.523791 5.462340 0.000000 20 O 3.948893 3.887600 4.956809 2.334404 0.000000 21 C 4.707198 4.839788 5.750582 1.457476 1.457477 22 H 5.698931 5.710182 6.759726 2.081317 2.081313 23 H 4.834299 5.188507 5.783120 2.083146 2.083153 21 22 23 21 C 0.000000 22 H 1.097682 0.000000 23 H 1.096934 1.866644 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): 1.8340050 0.9779147 0.9169947 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 374.6960675364 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000247 0.000000 0.000120 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) = -0.471347611676E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=1.18D-02 Max=1.04D-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=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001138164 0.000049692 0.000493651 2 6 -0.004818614 0.000291181 0.003210206 3 6 -0.004819198 -0.000291081 0.003210087 4 6 -0.001137987 -0.000050467 0.000493976 5 1 -0.000039250 -0.000002756 0.000002151 6 1 -0.000039203 0.000002713 0.000002189 7 6 0.004928153 -0.000011289 -0.003732680 8 1 0.000448572 0.000001232 -0.000345982 9 6 0.004928157 0.000010390 -0.003732270 10 1 0.000448488 -0.000001335 -0.000345828 11 1 -0.000727151 -0.000022709 0.000495491 12 1 -0.000727047 0.000022799 0.000495620 13 6 -0.001885056 -0.000008034 0.000902348 14 1 0.000193551 0.000035272 0.000181792 15 1 -0.000177687 -0.000008904 -0.000289575 16 6 -0.001884716 0.000008951 0.000900390 17 1 0.000193786 -0.000035430 0.000181368 18 1 -0.000177856 0.000009297 -0.000289949 19 8 0.002847126 0.000032784 -0.001326004 20 8 0.002844810 -0.000032738 -0.001324578 21 6 0.000776415 0.000000345 0.000560930 22 1 0.000114260 0.000000114 0.000262334 23 1 -0.000151387 -0.000000026 -0.000005670 ------------------------------------------------------------------- Cartesian Forces: Max 0.004928157 RMS 0.001609658 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003917972 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 4.64147 # 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 -0.661185 0.730647 1.449913 2 6 0 -1.289214 1.419013 0.483296 3 6 0 -1.289571 -1.419049 0.482923 4 6 0 -0.661448 -0.731087 1.449767 5 1 0 -0.080005 1.226686 2.224044 6 1 0 -0.080561 -1.227484 2.223891 7 6 0 0.840154 0.672740 -1.191677 8 1 0 0.327895 1.450845 -1.712545 9 6 0 0.840219 -0.672915 -1.191574 10 1 0 0.328060 -1.451153 -1.712343 11 1 0 -1.224323 -2.503590 0.416173 12 1 0 -1.223590 2.503542 0.416726 13 6 0 -2.165586 -0.771596 -0.549886 14 1 0 -1.896062 -1.144011 -1.558159 15 1 0 -3.204918 -1.128455 -0.375907 16 6 0 -2.165707 0.772041 -0.549406 17 1 0 -1.896862 1.145114 -1.557612 18 1 0 -3.204989 1.128635 -0.374553 19 8 0 1.763550 -1.167133 -0.255689 20 8 0 1.763480 1.167186 -0.255904 21 6 0 2.398416 0.000100 0.343420 22 1 0 3.458209 0.000109 0.057483 23 1 0 2.180671 0.000187 1.418543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342616 0.000000 3 C 2.439494 2.838062 0.000000 4 C 1.461734 2.439486 1.342616 0.000000 5 H 1.087706 2.128233 3.390348 2.184137 0.000000 6 H 2.184134 3.390348 2.128232 1.087707 2.454170 7 C 3.038975 2.810100 3.422805 3.347054 3.580600 8 H 3.390886 2.727228 3.958859 3.967348 3.964008 9 C 3.346887 3.422841 2.810100 3.038926 4.015189 10 H 3.967206 3.959073 2.727078 3.390658 4.778334 11 H 3.441806 3.923714 1.088551 2.127654 4.300327 12 H 2.127659 1.088550 3.923704 3.441803 2.490892 13 C 2.918759 2.575706 1.501097 2.502536 4.004680 14 H 3.753366 3.332401 2.146972 3.277560 4.819058 15 H 3.641491 3.301174 2.119100 3.155983 4.698033 16 C 2.502514 1.501095 2.575692 2.918713 3.499839 17 H 3.277787 2.146990 3.332793 3.753760 4.196254 18 H 3.155631 2.119061 3.300724 3.640922 4.065445 19 O 3.519941 4.068613 3.151278 2.996553 3.908726 20 O 2.996561 3.150995 4.068856 3.520373 3.090650 21 C 3.334545 3.953668 3.954073 3.334877 3.344224 22 H 4.409304 4.973191 4.973573 4.409612 4.326365 23 H 2.934400 3.863658 3.864220 2.934856 2.695142 6 7 8 9 10 6 H 0.000000 7 C 4.015554 0.000000 8 H 4.778683 1.067314 0.000000 9 C 3.580612 1.345655 2.245939 0.000000 10 H 3.963703 2.245942 2.901998 1.067315 0.000000 11 H 2.490879 4.115376 4.751671 3.193517 2.836917 12 H 4.300339 3.193404 2.837088 4.115315 4.751859 13 C 3.499858 3.395950 3.536731 3.075121 2.833969 14 H 4.196059 3.304810 3.420979 2.800634 2.250517 15 H 4.065755 4.502487 4.573856 4.151622 3.791059 16 C 4.004636 3.075316 2.834028 3.396450 3.537498 17 H 4.819537 2.801481 2.251004 3.306180 3.422692 18 H 4.697367 4.151952 3.791479 4.502978 4.574650 19 O 3.090745 2.261386 3.322250 1.404518 2.064737 20 O 3.909516 1.404520 2.064744 2.261384 3.322249 21 C 3.344916 2.288482 3.258636 2.288478 3.258630 22 H 4.327032 2.977759 3.877692 2.977747 3.877664 23 H 2.696096 3.010409 3.916746 3.010413 3.916759 11 12 13 14 15 11 H 0.000000 12 H 5.007132 0.000000 13 C 2.195234 3.542347 0.000000 14 H 2.489513 4.202027 1.108129 0.000000 15 H 2.537941 4.212521 1.112577 1.763821 0.000000 16 C 3.542359 2.195243 1.543637 2.182097 2.173004 17 H 4.202520 2.489304 2.182086 2.289125 2.876900 18 H 4.212047 2.538196 2.173010 2.877347 2.257090 19 O 3.341391 4.780063 3.959938 3.884549 4.970072 20 O 4.780506 3.340788 4.391225 4.519927 5.474426 21 C 4.404315 4.403581 4.714194 4.833997 5.760939 22 H 5.321961 5.321228 5.708897 5.708549 6.771908 23 H 4.343688 4.342743 4.833251 5.175876 5.787785 16 17 18 19 20 16 C 0.000000 17 H 1.108125 0.000000 18 H 1.112582 1.763830 0.000000 19 O 4.391551 4.521073 5.474582 0.000000 20 O 3.959897 3.884975 4.970034 2.334319 0.000000 21 C 4.714260 4.834707 5.760835 1.457538 1.457540 22 H 5.708995 5.709321 6.771885 2.081442 2.081439 23 H 4.833175 5.176353 5.787393 2.083189 2.083196 21 22 23 21 C 0.000000 22 H 1.097689 0.000000 23 H 1.096951 1.866705 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): 1.8289551 0.9704081 0.9114387 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 374.1938737949 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000267 0.000000 0.000143 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) = -0.481381978823E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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=1.18D-02 Max=1.04D-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=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.79D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001200019 0.000038274 0.000517663 2 6 -0.004237977 0.000205376 0.002782070 3 6 -0.004238501 -0.000205269 0.002781999 4 6 -0.001199859 -0.000038899 0.000517906 5 1 -0.000057423 -0.000001965 0.000012852 6 1 -0.000057378 0.000001932 0.000012874 7 6 0.004412644 -0.000007592 -0.003253808 8 1 0.000412879 0.000000387 -0.000314029 9 6 0.004412697 0.000006793 -0.003253495 10 1 0.000412821 -0.000000482 -0.000313908 11 1 -0.000626290 -0.000009038 0.000425105 12 1 -0.000626201 0.000009113 0.000425208 13 6 -0.001787352 -0.000007664 0.000857871 14 1 0.000144694 0.000029922 0.000166732 15 1 -0.000160441 -0.000007789 -0.000233663 16 6 -0.001787035 0.000008453 0.000856245 17 1 0.000144895 -0.000030056 0.000166384 18 1 -0.000160573 0.000008118 -0.000233979 19 8 0.002773947 0.000026011 -0.001345991 20 8 0.002771865 -0.000026007 -0.001344765 21 6 0.000705090 0.000000305 0.000524153 22 1 0.000103335 0.000000105 0.000259270 23 1 -0.000155819 -0.000000027 -0.000012694 ------------------------------------------------------------------- Cartesian Forces: Max 0.004412697 RMS 0.001448168 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003967395 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 4.89934 # 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 -0.665143 0.730698 1.451721 2 6 0 -1.302225 1.419558 0.491713 3 6 0 -1.302584 -1.419593 0.491339 4 6 0 -0.665405 -0.731140 1.451576 5 1 0 -0.082481 1.226641 2.224820 6 1 0 -0.083036 -1.227440 2.224668 7 6 0 0.853788 0.672706 -1.201661 8 1 0 0.343098 1.450805 -1.724005 9 6 0 0.853854 -0.672883 -1.201557 10 1 0 0.343261 -1.451117 -1.723799 11 1 0 -1.246809 -2.505080 0.431277 12 1 0 -1.246072 2.505035 0.431834 13 6 0 -2.171234 -0.771561 -0.547120 14 1 0 -1.891025 -1.143217 -1.552956 15 1 0 -3.211902 -1.129018 -0.383839 16 6 0 -2.171354 0.772010 -0.546644 17 1 0 -1.891818 1.144316 -1.552423 18 1 0 -3.211979 1.129210 -0.382496 19 8 0 1.770259 -1.167101 -0.258981 20 8 0 1.770184 1.167153 -0.259194 21 6 0 2.400619 0.000101 0.345077 22 1 0 3.462589 0.000113 0.067350 23 1 0 2.174468 0.000186 1.418495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342392 0.000000 3 C 2.439757 2.839152 0.000000 4 C 1.461838 2.439750 1.342393 0.000000 5 H 1.087721 2.128063 3.390599 2.184173 0.000000 6 H 2.184170 3.390598 2.128062 1.087722 2.454081 7 C 3.057932 2.841425 3.448754 3.364282 3.595027 8 H 3.408862 2.759976 3.981860 3.982747 3.978012 9 C 3.364116 3.448790 2.841426 3.057884 4.028023 10 H 3.982602 3.982071 2.759825 3.408633 4.789909 11 H 3.442368 3.925495 1.088576 2.127416 4.300952 12 H 2.127421 1.088576 3.925486 3.442365 2.490589 13 C 2.918982 2.575919 1.500965 2.502786 4.004916 14 H 3.747323 3.330942 2.145178 3.270957 4.812343 15 H 3.648809 3.302832 2.120346 3.164128 4.706114 16 C 2.502766 1.500963 2.575906 2.918942 3.500156 17 H 3.271191 2.145197 3.331335 3.747724 4.189038 18 H 3.163785 2.120307 3.302389 3.648254 4.074474 19 O 3.529777 4.085891 3.173184 3.008077 3.915599 20 O 3.008080 3.172896 4.086131 3.530205 3.099392 21 C 3.340259 3.968301 3.968706 3.340592 3.347181 22 H 4.414568 4.989826 4.990211 4.414878 4.327421 23 H 2.932259 3.867937 3.868499 2.932714 2.692243 6 7 8 9 10 6 H 0.000000 7 C 4.028390 0.000000 8 H 4.790261 1.067280 0.000000 9 C 3.595040 1.345588 2.245857 0.000000 10 H 3.977706 2.245860 2.901922 1.067281 0.000000 11 H 2.490578 4.144552 4.777245 3.230461 2.878109 12 H 4.300962 3.230348 2.878281 4.144492 4.777433 13 C 3.500172 3.415420 3.556099 3.096641 2.858156 14 H 4.188837 3.309831 3.427757 2.806966 2.261863 15 H 4.074776 4.521601 4.592337 4.172181 3.812929 16 C 4.004877 3.096836 2.858218 3.415919 3.556863 17 H 4.812830 2.807811 2.262349 3.311198 3.429464 18 H 4.705463 4.172516 3.813350 4.522101 4.593137 19 O 3.099493 2.261294 3.322125 1.404457 2.064626 20 O 3.916385 1.404459 2.064632 2.261292 3.322125 21 C 3.347873 2.288554 3.258686 2.288551 3.258680 22 H 4.328090 2.978021 3.878748 2.978011 3.878722 23 H 2.693196 3.010265 3.915804 3.010269 3.915815 11 12 13 14 15 11 H 0.000000 12 H 5.010114 0.000000 13 C 2.194746 3.542648 0.000000 14 H 2.491358 4.202987 1.108310 0.000000 15 H 2.533683 4.211431 1.112396 1.764016 0.000000 16 C 3.542658 2.194753 1.543571 2.181592 2.173282 17 H 4.203474 2.491148 2.181581 2.287534 2.876849 18 H 4.210959 2.533933 2.173288 2.877294 2.258228 19 O 3.371846 4.802089 3.971756 3.883290 4.983871 20 O 4.802530 3.371239 4.401852 4.518416 5.487178 21 C 4.425730 4.424994 4.721580 4.829897 5.771188 22 H 5.346668 5.345930 5.719530 5.709096 6.784345 23 H 4.353859 4.352915 4.831601 5.163829 5.791070 16 17 18 19 20 16 C 0.000000 17 H 1.108307 0.000000 18 H 1.112401 1.764024 0.000000 19 O 4.402183 4.519563 5.487348 0.000000 20 O 3.971711 3.883713 4.983833 2.334254 0.000000 21 C 4.721646 4.830605 5.771091 1.457600 1.457602 22 H 5.719626 5.709863 6.784325 2.081552 2.081549 23 H 4.831527 5.164307 5.790688 2.083235 2.083242 21 22 23 21 C 0.000000 22 H 1.097686 0.000000 23 H 1.096982 1.866775 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): 1.8240893 0.9627633 0.9057317 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 373.6857746346 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000289 0.000000 0.000166 Rot= 1.000000 0.000000 0.000102 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) = -0.490355214116E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.65D-08 Max=8.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-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 -0.001246124 0.000029149 0.000541133 2 6 -0.003712250 0.000142699 0.002397335 3 6 -0.003712717 -0.000142589 0.002397297 4 6 -0.001245995 -0.000029642 0.000541312 5 1 -0.000072085 -0.000001536 0.000022337 6 1 -0.000072045 0.000001509 0.000022349 7 6 0.003948899 -0.000005158 -0.002837289 8 1 0.000377428 -0.000000242 -0.000282554 9 6 0.003948998 0.000004445 -0.002837059 10 1 0.000377393 0.000000155 -0.000282462 11 1 -0.000534416 -0.000000228 0.000360522 12 1 -0.000534339 0.000000291 0.000360603 13 6 -0.001689532 -0.000007174 0.000814615 14 1 0.000101926 0.000025110 0.000151087 15 1 -0.000146023 -0.000006711 -0.000183970 16 6 -0.001689251 0.000007850 0.000813290 17 1 0.000102092 -0.000025219 0.000150804 18 1 -0.000146125 0.000006983 -0.000184230 19 8 0.002684257 0.000020663 -0.001341816 20 8 0.002682394 -0.000020691 -0.001340771 21 6 0.000641998 0.000000266 0.000484293 22 1 0.000091961 0.000000095 0.000253050 23 1 -0.000156443 -0.000000026 -0.000019876 ------------------------------------------------------------------- Cartesian Forces: Max 0.003948998 RMS 0.001303965 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003945003 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 5.15721 # 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 -0.669711 0.730734 1.453810 2 6 0 -1.314939 1.419975 0.499800 3 6 0 -1.315300 -1.420009 0.499426 4 6 0 -0.669972 -0.731179 1.453666 5 1 0 -0.085829 1.226599 2.226054 6 1 0 -0.086382 -1.227400 2.225903 7 6 0 0.867425 0.672678 -1.211398 8 1 0 0.358573 1.450756 -1.735506 9 6 0 0.867491 -0.672858 -1.211293 10 1 0 0.358735 -1.451071 -1.735296 11 1 0 -1.268177 -2.506250 0.445523 12 1 0 -1.267437 2.506208 0.446083 13 6 0 -2.177197 -0.771530 -0.544189 14 1 0 -1.887148 -1.142485 -1.547675 15 1 0 -3.218979 -1.129557 -0.390720 16 6 0 -2.177315 0.771980 -0.543718 17 1 0 -1.887935 1.143580 -1.547154 18 1 0 -3.219061 1.129760 -0.389385 19 8 0 1.777486 -1.167078 -0.262625 20 8 0 1.777406 1.167131 -0.262835 21 6 0 2.402863 0.000101 0.346775 22 1 0 3.467124 0.000117 0.078015 23 1 0 2.167563 0.000185 1.418270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342202 0.000000 3 C 2.439945 2.839984 0.000000 4 C 1.461913 2.439939 1.342203 0.000000 5 H 1.087732 2.127924 3.390779 2.184194 0.000000 6 H 2.184191 3.390778 2.127924 1.087733 2.453999 7 C 3.077254 2.872170 3.474269 3.381858 3.609931 8 H 3.427468 2.792522 4.004755 3.998694 3.992706 9 C 3.381691 3.474304 2.872172 3.077206 4.041301 10 H 3.998546 4.004965 2.792372 3.427238 4.802068 11 H 3.442800 3.926878 1.088598 2.127223 4.301442 12 H 2.127227 1.088597 3.926871 3.442798 2.490360 13 C 2.919129 2.576062 1.500842 2.502954 4.005070 14 H 3.741659 3.329531 2.143514 3.264771 4.806073 15 H 3.655372 3.304316 2.121489 3.171419 4.713343 16 C 2.502936 1.500840 2.576051 2.919094 3.500376 17 H 3.265011 2.143533 3.329923 3.742068 4.182293 18 H 3.171084 2.121451 3.303879 3.654830 4.082529 19 O 3.540708 4.103319 3.195312 3.020879 3.923667 20 O 3.020876 3.195018 4.103555 3.541132 3.109623 21 C 3.346650 3.982651 3.983058 3.346983 3.351056 22 H 4.420409 5.006198 5.006587 4.420720 4.329181 23 H 2.930032 3.871331 3.871893 2.930486 2.689681 6 7 8 9 10 6 H 0.000000 7 C 4.041668 0.000000 8 H 4.802423 1.067251 0.000000 9 C 3.609946 1.345536 2.245781 0.000000 10 H 3.992400 2.245783 2.901827 1.067252 0.000000 11 H 2.490351 4.172740 4.802197 3.266105 2.918256 12 H 4.301450 3.265992 2.918427 4.172681 4.802385 13 C 3.500391 3.435203 3.576019 3.118475 2.882961 14 H 4.182087 3.315957 3.435613 2.814558 2.274734 15 H 4.082824 4.540954 4.611436 4.192989 3.835531 16 C 4.005037 3.118669 2.883023 3.435703 3.576781 17 H 4.806568 2.815402 2.275221 3.317321 3.437315 18 H 4.712707 4.193327 3.835954 4.541461 4.612243 19 O 3.109729 2.261213 3.322010 1.404392 2.064526 20 O 3.924449 1.404394 2.064532 2.261211 3.322010 21 C 3.351750 2.288631 3.258745 2.288628 3.258739 22 H 4.329853 2.978818 3.880245 2.978808 3.880222 23 H 2.690632 3.009611 3.914448 3.009614 3.914458 11 12 13 14 15 11 H 0.000000 12 H 5.012458 0.000000 13 C 2.194334 3.542861 0.000000 14 H 2.493154 4.203816 1.108476 0.000000 15 H 2.529864 4.210409 1.112226 1.764224 0.000000 16 C 3.542869 2.194341 1.543510 2.181124 2.173549 17 H 4.204298 2.492942 2.181113 2.286065 2.876834 18 H 4.209939 2.530109 2.173556 2.877277 2.259317 19 O 3.401605 4.823572 3.984376 3.883491 4.998248 20 O 4.824010 3.400994 4.413213 4.518196 5.500454 21 C 4.446131 4.445395 4.729290 4.826866 5.781448 22 H 5.370289 5.369546 5.730701 5.711097 6.797047 23 H 4.362655 4.361710 4.829464 5.152009 5.793409 16 17 18 19 20 16 C 0.000000 17 H 1.108472 0.000000 18 H 1.112231 1.764232 0.000000 19 O 4.413549 4.519344 5.500637 0.000000 20 O 3.984327 3.883910 4.998209 2.334209 0.000000 21 C 4.729356 4.827573 5.781357 1.457660 1.457662 22 H 5.730795 5.711859 6.797030 2.081647 2.081645 23 H 4.829392 5.152489 5.793036 2.083284 2.083290 21 22 23 21 C 0.000000 22 H 1.097671 0.000000 23 H 1.097027 1.866854 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): 1.8193922 0.9549945 0.8998809 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 373.1719626334 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000312 0.000000 0.000188 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) = -0.498382910491E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.32D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-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 -0.001274855 0.000021696 0.000562122 2 6 -0.003240639 0.000097656 0.002055156 3 6 -0.003241051 -0.000097539 0.002055140 4 6 -0.001274770 -0.000022075 0.000562260 5 1 -0.000083438 -0.000001306 0.000030503 6 1 -0.000083408 0.000001284 0.000030511 7 6 0.003533247 -0.000003585 -0.002476273 8 1 0.000343037 -0.000000706 -0.000252461 9 6 0.003533385 0.000002942 -0.002476113 10 1 0.000343023 0.000000627 -0.000252394 11 1 -0.000452157 0.000004717 0.000302369 12 1 -0.000452090 -0.000004665 0.000302430 13 6 -0.001591955 -0.000006434 0.000771311 14 1 0.000065353 0.000020807 0.000135312 15 1 -0.000133927 -0.000005736 -0.000140723 16 6 -0.001591728 0.000007014 0.000770259 17 1 0.000065484 -0.000020892 0.000135085 18 1 -0.000134008 0.000005957 -0.000140929 19 8 0.002578930 0.000016884 -0.001316147 20 8 0.002577267 -0.000016937 -0.001315261 21 6 0.000587310 0.000000232 0.000441126 22 1 0.000080421 0.000000088 0.000243743 23 1 -0.000153432 -0.000000028 -0.000027023 ------------------------------------------------------------------- Cartesian Forces: Max 0.003533385 RMS 0.001175359 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003873318 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 5.41507 # 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 -0.674901 0.730760 1.456204 2 6 0 -1.327312 1.420286 0.507527 3 6 0 -1.327675 -1.420320 0.507153 4 6 0 -0.675162 -0.731205 1.456060 5 1 0 -0.090060 1.226556 2.227777 6 1 0 -0.090611 -1.227358 2.227626 7 6 0 0.881050 0.672656 -1.220894 8 1 0 0.374230 1.450700 -1.746968 9 6 0 0.881117 -0.672838 -1.220789 10 1 0 0.374392 -1.451018 -1.746756 11 1 0 -1.288303 -2.507148 0.458807 12 1 0 -1.287559 2.507109 0.459370 13 6 0 -2.183464 -0.771501 -0.541101 14 1 0 -1.884480 -1.141814 -1.542363 15 1 0 -3.226163 -1.130064 -0.396496 16 6 0 -2.183582 0.771953 -0.540633 17 1 0 -1.885261 1.142906 -1.541853 18 1 0 -3.226249 1.130276 -0.395170 19 8 0 1.785205 -1.167064 -0.266591 20 8 0 1.785121 1.167116 -0.266799 21 6 0 2.405162 0.000102 0.348487 22 1 0 3.471787 0.000121 0.089376 23 1 0 2.160048 0.000184 1.417837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342041 0.000000 3 C 2.440073 2.840607 0.000000 4 C 1.461965 2.440068 1.342042 0.000000 5 H 1.087740 2.127812 3.390899 2.184199 0.000000 6 H 2.184196 3.390898 2.127813 1.087741 2.453915 7 C 3.096969 2.902285 3.499309 3.399810 3.625354 8 H 3.446636 2.824698 4.027443 4.015137 4.008043 9 C 3.399643 3.499344 2.902288 3.096923 4.055058 10 H 4.014987 4.027652 2.824549 3.446407 4.814772 11 H 3.443125 3.927931 1.088615 2.127070 4.301813 12 H 2.127074 1.088615 3.927924 3.443123 2.490198 13 C 2.919208 2.576150 1.500726 2.503048 4.005154 14 H 3.736444 3.328189 2.141989 3.259078 4.800321 15 H 3.661161 3.305628 2.122520 3.177838 4.719705 16 C 2.503033 1.500724 2.576140 2.919178 3.500514 17 H 3.259322 2.142010 3.328582 3.736859 4.176105 18 H 3.177511 2.122482 3.305195 3.660630 4.089597 19 O 3.552729 4.120850 3.217583 3.034948 3.932927 20 O 3.034939 3.217284 4.121083 3.553148 3.121337 21 C 3.353758 3.996697 3.997105 3.354092 3.355899 22 H 4.426859 5.022258 5.022651 4.427172 4.331704 23 H 2.927824 3.873892 3.874453 2.928278 2.687560 6 7 8 9 10 6 H 0.000000 7 C 4.055425 0.000000 8 H 4.815129 1.067227 0.000000 9 C 3.625371 1.345495 2.245710 0.000000 10 H 4.007738 2.245713 2.901717 1.067228 0.000000 11 H 2.490191 4.199839 4.826388 3.300321 2.957105 12 H 4.301820 3.300207 2.957274 4.199780 4.826576 13 C 3.500527 3.455280 3.596400 3.140600 2.908260 14 H 4.175895 3.323221 3.444526 2.823451 2.289079 15 H 4.089886 4.560552 4.631084 4.214056 3.858783 16 C 4.005126 3.140793 2.908323 3.455780 3.597160 17 H 4.800822 2.824293 2.289565 3.324585 3.446224 18 H 4.719081 4.214397 3.859207 4.561066 4.631898 19 O 3.121449 2.261142 3.321905 1.404325 2.064440 20 O 3.933705 1.404326 2.064445 2.261140 3.321905 21 C 3.356592 2.288712 3.258811 2.288709 3.258806 22 H 4.332378 2.980105 3.882164 2.980097 3.882144 23 H 2.688510 3.008481 3.912689 3.008483 3.912698 11 12 13 14 15 11 H 0.000000 12 H 5.014257 0.000000 13 C 2.193992 3.543002 0.000000 14 H 2.494844 4.204507 1.108625 0.000000 15 H 2.526501 4.209479 1.112069 1.764444 0.000000 16 C 3.543009 2.193998 1.543454 2.180695 2.173803 17 H 4.204985 2.494631 2.180684 2.284720 2.876848 18 H 4.209010 2.526741 2.173811 2.877289 2.260341 19 O 3.430522 4.844424 3.997770 3.885205 5.013188 20 O 4.844859 3.429907 4.425285 4.519313 5.514238 21 C 4.465441 4.464702 4.737323 4.824968 5.791727 22 H 5.392711 5.391963 5.742366 5.714559 6.809987 23 H 4.370078 4.369134 4.826907 5.140540 5.794872 16 17 18 19 20 16 C 0.000000 17 H 1.108622 0.000000 18 H 1.112075 1.764451 0.000000 19 O 4.425625 4.520463 5.514434 0.000000 20 O 3.997717 3.885622 5.013149 2.334180 0.000000 21 C 4.737390 4.825673 5.791642 1.457719 1.457720 22 H 5.742459 5.715316 6.809972 2.081728 2.081726 23 H 4.826837 5.141022 5.794506 2.083332 2.083339 21 22 23 21 C 0.000000 22 H 1.097646 0.000000 23 H 1.097083 1.866941 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): 1.8148504 0.9471204 0.8938981 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 372.6529279309 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 0.000097 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) = -0.505571570516E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.03D-08 Max=8.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001285607 0.000015565 0.000578582 2 6 -0.002821759 0.000065851 0.001754358 3 6 -0.002822126 -0.000065734 0.001754362 4 6 -0.001285565 -0.000015847 0.000578690 5 1 -0.000091683 -0.000001175 0.000037233 6 1 -0.000091663 0.000001158 0.000037240 7 6 0.003161709 -0.000002589 -0.002164096 8 1 0.000310316 -0.000001041 -0.000224366 9 6 0.003161882 0.000002004 -0.002163994 10 1 0.000310317 0.000000968 -0.000224319 11 1 -0.000379797 0.000006814 0.000251024 12 1 -0.000379738 -0.000006768 0.000251071 13 6 -0.001494699 -0.000005455 0.000727147 14 1 0.000034934 0.000017001 0.000119874 15 1 -0.000123609 -0.000004885 -0.000103978 16 6 -0.001494535 0.000005953 0.000726340 17 1 0.000035029 -0.000017062 0.000119693 18 1 -0.000123677 0.000005060 -0.000104132 19 8 0.002459446 0.000014566 -0.001272027 20 8 0.002457961 -0.000014636 -0.001271277 21 6 0.000540895 0.000000198 0.000394878 22 1 0.000069064 0.000000076 0.000231547 23 1 -0.000147096 -0.000000024 -0.000033851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003161882 RMS 0.001060605 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003797661 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 5.67294 # 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 -0.680709 0.730776 1.458917 2 6 0 -1.339313 1.420515 0.514877 3 6 0 -1.339677 -1.420548 0.514503 4 6 0 -0.680970 -0.731223 1.458773 5 1 0 -0.095161 1.226510 2.230004 6 1 0 -0.095712 -1.227312 2.229853 7 6 0 0.894650 0.672639 -1.230158 8 1 0 0.389988 1.450638 -1.758326 9 6 0 0.894718 -0.672824 -1.230052 10 1 0 0.390150 -1.450960 -1.758111 11 1 0 -1.307112 -2.507823 0.471064 12 1 0 -1.306366 2.507785 0.471629 13 6 0 -2.190019 -0.771475 -0.537865 14 1 0 -1.883031 -1.141204 -1.537068 15 1 0 -3.233461 -1.130533 -0.401156 16 6 0 -2.190136 0.771930 -0.537401 17 1 0 -1.883809 1.142294 -1.536567 18 1 0 -3.233551 1.130754 -0.399836 19 8 0 1.793378 -1.167056 -0.270843 20 8 0 1.793289 1.167108 -0.271048 21 6 0 2.407531 0.000103 0.350176 22 1 0 3.476553 0.000125 0.101292 23 1 0 2.152054 0.000183 1.417167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341905 0.000000 3 C 2.440154 2.841063 0.000000 4 C 1.462000 2.440150 1.341905 0.000000 5 H 1.087747 2.127724 3.390970 2.184190 0.000000 6 H 2.184187 3.390969 2.127725 1.087748 2.453822 7 C 3.117091 2.931732 3.523846 3.418151 3.641320 8 H 3.466301 2.856369 4.049840 4.032022 4.023975 9 C 3.417985 3.523881 2.931738 3.117048 4.069314 10 H 4.031871 4.050048 2.856222 3.466074 4.827984 11 H 3.443365 3.928714 1.088629 2.126953 4.302085 12 H 2.126957 1.088629 3.928709 3.443363 2.490093 13 C 2.919232 2.576196 1.500619 2.503081 4.005181 14 H 3.731730 3.326937 2.140610 3.253936 4.795141 15 H 3.666181 3.306774 2.123431 3.183394 4.725207 16 C 2.503068 1.500617 2.576187 2.919206 3.500584 17 H 3.254185 2.140632 3.327331 3.732151 4.170540 18 H 3.183072 2.123393 3.306345 3.665659 4.095695 19 O 3.565802 4.138433 3.239917 3.050233 3.943345 20 O 3.050218 3.239613 4.138663 3.566217 3.134491 21 C 3.361610 4.010429 4.010838 3.361944 3.361739 22 H 4.433940 5.037968 5.038365 4.434256 4.335040 23 H 2.925758 3.875709 3.876270 2.926211 2.685993 6 7 8 9 10 6 H 0.000000 7 C 4.069681 0.000000 8 H 4.828343 1.067206 0.000000 9 C 3.641339 1.345463 2.245644 0.000000 10 H 4.023672 2.245646 2.901598 1.067207 0.000000 11 H 2.490088 4.225784 4.849716 3.333028 2.994475 12 H 4.302091 3.332913 2.994641 4.225726 4.849905 13 C 3.500596 3.475617 3.617146 3.162982 2.933935 14 H 4.170325 3.331626 3.454448 2.833642 2.304813 15 H 4.095979 4.580390 4.651208 4.235378 3.882597 16 C 4.005156 3.163174 2.933997 3.476118 3.617907 17 H 4.795648 2.834483 2.305299 3.332989 3.456145 18 H 4.724592 4.235723 3.883021 4.580912 4.652029 19 O 3.134609 2.261078 3.321811 1.404257 2.064368 20 O 3.944119 1.404259 2.064374 2.261076 3.321812 21 C 3.362434 2.288793 3.258883 2.288790 3.258878 22 H 4.335718 2.981821 3.884463 2.981813 3.884445 23 H 2.686942 3.006924 3.910557 3.006926 3.910565 11 12 13 14 15 11 H 0.000000 12 H 5.015608 0.000000 13 C 2.193711 3.543088 0.000000 14 H 2.496382 4.205060 1.108759 0.000000 15 H 2.523592 4.208659 1.111928 1.764673 0.000000 16 C 3.543093 2.193715 1.543405 2.180304 2.174041 17 H 4.205534 2.496169 2.180294 2.283499 2.876884 18 H 4.208191 2.523829 2.174048 2.877324 2.261287 19 O 3.458486 4.864579 4.011887 3.888441 5.028661 20 O 4.865011 3.457867 4.438021 4.521773 5.528498 21 C 4.483624 4.482884 4.745674 4.824230 5.802037 22 H 5.413870 5.413115 5.754470 5.719440 6.823132 23 H 4.376190 4.375247 4.824024 5.129540 5.795567 16 17 18 19 20 16 C 0.000000 17 H 1.108755 0.000000 18 H 1.111933 1.764680 0.000000 19 O 4.438367 4.522926 5.528706 0.000000 20 O 4.011830 3.888856 5.028621 2.334163 0.000000 21 C 4.745740 4.824935 5.801957 1.457776 1.457777 22 H 5.754561 5.720193 6.823118 2.081796 2.081793 23 H 4.823955 5.130025 5.795208 2.083380 2.083386 21 22 23 21 C 0.000000 22 H 1.097611 0.000000 23 H 1.097150 1.867036 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): 1.8104519 0.9391632 0.8877994 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 372.1294203670 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 0.000094 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) = -0.512017274617E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.76D-08 Max=8.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001278698 0.000010585 0.000588645 2 6 -0.002453542 0.000043837 0.001493280 3 6 -0.002453873 -0.000043715 0.001493297 4 6 -0.001278701 -0.000010789 0.000588743 5 1 -0.000097043 -0.000001086 0.000042440 6 1 -0.000097033 0.000001074 0.000042445 7 6 0.002830138 -0.000001967 -0.001894447 8 1 0.000279683 -0.000001268 -0.000198625 9 6 0.002830341 0.000001433 -0.001894391 10 1 0.000279699 0.000001202 -0.000198597 11 1 -0.000317258 0.000007022 0.000206608 12 1 -0.000317205 -0.000006985 0.000206640 13 6 -0.001397764 -0.000004352 0.000681759 14 1 0.000010471 0.000013677 0.000105212 15 1 -0.000114549 -0.000004152 -0.000073597 16 6 -0.001397681 0.000004780 0.000681170 17 1 0.000010528 -0.000013715 0.000105068 18 1 -0.000114608 0.000004288 -0.000073699 19 8 0.002327856 0.000013427 -0.001212781 20 8 0.002326533 -0.000013510 -0.001212151 21 6 0.000502321 0.000000168 0.000346199 22 1 0.000058280 0.000000068 0.000216818 23 1 -0.000137894 -0.000000024 -0.000040036 ------------------------------------------------------------------- Cartesian Forces: Max 0.002830341 RMS 0.000957976 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003777615 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 5.93080 # 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 -0.687111 0.730786 1.461952 2 6 0 -1.350926 1.420678 0.521845 3 6 0 -1.351292 -1.420711 0.521471 4 6 0 -0.687372 -0.731234 1.461809 5 1 0 -0.101100 1.226458 2.232733 6 1 0 -0.101651 -1.227261 2.232582 7 6 0 0.908210 0.672625 -1.239197 8 1 0 0.405778 1.450573 -1.769529 9 6 0 0.908279 -0.672813 -1.239092 10 1 0 0.405942 -1.450899 -1.769313 11 1 0 -1.324588 -2.508319 0.482275 12 1 0 -1.323838 2.508284 0.482842 13 6 0 -2.196835 -0.771452 -0.534501 14 1 0 -1.882767 -1.140654 -1.531829 15 1 0 -3.240874 -1.130960 -0.404729 16 6 0 -2.196951 0.771909 -0.534040 17 1 0 -1.883544 1.141744 -1.531336 18 1 0 -3.240968 1.131188 -0.403413 19 8 0 1.801954 -1.167051 -0.275337 20 8 0 1.801860 1.167102 -0.275539 21 6 0 2.409992 0.000104 0.351805 22 1 0 3.481397 0.000129 0.113594 23 1 0 2.143739 0.000181 1.416236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341791 0.000000 3 C 2.440201 2.841390 0.000000 4 C 1.462020 2.440197 1.341791 0.000000 5 H 1.087751 2.127657 3.391003 2.184169 0.000000 6 H 2.184167 3.391002 2.127658 1.087752 2.453719 7 C 3.137617 2.960498 3.547867 3.436879 3.657832 8 H 3.486398 2.887438 4.071885 4.049297 4.040452 9 C 3.436713 3.547902 2.960506 3.137575 4.084072 10 H 4.049146 4.072093 2.887295 3.486173 4.841663 11 H 3.443537 3.929285 1.088642 2.126867 4.302277 12 H 2.126869 1.088642 3.929281 3.443536 2.490036 13 C 2.919214 2.576211 1.500519 2.503068 4.005163 14 H 3.727546 3.325786 2.139378 3.249378 4.790561 15 H 3.670463 3.307764 2.124223 3.188121 4.729884 16 C 2.503056 1.500518 2.576204 2.919191 3.500605 17 H 3.249631 2.139401 3.326182 3.727973 4.165632 18 H 3.187803 2.124186 3.307337 3.669948 4.100867 19 O 3.579861 4.156019 3.262240 3.066652 3.954859 20 O 3.066631 3.261930 4.156245 3.580271 3.149002 21 C 3.370218 4.023860 4.024271 3.370553 3.368592 22 H 4.441665 5.053313 5.053714 4.441983 4.339230 23 H 2.923967 3.876910 3.877471 2.924421 2.685093 6 7 8 9 10 6 H 0.000000 7 C 4.084439 0.000000 8 H 4.842022 1.067189 0.000000 9 C 3.657854 1.345438 2.245582 0.000000 10 H 4.040153 2.245584 2.901471 1.067190 0.000000 11 H 2.490032 4.250560 4.872126 3.364206 3.030267 12 H 4.302282 3.364089 3.030429 4.250503 4.872316 13 C 3.500616 3.496178 3.638170 3.185578 2.959874 14 H 4.165413 3.341133 3.465313 2.845085 2.321818 15 H 4.101147 4.600451 4.671729 4.256938 3.906880 16 C 4.005142 3.185770 2.959936 3.496680 3.638932 17 H 4.791076 2.845927 2.322305 3.342498 3.467012 18 H 4.729278 4.257287 3.907305 4.600981 4.672558 19 O 3.149126 2.261021 3.321728 1.404191 2.064313 20 O 3.955630 1.404192 2.064318 2.261019 3.321728 21 C 3.369287 2.288870 3.258956 2.288867 3.258952 22 H 4.339911 2.983888 3.887078 2.983881 3.887061 23 H 2.686040 3.005002 3.908100 3.005004 3.908106 11 12 13 14 15 11 H 0.000000 12 H 5.016603 0.000000 13 C 2.193480 3.543131 0.000000 14 H 2.497736 4.205479 1.108878 0.000000 15 H 2.521120 4.207958 1.111802 1.764908 0.000000 16 C 3.543135 2.193485 1.543361 2.179952 2.174259 17 H 4.205951 2.497522 2.179942 2.282398 2.876937 18 H 4.207490 2.521355 2.174267 2.877377 2.262149 19 O 3.485433 4.884004 4.026659 3.893153 5.044617 20 O 4.884433 3.484809 4.451361 4.525537 5.543189 21 C 4.500699 4.499957 4.754334 4.824643 5.812394 22 H 5.433758 5.432997 5.766947 5.725649 6.836442 23 H 4.381113 4.380170 4.820931 5.119115 5.795640 16 17 18 19 20 16 C 0.000000 17 H 1.108874 0.000000 18 H 1.111807 1.764914 0.000000 19 O 4.451712 4.526694 5.543408 0.000000 20 O 4.026598 3.893568 5.044577 2.334153 0.000000 21 C 4.754401 4.825350 5.812319 1.457830 1.457831 22 H 5.767036 5.726400 6.836430 2.081851 2.081849 23 H 4.820864 5.119604 5.795288 2.083426 2.083432 21 22 23 21 C 0.000000 22 H 1.097567 0.000000 23 H 1.097225 1.867138 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): 1.8061866 0.9311470 0.8816031 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 371.6023649468 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000377 0.000000 0.000244 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.517804885370E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001255291 0.000006667 0.000590995 2 6 -0.002133065 0.000028913 0.001269590 3 6 -0.002133369 -0.000028791 0.001269622 4 6 -0.001255338 -0.000006804 0.000591090 5 1 -0.000099781 -0.000001016 0.000046085 6 1 -0.000099781 0.000001007 0.000046094 7 6 0.002534430 -0.000001577 -0.001661502 8 1 0.000251388 -0.000001408 -0.000175396 9 6 0.002534651 0.000001086 -0.001661483 10 1 0.000251415 0.000001348 -0.000175380 11 1 -0.000264155 0.000006170 0.000168971 12 1 -0.000264109 -0.000006138 0.000168994 13 6 -0.001301256 -0.000003253 0.000635172 14 1 -0.000008411 0.000010858 0.000091687 15 1 -0.000106293 -0.000003511 -0.000049246 16 6 -0.001301264 0.000003625 0.000634780 17 1 -0.000008393 -0.000010873 0.000091574 18 1 -0.000106349 0.000003611 -0.000049300 19 8 0.002186635 0.000013125 -0.001141876 20 8 0.002185448 -0.000013219 -0.001141341 21 6 0.000470857 0.000000141 0.000296096 22 1 0.000048427 0.000000061 0.000200027 23 1 -0.000126396 -0.000000023 -0.000045253 ------------------------------------------------------------------- Cartesian Forces: Max 0.002534651 RMS 0.000865830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003863832 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.18868 # 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 -0.694069 0.730791 1.465299 2 6 0 -1.362156 1.420793 0.528442 3 6 0 -1.362523 -1.420825 0.528069 4 6 0 -0.694331 -0.731239 1.465157 5 1 0 -0.107824 1.226401 2.235947 6 1 0 -0.108375 -1.227205 2.235797 7 6 0 0.921719 0.672614 -1.248025 8 1 0 0.421547 1.450505 -1.780546 9 6 0 0.921790 -0.672805 -1.247919 10 1 0 0.421713 -1.450834 -1.780329 11 1 0 -1.340770 -2.508679 0.492468 12 1 0 -1.340017 2.508645 0.493036 13 6 0 -2.203880 -0.771432 -0.531030 14 1 0 -1.883613 -1.140163 -1.526676 15 1 0 -3.248395 -1.131345 -0.407286 16 6 0 -2.203997 0.771890 -0.530570 17 1 0 -1.884390 1.141252 -1.526190 18 1 0 -3.248493 1.131579 -0.405972 19 8 0 1.810875 -1.167047 -0.280022 20 8 0 1.810776 1.167098 -0.280223 21 6 0 2.412568 0.000105 0.353332 22 1 0 3.486301 0.000133 0.126092 23 1 0 2.135279 0.000180 1.415025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341694 0.000000 3 C 2.440222 2.841618 0.000000 4 C 1.462031 2.440219 1.341695 0.000000 5 H 1.087755 2.127606 3.391006 2.184139 0.000000 6 H 2.184136 3.391006 2.127608 1.087756 2.453605 7 C 3.158526 2.988594 3.571381 3.455977 3.674874 8 H 3.506864 2.917860 4.093549 4.066912 4.057421 9 C 3.455812 3.571417 2.988604 3.158487 4.099318 10 H 4.066763 4.093758 2.917721 3.506643 4.855766 11 H 3.443659 3.929695 1.088653 2.126805 4.302406 12 H 2.126807 1.088653 3.929691 3.443658 2.490018 13 C 2.919166 2.576205 1.500428 2.503021 4.005115 14 H 3.723896 3.324744 2.138289 3.245408 4.786583 15 H 3.674058 3.308608 2.124899 3.192079 4.733796 16 C 2.503011 1.500426 2.576198 2.919146 3.500591 17 H 3.245666 2.138313 3.325141 3.724328 4.161383 18 H 3.191765 2.124862 3.308183 3.673548 4.105183 19 O 3.594814 4.173567 3.284490 3.084094 3.967379 20 O 3.084066 3.284174 4.173789 3.595219 3.164752 21 C 3.379581 4.037024 4.037436 3.379917 3.376450 22 H 4.450037 5.068303 5.068708 4.450357 4.344301 23 H 2.922590 3.877657 3.878217 2.923043 2.684966 6 7 8 9 10 6 H 0.000000 7 C 4.099686 0.000000 8 H 4.856125 1.067176 0.000000 9 C 3.674898 1.345419 2.245524 0.000000 10 H 4.057126 2.245526 2.901339 1.067177 0.000000 11 H 2.490015 4.274202 4.893617 3.393900 3.064472 12 H 4.302410 3.393781 3.064627 4.274145 4.893808 13 C 3.500600 3.516919 3.659393 3.208343 2.985980 14 H 4.161160 3.351671 3.477035 2.857694 2.339954 15 H 4.105460 4.620710 4.692575 4.278710 3.931540 16 C 4.005096 3.208535 2.986041 3.517424 3.660158 17 H 4.787104 2.858539 2.340444 3.353041 3.478737 18 H 4.733195 4.279062 3.931966 4.621248 4.693413 19 O 3.164884 2.260970 3.321654 1.404127 2.064274 20 O 3.968147 1.404129 2.064279 2.260968 3.321654 21 C 3.377146 2.288939 3.259027 2.288937 3.259023 22 H 4.344986 2.986219 3.889931 2.986213 3.889916 23 H 2.685912 3.002787 3.905380 3.002788 3.905385 11 12 13 14 15 11 H 0.000000 12 H 5.017324 0.000000 13 C 2.193293 3.543145 0.000000 14 H 2.498890 4.205774 1.108983 0.000000 15 H 2.519055 4.207376 1.111693 1.765146 0.000000 16 C 3.543148 2.193296 1.543322 2.179637 2.174458 17 H 4.206245 2.498675 2.179628 2.281416 2.877004 18 H 4.206907 2.519287 2.174466 2.877444 2.262923 19 O 3.511351 4.902699 4.042002 3.899245 5.060996 20 O 4.903125 3.510723 4.465229 4.530521 5.558255 21 C 4.516736 4.515992 4.763293 4.826159 5.822818 22 H 5.452429 5.451662 5.779730 5.733053 6.849880 23 H 4.385020 4.384078 4.817760 5.109352 5.795266 16 17 18 19 20 16 C 0.000000 17 H 1.108980 0.000000 18 H 1.111698 1.765151 0.000000 19 O 4.465585 4.531685 5.558484 0.000000 20 O 4.041939 3.899661 5.060956 2.334146 0.000000 21 C 4.763361 4.826869 5.822747 1.457881 1.457882 22 H 5.779818 5.733804 6.849869 2.081896 2.081894 23 H 4.817696 5.109846 5.794919 2.083469 2.083474 21 22 23 21 C 0.000000 22 H 1.097515 0.000000 23 H 1.097306 1.867246 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): 1.8020463 0.9230958 0.8753283 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 371.0727532795 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000395 0.000000 0.000255 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.523007945337E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.31D-08 Max=7.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-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 -0.001217206 0.000003731 0.000585013 2 6 -0.001856611 0.000019000 0.001080276 3 6 -0.001856894 -0.000018877 0.001080323 4 6 -0.001217297 -0.000003814 0.000585115 5 1 -0.000100200 -0.000000951 0.000048211 6 1 -0.000100213 0.000000945 0.000048225 7 6 0.002270587 -0.000001320 -0.001460002 8 1 0.000225536 -0.000001480 -0.000154664 9 6 0.002270828 0.000000866 -0.001460017 10 1 0.000225571 0.000001426 -0.000154657 11 1 -0.000219819 0.000004885 0.000137729 12 1 -0.000219770 -0.000004857 0.000137739 13 6 -0.001205473 -0.000002281 0.000587737 14 1 -0.000022237 0.000008516 0.000079536 15 1 -0.000098505 -0.000002963 -0.000030411 16 6 -0.001205585 0.000002606 0.000587523 17 1 -0.000022255 -0.000008512 0.000079448 18 1 -0.000098564 0.000003033 -0.000030421 19 8 0.002038565 0.000013285 -0.001062749 20 8 0.002037498 -0.000013384 -0.001062293 21 6 0.000445484 0.000000116 0.000245828 22 1 0.000039801 0.000000054 0.000181747 23 1 -0.000113243 -0.000000023 -0.000049236 ------------------------------------------------------------------- Cartesian Forces: Max 0.002270828 RMS 0.000782682 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004067185 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 6.44656 # 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 -0.701534 0.730792 1.468941 2 6 0 -1.373026 1.420872 0.534695 3 6 0 -1.373395 -1.420903 0.534321 4 6 0 -0.701796 -0.731241 1.468799 5 1 0 -0.115262 1.226339 2.239612 6 1 0 -0.115815 -1.227143 2.239464 7 6 0 0.935173 0.672606 -1.256654 8 1 0 0.437261 1.450434 -1.791360 9 6 0 0.935244 -0.672799 -1.256549 10 1 0 0.437430 -1.450767 -1.791143 11 1 0 -1.355755 -2.508936 0.501711 12 1 0 -1.354997 2.508904 0.502280 13 6 0 -2.211119 -0.771414 -0.527475 14 1 0 -1.885458 -1.139726 -1.521629 15 1 0 -3.256012 -1.131688 -0.408932 16 6 0 -2.211237 0.771874 -0.527016 17 1 0 -1.886238 1.140817 -1.521148 18 1 0 -3.256115 1.131926 -0.407616 19 8 0 1.820079 -1.167043 -0.284850 20 8 0 1.819975 1.167094 -0.285049 21 6 0 2.415289 0.000105 0.354716 22 1 0 3.491255 0.000137 0.138590 23 1 0 2.126860 0.000179 1.413524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341613 0.000000 3 C 2.440226 2.841775 0.000000 4 C 1.462033 2.440223 1.341614 0.000000 5 H 1.087757 2.127571 3.390989 2.184100 0.000000 6 H 2.184098 3.390988 2.127572 1.087758 2.453481 7 C 3.179790 3.016059 3.594421 3.475421 3.692413 8 H 3.527648 2.947634 4.114833 4.084825 4.074830 9 C 3.475256 3.594457 3.016072 3.179755 4.115025 10 H 4.084677 4.115043 2.947501 3.527432 4.870251 11 H 3.443744 3.929984 1.088664 2.126763 4.302487 12 H 2.126765 1.088664 3.929981 3.443744 2.490028 13 C 2.919101 2.576184 1.500344 2.502955 4.005048 14 H 3.720756 3.323810 2.137335 3.242002 4.783178 15 H 3.677036 3.309324 2.125469 3.195348 4.737023 16 C 2.502945 1.500342 2.576177 2.919083 3.500555 17 H 3.242264 2.137360 3.324210 3.721195 4.157763 18 H 3.195036 2.125432 3.308899 3.676529 4.108733 19 O 3.610554 4.191047 3.306624 3.102429 3.980796 20 O 3.102394 3.306303 4.191266 3.610954 3.181599 21 C 3.389688 4.049975 4.050389 3.390025 3.385288 22 H 4.459055 5.082973 5.083382 4.459377 4.350268 23 H 2.921760 3.878133 3.878693 2.922213 2.685703 6 7 8 9 10 6 H 0.000000 7 C 4.115394 0.000000 8 H 4.870611 1.067166 0.000000 9 C 3.692442 1.345405 2.245469 0.000000 10 H 4.074540 2.245471 2.901201 1.067166 0.000000 11 H 2.490026 4.296790 4.914234 3.422215 3.097162 12 H 4.302491 3.422093 3.097311 4.296734 4.914426 13 C 3.500563 3.537803 3.680751 3.231235 3.012174 14 H 4.157535 3.363141 3.489514 2.871350 2.359066 15 H 4.109009 4.641136 4.713675 4.300659 3.956493 16 C 4.005031 3.231427 3.012234 3.538311 3.681520 17 H 4.783705 2.872201 2.359561 3.364518 3.491223 18 H 4.736425 4.301015 3.956921 4.641682 4.714522 19 O 3.181739 2.260923 3.321588 1.404068 2.064251 20 O 3.981560 1.404069 2.064256 2.260922 3.321588 21 C 3.385986 2.288998 3.259093 2.288996 3.259089 22 H 4.350958 2.988725 3.892936 2.988720 3.892922 23 H 2.686650 3.000355 3.902470 3.000356 3.902475 11 12 13 14 15 11 H 0.000000 12 H 5.017840 0.000000 13 C 2.193139 3.543138 0.000000 14 H 2.499845 4.205960 1.109076 0.000000 15 H 2.517352 4.206908 1.111598 1.765383 0.000000 16 C 3.543140 2.193142 1.543288 2.179358 2.174637 17 H 4.206432 2.499629 2.179348 2.280543 2.877079 18 H 4.206438 2.517584 2.174645 2.877521 2.263614 19 O 3.536280 4.920699 4.057826 3.906581 5.077731 20 O 4.921123 3.535646 4.479543 4.536605 5.573634 21 C 4.531850 4.531104 4.772542 4.828696 5.833332 22 H 5.469992 5.469218 5.792755 5.741486 6.863412 23 H 4.388128 4.387186 4.814655 5.100314 5.794634 16 17 18 19 20 16 C 0.000000 17 H 1.109073 0.000000 18 H 1.111604 1.765388 0.000000 19 O 4.479906 4.537779 5.573874 0.000000 20 O 4.057761 3.907000 5.077692 2.334137 0.000000 21 C 4.772611 4.829412 5.833265 1.457929 1.457930 22 H 5.792843 5.742239 6.863402 2.081932 2.081930 23 H 4.814593 5.100816 5.794292 2.083507 2.083512 21 22 23 21 C 0.000000 22 H 1.097458 0.000000 23 H 1.097391 1.867359 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): 1.7980238 0.9150313 0.8689931 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 370.5415345812 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000409 0.000000 0.000263 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) = -0.527689299605E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-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 -0.001166721 0.000001659 0.000570854 2 6 -0.001619771 0.000012535 0.000921731 3 6 -0.001620047 -0.000012413 0.000921795 4 6 -0.001166859 -0.000001699 0.000570971 5 1 -0.000098640 -0.000000890 0.000048934 6 1 -0.000098665 0.000000887 0.000048955 7 6 0.002034884 -0.000001130 -0.001285277 8 1 0.000202107 -0.000001499 -0.000136299 9 6 0.002035134 0.000000710 -0.001285311 10 1 0.000202147 0.000001449 -0.000136300 11 1 -0.000183352 0.000003583 0.000112283 12 1 -0.000183303 -0.000003558 0.000112284 13 6 -0.001110943 -0.000001502 0.000540010 14 1 -0.000031645 0.000006623 0.000068863 15 1 -0.000090979 -0.000002484 -0.000016437 16 6 -0.001111159 0.000001787 0.000539951 17 1 -0.000031700 -0.000006598 0.000068795 18 1 -0.000091042 0.000002526 -0.000016403 19 8 0.001886529 0.000013593 -0.000978665 20 8 0.001885565 -0.000013698 -0.000978273 21 6 0.000424994 0.000000095 0.000196759 22 1 0.000032569 0.000000047 0.000162602 23 1 -0.000099104 -0.000000022 -0.000051820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035134 RMS 0.000707252 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004356281 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 6.70444 # 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 -0.709449 0.730791 1.472850 2 6 0 -1.383575 1.420924 0.540640 3 6 0 -1.383946 -1.420955 0.540267 4 6 0 -0.709713 -0.731240 1.472709 5 1 0 -0.123335 1.226272 2.243685 6 1 0 -0.123891 -1.227076 2.243539 7 6 0 0.948570 0.672600 -1.265103 8 1 0 0.452903 1.450362 -1.801971 9 6 0 0.948643 -0.672795 -1.264998 10 1 0 0.453075 -1.450699 -1.801754 11 1 0 -1.369678 -2.509119 0.510110 12 1 0 -1.368916 2.509089 0.510678 13 6 0 -2.218516 -0.771398 -0.523862 14 1 0 -1.888166 -1.139339 -1.516697 15 1 0 -3.263712 -1.131992 -0.409798 16 6 0 -2.218636 0.771860 -0.523403 17 1 0 -1.888952 1.140433 -1.516221 18 1 0 -3.263819 1.132233 -0.408477 19 8 0 1.829504 -1.167037 -0.289774 20 8 0 1.829396 1.167087 -0.289970 21 6 0 2.418184 0.000106 0.355919 22 1 0 3.496258 0.000141 0.150898 23 1 0 2.118666 0.000177 1.411734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341545 0.000000 3 C 2.440218 2.841879 0.000000 4 C 1.462031 2.440216 1.341545 0.000000 5 H 1.087759 2.127547 3.390956 2.184055 0.000000 6 H 2.184052 3.390955 2.127548 1.087759 2.453348 7 C 3.201374 3.042959 3.617038 3.495179 3.710408 8 H 3.548703 2.976801 4.135765 4.102997 4.092628 9 C 3.495015 3.617075 3.042975 3.201343 4.131156 10 H 4.102851 4.135978 2.976675 3.548493 4.885079 11 H 3.443804 3.930186 1.088675 2.126735 4.302533 12 H 2.126737 1.088675 3.930184 3.443803 2.490060 13 C 2.919025 2.576153 1.500267 2.502877 4.004970 14 H 3.718083 3.322980 2.136503 3.239111 4.780294 15 H 3.679480 3.309929 2.125945 3.198022 4.739656 16 C 2.502869 1.500266 2.576148 2.919010 3.500507 17 H 3.239379 2.136529 3.323384 3.718530 4.154716 18 H 3.197710 2.125908 3.309502 3.678974 4.111623 19 O 3.626966 4.208446 3.328619 3.121520 3.994988 20 O 3.121478 3.328293 4.208661 3.627362 3.199386 21 C 3.400518 4.062785 4.063200 3.400856 3.395065 22 H 4.468711 5.097381 5.097795 4.469037 4.357133 23 H 2.921603 3.878533 3.879093 2.922056 2.687381 6 7 8 9 10 6 H 0.000000 7 C 4.131526 0.000000 8 H 4.885439 1.067159 0.000000 9 C 3.710443 1.345395 2.245417 0.000000 10 H 4.092345 2.245419 2.901061 1.067159 0.000000 11 H 2.490059 4.318447 4.934066 3.449304 3.128481 12 H 4.302536 3.449178 3.128621 4.318390 4.934259 13 C 3.500515 3.558792 3.702196 3.254213 3.038397 14 H 4.154484 3.375424 3.502646 2.885914 2.378994 15 H 4.111899 4.661696 4.734968 4.322749 3.981660 16 C 4.004955 3.254407 3.038457 3.559304 3.702971 17 H 4.780830 2.886773 2.379494 3.376812 3.504367 18 H 4.739059 4.323111 3.982092 4.662252 4.735827 19 O 3.199536 2.260880 3.321529 1.404013 2.064245 20 O 3.995750 1.404015 2.064249 2.260879 3.321529 21 C 3.395766 2.289045 3.259150 2.289043 3.259147 22 H 4.357830 2.991317 3.896005 2.991312 3.895992 23 H 2.688328 2.997788 3.899449 2.997789 3.899454 11 12 13 14 15 11 H 0.000000 12 H 5.018207 0.000000 13 C 2.193011 3.543118 0.000000 14 H 2.500614 4.206054 1.109159 0.000000 15 H 2.515964 4.206542 1.111518 1.765618 0.000000 16 C 3.543120 2.193014 1.543258 2.179111 2.174797 17 H 4.206529 2.500395 2.179102 2.279772 2.877160 18 H 4.206069 2.516195 2.174806 2.877605 2.264225 19 O 3.560304 4.938068 4.074039 3.914994 5.094751 20 O 4.938491 3.559664 4.494221 4.543647 5.589264 21 C 4.546194 4.545445 4.782072 4.832150 5.843963 22 H 5.486597 5.485816 5.805964 5.750766 6.877012 23 H 4.390675 4.389734 4.811757 5.092043 5.793943 16 17 18 19 20 16 C 0.000000 17 H 1.109155 0.000000 18 H 1.111523 1.765622 0.000000 19 O 4.494591 4.544833 5.589515 0.000000 20 O 4.073973 3.915420 5.094713 2.334125 0.000000 21 C 4.782145 4.832874 5.843900 1.457973 1.457974 22 H 5.806052 5.751525 6.877003 2.081962 2.081960 23 H 4.811698 5.092554 5.793605 2.083539 2.083544 21 22 23 21 C 0.000000 22 H 1.097396 0.000000 23 H 1.097478 1.867476 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): 1.7941132 0.9069721 0.8626134 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 370.0095389509 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 0.000076 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) = -0.531902311762E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-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 -0.001106375 0.000000316 0.000549334 2 6 -0.001417717 0.000008367 0.000789943 3 6 -0.001417994 -0.000008244 0.000790027 4 6 -0.001106560 -0.000000323 0.000549477 5 1 -0.000095458 -0.000000830 0.000048436 6 1 -0.000095496 0.000000829 0.000048462 7 6 0.001823856 -0.000000984 -0.001133261 8 1 0.000180997 -0.000001482 -0.000120115 9 6 0.001824105 0.000000591 -0.001133307 10 1 0.000181040 0.000001437 -0.000120122 11 1 -0.000153722 0.000002483 0.000091905 12 1 -0.000153671 -0.000002461 0.000091897 13 6 -0.001018353 -0.000000941 0.000492656 14 1 -0.000037352 0.000005131 0.000059651 15 1 -0.000083619 -0.000002066 -0.000006569 16 6 -0.001018681 0.000001194 0.000492743 17 1 -0.000037444 -0.000005089 0.000059596 18 1 -0.000083691 0.000002085 -0.000006494 19 8 0.001733397 0.000013801 -0.000892530 20 8 0.001732515 -0.000013909 -0.000892186 21 6 0.000408066 0.000000075 0.000150180 22 1 0.000026788 0.000000042 0.000143234 23 1 -0.000084632 -0.000000021 -0.000052960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824105 RMS 0.000638487 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004678128 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 6.96234 # 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 -0.717757 0.730788 1.476994 2 6 0 -1.393854 1.420958 0.546323 3 6 0 -1.394227 -1.420988 0.545951 4 6 0 -0.718022 -0.731236 1.476854 5 1 0 -0.131959 1.226201 2.248114 6 1 0 -0.132519 -1.227006 2.247970 7 6 0 0.961915 0.672595 -1.273390 8 1 0 0.468468 1.450289 -1.812390 9 6 0 0.961990 -0.672793 -1.273285 10 1 0 0.468645 -1.450630 -1.812173 11 1 0 -1.382700 -2.509249 0.517786 12 1 0 -1.381933 2.509220 0.518353 13 6 0 -2.226036 -0.771384 -0.520211 14 1 0 -1.891589 -1.138996 -1.511878 15 1 0 -3.271477 -1.132262 -0.410025 16 6 0 -2.226158 0.771848 -0.519751 17 1 0 -1.892386 1.140094 -1.511405 18 1 0 -3.271590 1.132503 -0.408695 19 8 0 1.839095 -1.167029 -0.294749 20 8 0 1.838981 1.167078 -0.294943 21 6 0 2.421283 0.000107 0.356910 22 1 0 3.501317 0.000145 0.162843 23 1 0 2.110864 0.000176 1.409662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341488 0.000000 3 C 2.440203 2.841947 0.000000 4 C 1.462024 2.440200 1.341488 0.000000 5 H 1.087759 2.127533 3.390913 2.184004 0.000000 6 H 2.184002 3.390912 2.127535 1.087760 2.453208 7 C 3.223243 3.069373 3.639298 3.515220 3.728810 8 H 3.569994 3.005434 4.156397 4.121400 4.110769 9 C 3.515057 3.639337 3.069393 3.223216 4.147669 10 H 4.121256 4.156613 3.005316 3.569791 4.900213 11 H 3.443844 3.930327 1.088686 2.126719 4.302554 12 H 2.126721 1.088686 3.930324 3.443844 2.490109 13 C 2.918947 2.576119 1.500198 2.502796 4.004888 14 H 3.715821 3.322243 2.135779 3.236672 4.777865 15 H 3.681478 3.310439 2.126340 3.200197 4.741795 16 C 2.502788 1.500197 2.576114 2.918933 3.500455 17 H 3.236945 2.135806 3.322653 3.716276 4.152168 18 H 3.199885 2.126302 3.310009 3.680969 4.113964 19 O 3.643936 4.225758 3.350468 3.141232 4.009832 20 O 3.141182 3.350135 4.225970 3.644329 3.217956 21 C 3.412046 4.075532 4.075949 3.412385 3.405731 22 H 4.478998 5.111601 5.112019 4.479327 4.364890 23 H 2.922230 3.879049 3.879609 2.922683 2.690055 6 7 8 9 10 6 H 0.000000 7 C 4.148041 0.000000 8 H 4.900573 1.067154 0.000000 9 C 3.728852 1.345388 2.245368 0.000000 10 H 4.110495 2.245370 2.900919 1.067155 0.000000 11 H 2.490108 4.339315 4.953229 3.475352 3.158617 12 H 4.302557 3.475220 3.158747 4.339257 4.953424 13 C 3.500462 3.579857 3.723695 3.277247 3.064612 14 H 4.151931 3.388395 3.516329 2.901238 2.399582 15 H 4.114240 4.682361 4.756405 4.344948 4.006980 16 C 4.004875 3.277443 3.064671 3.580376 3.724477 17 H 4.778410 2.902110 2.400093 3.389798 3.518065 18 H 4.741194 4.345316 4.007416 4.682928 4.757277 19 O 3.218117 2.260840 3.321476 1.403964 2.064253 20 O 4.010594 1.403965 2.064257 2.260839 3.321476 21 C 3.406438 2.289077 3.259198 2.289075 3.259195 22 H 4.365595 2.993913 3.899055 2.993909 3.899043 23 H 2.691004 2.995163 3.896397 2.995164 3.896402 11 12 13 14 15 11 H 0.000000 12 H 5.018469 0.000000 13 C 2.192904 3.543090 0.000000 14 H 2.501219 4.206075 1.109232 0.000000 15 H 2.514837 4.206264 1.111450 1.765847 0.000000 16 C 3.543092 2.192907 1.543231 2.178894 2.174940 17 H 4.206555 2.500997 2.178884 2.279091 2.877244 18 H 4.205785 2.515070 2.174949 2.877694 2.264766 19 O 3.583535 4.954892 4.090556 3.924307 5.111989 20 O 4.955314 3.582888 4.509184 4.551490 5.605086 21 C 4.559937 4.559184 4.791879 4.836402 5.854738 22 H 5.502423 5.501634 5.819312 5.760709 6.890665 23 H 4.392908 4.391966 4.809201 5.084559 5.793382 16 17 18 19 20 16 C 0.000000 17 H 1.109229 0.000000 18 H 1.111455 1.765851 0.000000 19 O 4.509562 4.552694 5.605348 0.000000 20 O 4.090490 3.924744 5.111954 2.334107 0.000000 21 C 4.791955 4.837139 5.854680 1.458015 1.458016 22 H 5.819402 5.761478 6.890658 2.081987 2.081985 23 H 4.809145 5.085082 5.793048 2.083565 2.083569 21 22 23 21 C 0.000000 22 H 1.097332 0.000000 23 H 1.097564 1.867597 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): 1.7903091 0.8989330 0.8562024 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 369.4774405856 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000426 0.000000 0.000267 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) = -0.535692419405E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.78D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001038777 -0.000000474 0.000521747 2 6 -0.001245454 0.000005694 0.000680772 3 6 -0.001245738 -0.000005573 0.000680877 4 6 -0.001039011 0.000000494 0.000521916 5 1 -0.000091018 -0.000000770 0.000046935 6 1 -0.000091069 0.000000771 0.000046970 7 6 0.001634425 -0.000000849 -0.001000446 8 1 0.000162032 -0.000001445 -0.000105875 9 6 0.001634676 0.000000481 -0.001000504 10 1 0.000162078 0.000001404 -0.000105884 11 1 -0.000129843 0.000001657 0.000075791 12 1 -0.000129786 -0.000001637 0.000075774 13 6 -0.000928491 -0.000000575 0.000446388 14 1 -0.000040097 0.000003982 0.000051785 15 1 -0.000076423 -0.000001706 -0.000000023 16 6 -0.000928933 0.000000797 0.000446603 17 1 -0.000040225 -0.000003921 0.000051742 18 1 -0.000076505 0.000001703 0.000000089 19 8 0.001581822 0.000013760 -0.000806871 20 8 0.001581012 -0.000013869 -0.000806565 21 6 0.000393360 0.000000058 0.000107268 22 1 0.000022377 0.000000037 0.000124238 23 1 -0.000070413 -0.000000021 -0.000052728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634676 RMS 0.000575560 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004982728 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 7.22024 # 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 -0.726401 0.730783 1.481340 2 6 0 -1.403916 1.420980 0.551792 3 6 0 -1.404292 -1.421009 0.551421 4 6 0 -0.726668 -0.731232 1.481202 5 1 0 -0.141051 1.226128 2.252845 6 1 0 -0.141616 -1.226932 2.252705 7 6 0 0.975216 0.672591 -1.281535 8 1 0 0.483966 1.450216 -1.822634 9 6 0 0.975294 -0.672793 -1.281430 10 1 0 0.484148 -1.450561 -1.822419 11 1 0 -1.394991 -2.509342 0.524870 12 1 0 -1.394218 2.509315 0.525436 13 6 0 -2.233647 -0.771371 -0.516544 14 1 0 -1.895580 -1.138691 -1.507165 15 1 0 -3.279291 -1.132503 -0.409756 16 6 0 -2.233774 0.771837 -0.516081 17 1 0 -1.896394 1.139797 -1.506695 18 1 0 -3.279412 1.132742 -0.408412 19 8 0 1.848798 -1.167017 -0.299738 20 8 0 1.848680 1.167066 -0.299931 21 6 0 2.424613 0.000107 0.357664 22 1 0 3.506446 0.000149 0.174273 23 1 0 2.103604 0.000174 1.407324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341439 0.000000 3 C 2.440183 2.841988 0.000000 4 C 1.462015 2.440181 1.341439 0.000000 5 H 1.087760 2.127528 3.390863 2.183950 0.000000 6 H 2.183948 3.390862 2.127530 1.087760 2.453060 7 C 3.245360 3.095391 3.661276 3.535511 3.747571 8 H 3.591492 3.033621 4.176791 4.140010 4.129212 9 C 3.535349 3.661315 3.095416 3.245339 4.164520 10 H 4.139869 4.177010 3.033512 3.591298 4.915619 11 H 3.443873 3.930424 1.088697 2.126711 4.302557 12 H 2.126713 1.088697 3.930422 3.443872 2.490169 13 C 2.918869 2.576082 1.500136 2.502715 4.004806 14 H 3.713904 3.321590 2.135146 3.234613 4.775816 15 H 3.683114 3.310873 2.126669 3.201972 4.743536 16 C 2.502709 1.500135 2.576077 2.918857 3.500403 17 H 3.234892 2.135174 3.322007 3.714368 4.150039 18 H 3.201656 2.126631 3.310438 3.682600 4.115862 19 O 3.661357 4.242992 3.372177 3.161436 4.025211 20 O 3.161377 3.371837 4.243201 3.661746 3.237156 21 C 3.424240 4.088300 4.088719 3.424582 3.417230 22 H 4.489904 5.125713 5.126136 4.490237 4.373524 23 H 2.923729 3.879861 3.880420 2.924183 2.693759 6 7 8 9 10 6 H 0.000000 7 C 4.164896 0.000000 8 H 4.915981 1.067153 0.000000 9 C 3.747622 1.345384 2.245322 0.000000 10 H 4.128950 2.245324 2.900777 1.067153 0.000000 11 H 2.490168 4.359550 4.971856 3.500555 3.187781 12 H 4.302559 3.500416 3.187899 4.359491 4.972052 13 C 3.500410 3.600977 3.745229 3.300313 3.090795 14 H 4.149796 3.401930 3.530468 2.917179 2.420693 15 H 4.116142 4.703105 4.777946 4.367223 4.032400 16 C 4.004795 3.300513 3.090856 3.601504 3.746020 17 H 4.776373 2.918068 2.421217 3.403353 3.532225 18 H 4.742929 4.367601 4.032844 4.703683 4.778833 19 O 3.237330 2.260803 3.321429 1.403919 2.064273 20 O 4.025973 1.403920 2.064278 2.260802 3.321429 21 C 3.417943 2.289095 3.259237 2.289094 3.259234 22 H 4.374238 2.996444 3.902014 2.996440 3.902003 23 H 2.694712 2.992551 3.893389 2.992552 3.893393 11 12 13 14 15 11 H 0.000000 12 H 5.018657 0.000000 13 C 2.192813 3.543058 0.000000 14 H 2.501688 4.206041 1.109299 0.000000 15 H 2.513921 4.206057 1.111392 1.766070 0.000000 16 C 3.543060 2.192816 1.543208 2.178702 2.175068 17 H 4.206528 2.501463 2.178692 2.278488 2.877329 18 H 4.205571 2.514156 2.175078 2.877787 2.265245 19 O 3.606103 4.971266 4.107298 3.934343 5.129385 20 O 4.971687 3.605447 4.524362 4.559980 5.621046 21 C 4.573255 4.572498 4.801958 4.841334 5.865685 22 H 5.517657 5.516859 5.832763 5.771142 6.904362 23 H 4.395061 4.394118 4.807108 5.077867 5.793124 16 17 18 19 20 16 C 0.000000 17 H 1.109295 0.000000 18 H 1.111397 1.766073 0.000000 19 O 4.524749 4.561206 5.621320 0.000000 20 O 4.107232 3.934793 5.129354 2.334083 0.000000 21 C 4.802037 4.842089 5.865631 1.458053 1.458054 22 H 5.832856 5.771926 6.904358 2.082008 2.082007 23 H 4.807057 5.078408 5.792794 2.083584 2.083589 21 22 23 21 C 0.000000 22 H 1.097267 0.000000 23 H 1.097649 1.867721 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): 1.7866068 0.8909256 0.8497707 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 368.9457631947 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000429 0.000000 0.000264 Rot= 1.000000 0.000000 0.000067 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) = -0.539098743100E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.62D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-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 -0.000966448 -0.000000868 0.000489621 2 6 -0.001098116 0.000003974 0.000590194 3 6 -0.001098416 -0.000003852 0.000590323 4 6 -0.000966736 0.000000910 0.000489824 5 1 -0.000085668 -0.000000709 0.000044672 6 1 -0.000085731 0.000000712 0.000044715 7 6 0.001463879 -0.000000721 -0.000883870 8 1 0.000145009 -0.000001395 -0.000093334 9 6 0.001464131 0.000000376 -0.000883938 10 1 0.000145056 0.000001357 -0.000093347 11 1 -0.000110644 0.000001090 0.000063140 12 1 -0.000110581 -0.000001071 0.000063114 13 6 -0.000842150 -0.000000367 0.000401862 14 1 -0.000040596 0.000003112 0.000045101 15 1 -0.000069434 -0.000001400 0.000003963 16 6 -0.000842708 0.000000566 0.000402195 17 1 -0.000040760 -0.000003036 0.000045066 18 1 -0.000069529 0.000001378 0.000004115 19 8 0.001434178 0.000013405 -0.000723742 20 8 0.001433429 -0.000013517 -0.000723466 21 6 0.000379618 0.000000045 0.000068947 22 1 0.000019165 0.000000033 0.000106138 23 1 -0.000056945 -0.000000020 -0.000051291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464131 RMS 0.000517835 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005235870 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 7.47815 # 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 -0.735327 0.730778 1.485855 2 6 0 -1.413817 1.420993 0.557093 3 6 0 -1.414196 -1.421020 0.556723 4 6 0 -0.735597 -0.731226 1.485719 5 1 0 -0.150532 1.226052 2.257826 6 1 0 -0.151106 -1.226856 2.257692 7 6 0 0.988483 0.672589 -1.289557 8 1 0 0.499410 1.450143 -1.832726 9 6 0 0.988563 -0.672794 -1.289453 10 1 0 0.499596 -1.450493 -1.832512 11 1 0 -1.406716 -2.509409 0.531489 12 1 0 -1.405936 2.509384 0.532051 13 6 0 -2.241322 -0.771360 -0.512877 14 1 0 -1.900005 -1.138419 -1.502547 15 1 0 -3.287140 -1.132719 -0.409122 16 6 0 -2.241455 0.771828 -0.512410 17 1 0 -1.900840 1.139533 -1.502078 18 1 0 -3.287271 1.132953 -0.407759 19 8 0 1.858571 -1.167004 -0.304711 20 8 0 1.858448 1.167051 -0.304902 21 6 0 2.428195 0.000108 0.358164 22 1 0 3.511660 0.000152 0.185071 23 1 0 2.097004 0.000172 1.404741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341397 0.000000 3 C 2.440161 2.842013 0.000000 4 C 1.462004 2.440159 1.341397 0.000000 5 H 1.087759 2.127530 3.390809 2.183893 0.000000 6 H 2.183891 3.390808 2.127532 1.087760 2.452908 7 C 3.267693 3.121101 3.683044 3.556024 3.766643 8 H 3.613176 3.061457 4.197014 4.158809 4.147922 9 C 3.555861 3.683084 3.121131 3.267679 4.181667 10 H 4.158671 4.197236 3.061358 3.612992 4.931270 11 H 3.443892 3.930492 1.088708 2.126709 4.302547 12 H 2.126711 1.088708 3.930490 3.443892 2.490237 13 C 2.918796 2.576045 1.500080 2.502639 4.004728 14 H 3.712266 3.321006 2.134589 3.232861 4.774074 15 H 3.684469 3.311246 2.126945 3.203434 4.744968 16 C 2.502633 1.500079 2.576041 2.918784 3.500356 17 H 3.233148 2.134618 3.321433 3.712744 4.148246 18 H 3.203114 2.126907 3.310803 3.683946 4.117419 19 O 3.679132 4.260159 3.393758 3.182020 4.041016 20 O 3.181951 3.393411 4.260364 3.679518 3.256847 21 C 3.437069 4.101164 4.101585 3.437414 3.429503 22 H 4.501417 5.139797 5.140225 4.501755 4.383012 23 H 2.926168 3.881121 3.881680 2.926624 2.698509 6 7 8 9 10 6 H 0.000000 7 C 4.182048 0.000000 8 H 4.931634 1.067154 0.000000 9 C 3.766706 1.345382 2.245279 0.000000 10 H 4.147674 2.245281 2.900636 1.067154 0.000000 11 H 2.490237 4.379303 4.990079 3.525103 3.216183 12 H 4.302549 3.524956 3.216287 4.379241 4.990274 13 C 3.500362 3.622135 3.766787 3.323394 3.116937 14 H 4.147996 3.415916 3.544977 2.933606 2.442203 15 H 4.117702 4.723903 4.799561 4.389551 4.057881 16 C 4.004718 3.323599 3.117000 3.622671 3.767591 17 H 4.774646 2.934518 2.442746 3.417366 3.546762 18 H 4.744350 4.389940 4.058335 4.724496 4.800466 19 O 3.257037 2.260768 3.321386 1.403878 2.064305 20 O 4.041780 1.403879 2.064309 2.260767 3.321387 21 C 3.430225 2.289101 3.259266 2.289100 3.259263 22 H 4.383738 2.998852 3.904821 2.998849 3.904810 23 H 2.699466 2.990017 3.890490 2.990017 3.890494 11 12 13 14 15 11 H 0.000000 12 H 5.018793 0.000000 13 C 2.192734 3.543024 0.000000 14 H 2.502050 4.205967 1.109359 0.000000 15 H 2.513170 4.205906 1.111342 1.766283 0.000000 16 C 3.543026 2.192737 1.543187 2.178532 2.175183 17 H 4.206464 2.501820 2.178522 2.277952 2.877414 18 H 4.205410 2.513409 2.175193 2.877881 2.265672 19 O 3.628137 4.987284 4.124196 3.944936 5.146884 20 O 4.987705 3.627471 4.539692 4.568973 5.637098 21 C 4.586312 4.585550 4.812304 4.846835 5.876826 22 H 5.532479 5.531671 5.846295 5.781913 6.918103 23 H 4.397342 4.396398 4.805579 5.071961 5.793319 16 17 18 19 20 16 C 0.000000 17 H 1.109355 0.000000 18 H 1.111347 1.766286 0.000000 19 O 4.540090 4.570227 5.637384 0.000000 20 O 4.124132 3.945407 5.146859 2.334055 0.000000 21 C 4.812389 4.847612 5.876779 1.458089 1.458090 22 H 5.846392 5.782717 6.918102 2.082029 2.082027 23 H 4.805533 5.072524 5.792992 2.083597 2.083601 21 22 23 21 C 0.000000 22 H 1.097204 0.000000 23 H 1.097730 1.867846 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): 1.7830019 0.8829585 0.8433270 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 368.4149105837 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 0.000063 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) = -0.542155521633E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.48D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000891706 -0.000001007 0.000454536 2 6 -0.000971213 0.000002858 0.000514519 3 6 -0.000971541 -0.000002738 0.000514677 4 6 -0.000892045 0.000001066 0.000454776 5 1 -0.000079725 -0.000000648 0.000041875 6 1 -0.000079803 0.000000652 0.000041927 7 6 0.001309874 -0.000000597 -0.000781049 8 1 0.000129713 -0.000001342 -0.000082264 9 6 0.001310124 0.000000273 -0.000781125 10 1 0.000129762 0.000001307 -0.000082278 11 1 -0.000095139 0.000000728 0.000053200 12 1 -0.000095070 -0.000000709 0.000053165 13 6 -0.000760039 -0.000000276 0.000359643 14 1 -0.000039502 0.000002466 0.000039419 15 1 -0.000062718 -0.000001142 0.000006087 16 6 -0.000760717 0.000000453 0.000360088 17 1 -0.000039703 -0.000002372 0.000039389 18 1 -0.000062827 0.000001101 0.000006277 19 8 0.001292458 0.000012750 -0.000644727 20 8 0.001291759 -0.000012863 -0.000644474 21 6 0.000365757 0.000000033 0.000035864 22 1 0.000016917 0.000000030 0.000089355 23 1 -0.000044617 -0.000000021 -0.000048880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310124 RMS 0.000464827 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005421309 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 7.73606 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744490 0.730773 1.490510 2 6 0 -1.423605 1.420999 0.562265 3 6 0 -1.423987 -1.421025 0.561898 4 6 0 -0.744764 -0.731220 1.490376 5 1 0 -0.160335 1.225974 2.263010 6 1 0 -0.160919 -1.226778 2.262883 7 6 0 1.001727 0.672587 -1.297474 8 1 0 0.514815 1.450072 -1.842687 9 6 0 1.001810 -0.672796 -1.297371 10 1 0 0.515008 -1.450427 -1.842475 11 1 0 -1.418020 -2.509459 0.537754 12 1 0 -1.417230 2.509435 0.538310 13 6 0 -2.249041 -0.771349 -0.509222 14 1 0 -1.904745 -1.138173 -1.498011 15 1 0 -3.295012 -1.132915 -0.408237 16 6 0 -2.249182 0.771819 -0.508750 17 1 0 -1.905610 1.139299 -1.497542 18 1 0 -3.295154 1.133142 -0.406848 19 8 0 1.868377 -1.166988 -0.309645 20 8 0 1.868248 1.167035 -0.309834 21 6 0 2.432047 0.000108 0.358400 22 1 0 3.516977 0.000156 0.195149 23 1 0 2.091152 0.000170 1.401938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341361 0.000000 3 C 2.440137 2.842025 0.000000 4 C 1.461992 2.440136 1.341361 0.000000 5 H 1.087758 2.127538 3.390753 2.183833 0.000000 6 H 2.183831 3.390752 2.127540 1.087759 2.452752 7 C 3.290214 3.146583 3.704667 3.576732 3.785983 8 H 3.635029 3.089031 4.217129 4.177785 4.166868 9 C 3.576568 3.704707 3.146620 3.290208 4.199073 10 H 4.177649 4.217355 3.088944 3.634857 4.947142 11 H 3.443906 3.930539 1.088718 2.126711 4.302527 12 H 2.126712 1.088718 3.930537 3.443906 2.490311 13 C 2.918728 2.576009 1.500030 2.502569 4.004655 14 H 3.710850 3.320481 2.134094 3.231351 4.772571 15 H 3.685612 3.311573 2.127182 3.204662 4.746169 16 C 2.502564 1.500029 2.576005 2.918717 3.500313 17 H 3.231648 2.134125 3.320921 3.711343 4.146715 18 H 3.204333 2.127143 3.311118 3.685077 4.118719 19 O 3.697178 4.277271 3.415228 3.202886 4.057153 20 O 3.202805 3.414872 4.277474 3.697561 3.276911 21 C 3.450497 4.114188 4.114612 3.450846 3.442489 22 H 4.513519 5.153923 5.154356 4.513863 4.393324 23 H 2.929589 3.882953 3.883512 2.930046 2.704299 6 7 8 9 10 6 H 0.000000 7 C 4.199461 0.000000 8 H 4.947509 1.067157 0.000000 9 C 3.786059 1.345383 2.245239 0.000000 10 H 4.166637 2.245242 2.900499 1.067157 0.000000 11 H 2.490311 4.398710 5.008017 3.549167 3.244015 12 H 4.302529 3.549009 3.244102 4.398644 5.008212 13 C 3.500319 3.643320 3.788369 3.346478 3.143036 14 H 4.146457 3.430255 3.559787 2.950406 2.464013 15 H 4.119009 4.744738 4.821229 4.411909 4.083393 16 C 4.004646 3.346691 3.143102 3.643869 3.789188 17 H 4.773161 2.951348 2.464581 3.431741 3.561608 18 H 4.745536 4.412313 4.083863 4.745349 4.822156 19 O 3.277121 2.260736 3.321348 1.403841 2.064344 20 O 4.057922 1.403841 2.064348 2.260735 3.321348 21 C 3.443222 2.289096 3.259288 2.289095 3.259285 22 H 4.394066 3.001095 3.907430 3.001091 3.907419 23 H 2.705264 2.987611 3.887756 2.987611 3.887761 11 12 13 14 15 11 H 0.000000 12 H 5.018894 0.000000 13 C 2.192665 3.542990 0.000000 14 H 2.502332 4.205867 1.109415 0.000000 15 H 2.512543 4.205797 1.111298 1.766487 0.000000 16 C 3.542992 2.192667 1.543169 2.178381 2.175287 17 H 4.206378 2.502096 2.178371 2.277473 2.877496 18 H 4.205288 2.512788 2.175298 2.877976 2.266057 19 O 3.649756 5.003032 4.141194 3.955944 5.164442 20 O 5.003456 3.649076 4.555124 4.578343 5.653203 21 C 4.599251 4.598481 4.822914 4.852805 5.888181 22 H 5.547048 5.546228 5.859891 5.792897 6.931891 23 H 4.399925 4.398978 4.804691 5.066826 5.794081 16 17 18 19 20 16 C 0.000000 17 H 1.109411 0.000000 18 H 1.111303 1.766489 0.000000 19 O 4.555536 4.579633 5.653503 0.000000 20 O 4.141134 3.956441 5.164425 2.334023 0.000000 21 C 4.823007 4.853612 5.888141 1.458122 1.458123 22 H 5.859994 5.793730 6.931896 2.082049 2.082047 23 H 4.804651 5.067417 5.793757 2.083604 2.083608 21 22 23 21 C 0.000000 22 H 1.097144 0.000000 23 H 1.097808 1.867971 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): 1.7794908 0.8750385 0.8368785 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 367.8852071657 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000425 0.000000 0.000250 Rot= 1.000000 0.000000 0.000059 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) = -0.544893246897E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000816539 -0.000000993 0.000417933 2 6 -0.000860819 0.000002122 0.000450559 3 6 -0.000861185 -0.000002003 0.000450752 4 6 -0.000816937 0.000001063 0.000418214 5 1 -0.000073469 -0.000000585 0.000038752 6 1 -0.000073560 0.000000591 0.000038814 7 6 0.001170419 -0.000000480 -0.000689925 8 1 0.000115940 -0.000001291 -0.000072454 9 6 0.001170665 0.000000172 -0.000690004 10 1 0.000115989 0.000001259 -0.000072470 11 1 -0.000082473 0.000000509 0.000045319 12 1 -0.000082395 -0.000000490 0.000045275 13 6 -0.000682730 -0.000000259 0.000320161 14 1 -0.000037374 0.000001987 0.000034564 15 1 -0.000056335 -0.000000928 0.000006944 16 6 -0.000683535 0.000000417 0.000320718 17 1 -0.000037613 -0.000001878 0.000034535 18 1 -0.000056461 0.000000870 0.000007172 19 8 0.001158231 0.000011859 -0.000570942 20 8 0.001157568 -0.000011973 -0.000570702 21 6 0.000350931 0.000000023 0.000008350 22 1 0.000015376 0.000000026 0.000074194 23 1 -0.000033695 -0.000000019 -0.000045760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170665 RMS 0.000416157 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 = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005536832 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 7.99397 # 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 -0.753848 0.730767 1.495276 2 6 0 -1.433318 1.421002 0.567344 3 6 0 -1.433705 -1.421027 0.566979 4 6 0 -0.754127 -0.731213 1.495147 5 1 0 -0.170399 1.225895 2.268355 6 1 0 -0.170997 -1.226698 2.268239 7 6 0 1.014955 0.672586 -1.305300 8 1 0 0.530197 1.450003 -1.852537 9 6 0 1.015041 -0.672798 -1.305198 10 1 0 0.530397 -1.450362 -1.852327 11 1 0 -1.429022 -2.509496 0.543757 12 1 0 -1.428221 2.509474 0.544307 13 6 0 -2.256785 -0.771340 -0.505589 14 1 0 -1.909706 -1.137949 -1.493543 15 1 0 -3.302895 -1.133095 -0.407192 16 6 0 -2.256937 0.771812 -0.505110 17 1 0 -1.910610 1.139091 -1.493074 18 1 0 -3.303052 1.133311 -0.405767 19 8 0 1.878189 -1.166972 -0.314522 20 8 0 1.878054 1.167017 -0.314709 21 6 0 2.436176 0.000108 0.358372 22 1 0 3.522413 0.000160 0.204457 23 1 0 2.086104 0.000168 1.398944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341329 0.000000 3 C 2.440114 2.842029 0.000000 4 C 1.461980 2.440113 1.341329 0.000000 5 H 1.087757 2.127551 3.390695 2.183772 0.000000 6 H 2.183770 3.390695 2.127552 1.087757 2.452593 7 C 3.312896 3.171902 3.726202 3.597611 3.805552 8 H 3.657038 3.116417 4.237190 4.196925 4.186025 9 C 3.597446 3.726241 3.171947 3.312899 4.216703 10 H 4.196792 4.237419 3.116344 3.656879 4.963214 11 H 3.443916 3.930572 1.088727 2.126715 4.302502 12 H 2.126716 1.088728 3.930570 3.443916 2.490388 13 C 2.918666 2.575975 1.499986 2.502506 4.004587 14 H 3.709602 3.320005 2.133650 3.230026 4.771250 15 H 3.686599 3.311865 2.127389 3.205717 4.747201 16 C 2.502500 1.499984 2.575972 2.918656 3.500277 17 H 3.230335 2.133683 3.320461 3.710115 4.145385 18 H 3.205378 2.127349 3.311395 3.686047 4.119832 19 O 3.715427 4.294342 3.436601 3.223953 4.073546 20 O 3.223859 3.436235 4.294542 3.715809 3.297248 21 C 3.464486 4.127420 4.127847 3.464841 3.456128 22 H 4.526191 5.168148 5.168588 4.526542 4.404425 23 H 2.934004 3.885442 3.886002 2.934465 2.711104 6 7 8 9 10 6 H 0.000000 7 C 4.217101 0.000000 8 H 4.963586 1.067162 0.000000 9 C 3.805646 1.345384 2.245203 0.000000 10 H 4.185814 2.245205 2.900365 1.067163 0.000000 11 H 2.490389 4.417883 5.025774 3.572890 3.271439 12 H 4.302503 3.572718 3.271504 4.417811 5.025967 13 C 3.500283 3.664525 3.809974 3.369559 3.169094 14 H 4.145116 3.444868 3.574842 2.967488 2.486048 15 H 4.120130 4.765597 4.842934 4.434282 4.108918 16 C 4.004579 3.369781 3.169166 3.665089 3.810811 17 H 4.771864 2.968470 2.486648 3.446400 3.576709 18 H 4.746548 4.434706 4.109408 4.766229 4.843887 19 O 3.297481 2.260705 3.321314 1.403806 2.064388 20 O 4.074322 1.403807 2.064392 2.260704 3.321314 21 C 3.456876 2.289083 3.259305 2.289081 3.259302 22 H 4.405185 3.003143 3.909811 3.003140 3.909800 23 H 2.712080 2.985372 3.885228 2.985372 3.885232 11 12 13 14 15 11 H 0.000000 12 H 5.018971 0.000000 13 C 2.192603 3.542957 0.000000 14 H 2.502557 4.205753 1.109468 0.000000 15 H 2.512008 4.205718 1.111258 1.766680 0.000000 16 C 3.542958 2.192605 1.543152 2.178246 2.175383 17 H 4.206281 2.502313 2.178235 2.277040 2.877573 18 H 4.205191 2.512261 2.175393 2.878071 2.266407 19 O 3.671057 5.018584 4.158249 3.967251 5.182023 20 O 5.019011 3.670361 4.570619 4.587990 5.669330 21 C 4.612184 4.611405 4.833781 4.859162 5.899761 22 H 5.561494 5.560659 5.873543 5.804000 6.945734 23 H 4.402939 4.401988 4.804493 5.062439 5.795491 16 17 18 19 20 16 C 0.000000 17 H 1.109463 0.000000 18 H 1.111264 1.766682 0.000000 19 O 4.571047 4.589325 5.669646 0.000000 20 O 4.158195 3.967783 5.182016 2.333989 0.000000 21 C 4.833884 4.860008 5.899728 1.458154 1.458154 22 H 5.873654 5.804870 6.945745 2.082069 2.082068 23 H 4.804462 5.063066 5.795170 2.083605 2.083610 21 22 23 21 C 0.000000 22 H 1.097087 0.000000 23 H 1.097881 1.868096 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): 1.7760698 0.8671712 0.8304314 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 367.3569341813 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.547339476923E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.35D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-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 -0.000742569 -0.000000899 0.000381030 2 6 -0.000763676 0.000001625 0.000395699 3 6 -0.000764085 -0.000001507 0.000395930 4 6 -0.000743033 0.000000979 0.000381359 5 1 -0.000067121 -0.000000521 0.000035474 6 1 -0.000067227 0.000000529 0.000035545 7 6 0.001043839 -0.000000370 -0.000608809 8 1 0.000103499 -0.000001244 -0.000063726 9 6 0.001044085 0.000000079 -0.000608898 10 1 0.000103549 0.000001215 -0.000063742 11 1 -0.000071943 0.000000382 0.000038960 12 1 -0.000071853 -0.000000363 0.000038905 13 6 -0.000610614 -0.000000290 0.000283699 14 1 -0.000034662 0.000001633 0.000030383 15 1 -0.000050335 -0.000000748 0.000007009 16 6 -0.000611551 0.000000429 0.000284367 17 1 -0.000034941 -0.000001505 0.000030354 18 1 -0.000050480 0.000000673 0.000007278 19 8 0.001032613 0.000010818 -0.000503062 20 8 0.001031977 -0.000010934 -0.000502834 21 6 0.000334567 0.000000013 -0.000013560 22 1 0.000014288 0.000000023 0.000060834 23 1 -0.000024327 -0.000000019 -0.000042196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044085 RMS 0.000371514 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005592628 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 8.25188 # 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 -0.763368 0.730761 1.500133 2 6 0 -1.442987 1.421002 0.572353 3 6 0 -1.443379 -1.421025 0.571992 4 6 0 -0.763654 -0.731206 1.500008 5 1 0 -0.180675 1.225815 2.273827 6 1 0 -0.181291 -1.226617 2.273723 7 6 0 1.028175 0.672586 -1.313049 8 1 0 0.545568 1.449936 -1.862292 9 6 0 1.028264 -0.672802 -1.312949 10 1 0 0.545777 -1.450301 -1.862086 11 1 0 -1.439816 -2.509525 0.549571 12 1 0 -1.438999 2.509505 0.550110 13 6 0 -2.264544 -0.771332 -0.501984 14 1 0 -1.914819 -1.137742 -1.489134 15 1 0 -3.310783 -1.133264 -0.406052 16 6 0 -2.264709 0.771806 -0.501495 17 1 0 -1.915773 1.138904 -1.488663 18 1 0 -3.310959 1.133464 -0.404580 19 8 0 1.887985 -1.166956 -0.319332 20 8 0 1.887844 1.167000 -0.319517 21 6 0 2.440582 0.000108 0.358086 22 1 0 3.527978 0.000164 0.212976 23 1 0 2.081878 0.000165 1.395786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341302 0.000000 3 C 2.440091 2.842028 0.000000 4 C 1.461968 2.440090 1.341302 0.000000 5 H 1.087755 2.127567 3.390638 2.183711 0.000000 6 H 2.183709 3.390638 2.127569 1.087755 2.452432 7 C 3.335716 3.197110 3.747688 3.618643 3.825318 8 H 3.679189 3.143674 4.257237 4.216220 4.205370 9 C 3.618475 3.747727 3.197164 3.335732 4.234529 10 H 4.216089 4.257470 3.143618 3.679046 4.979468 11 H 3.443923 3.930595 1.088737 2.126722 4.302471 12 H 2.126723 1.088737 3.930593 3.443923 2.490469 13 C 2.918610 2.575943 1.499946 2.502449 4.004526 14 H 3.708485 3.319567 2.133248 3.228843 4.770066 15 H 3.687473 3.312131 2.127575 3.206647 4.748113 16 C 2.502444 1.499944 2.575940 2.918601 3.500247 17 H 3.229168 2.133283 3.320044 3.709023 4.144207 18 H 3.206295 2.127533 3.311641 3.686898 4.120809 19 O 3.733825 4.311380 3.457889 3.245160 4.090132 20 O 3.245050 3.457511 4.311578 3.734206 3.317779 21 C 3.478996 4.140888 4.141319 3.479358 3.470361 22 H 4.539405 5.182512 5.182959 4.539764 4.416269 23 H 2.939402 3.888636 3.889198 2.939867 2.718882 6 7 8 9 10 6 H 0.000000 7 C 4.234940 0.000000 8 H 4.979847 1.067169 0.000000 9 C 3.825435 1.345388 2.245170 0.000000 10 H 4.205184 2.245172 2.900237 1.067169 0.000000 11 H 2.490470 4.436909 5.043428 3.596380 3.298578 12 H 4.302473 3.596190 3.298618 4.436829 5.043618 13 C 3.500253 3.685746 3.831605 3.392632 3.195118 14 H 4.143924 3.459697 3.590101 2.984786 2.508250 15 H 4.121120 4.786470 4.864669 4.456660 4.134441 16 C 4.004517 3.392867 3.195198 3.686329 3.832466 17 H 4.770709 2.985820 2.508892 3.461287 3.592026 18 H 4.747432 4.457108 4.134958 4.787127 4.865652 19 O 3.318041 2.260676 3.321284 1.403774 2.064436 20 O 4.090918 1.403774 2.064440 2.260676 3.321284 21 C 3.471129 2.289063 3.259318 2.289062 3.259315 22 H 4.417052 3.004983 3.911949 3.004979 3.911938 23 H 2.719872 2.983325 3.882931 2.983326 3.882936 11 12 13 14 15 11 H 0.000000 12 H 5.019030 0.000000 13 C 2.192546 3.542924 0.000000 14 H 2.502745 4.205630 1.109517 0.000000 15 H 2.511539 4.205661 1.111222 1.766862 0.000000 16 C 3.542926 2.192548 1.543138 2.178124 2.175470 17 H 4.206182 2.502490 2.178113 2.276646 2.877646 18 H 4.205110 2.511803 2.175482 2.878166 2.266728 19 O 3.692119 5.033995 4.175329 3.978769 5.199600 20 O 5.034428 3.691402 4.586147 4.597835 5.685457 21 C 4.625193 4.624401 4.844899 4.865844 5.911568 22 H 5.575914 5.575061 5.887247 5.815157 6.959635 23 H 4.406467 4.405511 4.805010 5.058773 5.797593 16 17 18 19 20 16 C 0.000000 17 H 1.109513 0.000000 18 H 1.111228 1.766864 0.000000 19 O 4.586594 4.599227 5.685790 0.000000 20 O 4.175283 3.979346 5.199607 2.333955 0.000000 21 C 4.845013 4.866740 5.911546 1.458183 1.458184 22 H 5.887370 5.816075 6.959656 2.082090 2.082089 23 H 4.804990 5.059446 5.797273 2.083602 2.083606 21 22 23 21 C 0.000000 22 H 1.097036 0.000000 23 H 1.097948 1.868220 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): 1.7727361 0.8593615 0.8239914 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 366.8303537246 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.549519376099E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.11D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-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 -0.000671027 -0.000000773 0.000344770 2 6 -0.000677212 0.000001280 0.000347913 3 6 -0.000677682 -0.000001162 0.000348188 4 6 -0.000671557 0.000000861 0.000345150 5 1 -0.000060857 -0.000000460 0.000032172 6 1 -0.000060982 0.000000470 0.000032254 7 6 0.000928753 -0.000000269 -0.000536340 8 1 0.000092232 -0.000001205 -0.000055929 9 6 0.000929000 -0.000000010 -0.000536433 10 1 0.000092283 0.000001178 -0.000055946 11 1 -0.000062999 0.000000311 0.000033707 12 1 -0.000062897 -0.000000291 0.000033642 13 6 -0.000543887 -0.000000344 0.000250380 14 1 -0.000031699 0.000001368 0.000026749 15 1 -0.000044748 -0.000000599 0.000006636 16 6 -0.000544971 0.000000466 0.000251166 17 1 -0.000032023 -0.000001221 0.000026716 18 1 -0.000044917 0.000000507 0.000006950 19 8 0.000916263 0.000009724 -0.000441386 20 8 0.000915649 -0.000009840 -0.000441161 21 6 0.000316396 0.000000006 -0.000030100 22 1 0.000013429 0.000000021 0.000049332 23 1 -0.000016547 -0.000000018 -0.000038430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929000 RMS 0.000330624 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005606885 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 8.50980 # 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 -0.773021 0.730756 1.505061 2 6 0 -1.452630 1.421001 0.577311 3 6 0 -1.453030 -1.421022 0.576955 4 6 0 -0.773316 -0.731199 1.504943 5 1 0 -0.191123 1.225735 2.279397 6 1 0 -0.191763 -1.226536 2.279310 7 6 0 1.041391 0.672586 -1.320730 8 1 0 0.560939 1.449872 -1.871965 9 6 0 1.041484 -0.672806 -1.320631 10 1 0 0.561156 -1.450242 -1.871763 11 1 0 -1.450463 -2.509547 0.555245 12 1 0 -1.449627 2.509529 0.555771 13 6 0 -2.272309 -0.771324 -0.498407 14 1 0 -1.920036 -1.137548 -1.484773 15 1 0 -3.318672 -1.133422 -0.404861 16 6 0 -2.272492 0.771801 -0.497906 17 1 0 -1.921056 1.138736 -1.484300 18 1 0 -3.318871 1.133602 -0.403328 19 8 0 1.897751 -1.166940 -0.324071 20 8 0 1.897604 1.166983 -0.324253 21 6 0 2.445255 0.000109 0.357555 22 1 0 3.533678 0.000168 0.220720 23 1 0 2.078465 0.000163 1.392491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341278 0.000000 3 C 2.440070 2.842023 0.000000 4 C 1.461955 2.440068 1.341278 0.000000 5 H 1.087752 2.127587 3.390581 2.183648 0.000000 6 H 2.183647 3.390581 2.127588 1.087753 2.452271 7 C 3.358657 3.222240 3.769156 3.639809 3.845255 8 H 3.701471 3.170843 4.277302 4.235660 4.224884 9 C 3.639637 3.769193 3.222307 3.358687 4.252527 10 H 4.235531 4.277538 3.170807 3.701349 4.995889 11 H 3.443929 3.930611 1.088745 2.126729 4.302438 12 H 2.126730 1.088745 3.930609 3.443929 2.490551 13 C 2.918560 2.575914 1.499910 2.502399 4.004470 14 H 3.707468 3.319162 2.132880 3.227769 4.768986 15 H 3.688265 3.312378 2.127744 3.207486 4.748939 16 C 2.502394 1.499909 2.575911 2.918551 3.500224 17 H 3.228113 2.132917 3.319666 3.708038 4.143145 18 H 3.207115 2.127700 3.311861 3.687660 4.121688 19 O 3.752333 4.328392 3.479100 3.266460 4.106864 20 O 3.266332 3.478708 4.328590 3.752714 3.338446 21 C 3.493984 4.154605 4.155042 3.494355 3.485130 22 H 4.553126 5.197037 5.197494 4.553496 4.428804 23 H 2.945745 3.892548 3.893111 2.946216 2.727574 6 7 8 9 10 6 H 0.000000 7 C 4.252955 0.000000 8 H 4.996279 1.067178 0.000000 9 C 3.845399 1.345392 2.245140 0.000000 10 H 4.224730 2.245142 2.900114 1.067178 0.000000 11 H 2.490552 4.455850 5.061036 3.619715 3.325523 12 H 4.302440 3.619501 3.325530 4.455757 5.061221 13 C 3.500229 3.706980 3.853267 3.415697 3.221112 14 H 4.142846 3.474702 3.605537 3.002255 2.530584 15 H 4.122014 4.807352 4.886428 4.479036 4.159957 16 C 4.004462 3.415949 3.221203 3.707588 3.854156 17 H 4.769668 3.003356 2.531282 3.476366 3.607536 18 H 4.748222 4.479515 4.160511 4.808041 4.887450 19 O 3.338745 2.260650 3.321257 1.403743 2.064485 20 O 4.107666 1.403743 2.064489 2.260649 3.321257 21 C 3.485924 2.289040 3.259329 2.289039 3.259326 22 H 4.429617 3.006610 3.913841 3.006607 3.913830 23 H 2.728584 2.981483 3.880878 2.981484 3.880883 11 12 13 14 15 11 H 0.000000 12 H 5.019076 0.000000 13 C 2.192495 3.542893 0.000000 14 H 2.502909 4.205506 1.109565 0.000000 15 H 2.511120 4.205620 1.111189 1.767034 0.000000 16 C 3.542895 2.192497 1.543125 2.178014 2.175551 17 H 4.206088 2.502640 2.178003 2.276285 2.877712 18 H 4.205039 2.511398 2.175564 2.878261 2.267025 19 O 3.712995 5.049305 4.192411 3.990438 5.217156 20 O 5.049747 3.712253 4.601688 4.607825 5.701569 21 C 4.638327 4.637520 4.856253 4.872803 5.923599 22 H 5.590371 5.589497 5.901003 5.826329 6.973598 23 H 4.410551 4.409586 4.806238 5.055793 5.800394 16 17 18 19 20 16 C 0.000000 17 H 1.109560 0.000000 18 H 1.111195 1.767036 0.000000 19 O 4.602159 4.609291 5.701923 0.000000 20 O 4.192377 3.991074 5.217181 2.333923 0.000000 21 C 4.856384 4.873765 5.923589 1.458210 1.458211 22 H 5.901140 5.827311 6.973632 2.082113 2.082112 23 H 4.806231 5.056525 5.800077 2.083596 2.083600 21 22 23 21 C 0.000000 22 H 1.096990 0.000000 23 H 1.098011 1.868340 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): 1.7694870 0.8516135 0.8175637 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 366.3057192335 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000405 0.000000 0.000222 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) = -0.551456063599E-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-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 -0.000602744 -0.000000633 0.000309811 2 6 -0.000599522 0.000001031 0.000305709 3 6 -0.000600061 -0.000000913 0.000306032 4 6 -0.000603363 0.000000727 0.000310256 5 1 -0.000054798 -0.000000396 0.000028938 6 1 -0.000054941 0.000000408 0.000029032 7 6 0.000824019 -0.000000186 -0.000471418 8 1 0.000082005 -0.000001172 -0.000048942 9 6 0.000824270 -0.000000083 -0.000471518 10 1 0.000082057 0.000001147 -0.000048961 11 1 -0.000055248 0.000000272 0.000029258 12 1 -0.000055128 -0.000000250 0.000029180 13 6 -0.000482568 -0.000000402 0.000220201 14 1 -0.000028713 0.000001169 0.000023559 15 1 -0.000039592 -0.000000475 0.000006067 16 6 -0.000483818 0.000000507 0.000221116 17 1 -0.000029085 -0.000000999 0.000023520 18 1 -0.000039788 0.000000364 0.000006431 19 8 0.000809436 0.000008655 -0.000385873 20 8 0.000808835 -0.000008774 -0.000385647 21 6 0.000296412 0.000000000 -0.000041729 22 1 0.000012628 0.000000019 0.000039642 23 1 -0.000010295 -0.000000018 -0.000034663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824270 RMS 0.000293236 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005603758 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 8.76771 # 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 -0.782786 0.730751 1.510046 2 6 0 -1.462259 1.420998 0.582227 3 6 0 -1.462668 -1.421017 0.581878 4 6 0 -0.783093 -0.731193 1.509936 5 1 0 -0.201710 1.225655 2.285042 6 1 0 -0.202381 -1.226454 2.284978 7 6 0 1.054608 0.672586 -1.328352 8 1 0 0.576314 1.449810 -1.881567 9 6 0 1.054705 -0.672811 -1.328255 10 1 0 0.576542 -1.450187 -1.881369 11 1 0 -1.461007 -2.509565 0.560811 12 1 0 -1.460144 2.509548 0.561319 13 6 0 -2.280078 -0.771317 -0.494860 14 1 0 -1.925331 -1.137366 -1.480455 15 1 0 -3.326558 -1.133574 -0.403643 16 6 0 -2.280285 0.771796 -0.494342 17 1 0 -1.926437 1.138587 -1.479978 18 1 0 -3.326789 1.133726 -0.402030 19 8 0 1.907481 -1.166925 -0.328738 20 8 0 1.907326 1.166967 -0.328916 21 6 0 2.450182 0.000109 0.356799 22 1 0 3.539512 0.000173 0.227726 23 1 0 2.075825 0.000160 1.389083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341257 0.000000 3 C 2.440049 2.842015 0.000000 4 C 1.461943 2.440048 1.341257 0.000000 5 H 1.087750 2.127609 3.390525 2.183586 0.000000 6 H 2.183585 3.390524 2.127611 1.087750 2.452110 7 C 3.381701 3.247315 3.790624 3.661095 3.865338 8 H 3.723874 3.197952 4.297402 4.255238 4.244550 9 C 3.660917 3.790658 3.247397 3.381750 4.270675 10 H 4.255110 4.297642 3.197939 3.723776 5.012464 11 H 3.443933 3.930622 1.088753 2.126738 4.302403 12 H 2.126739 1.088753 3.930620 3.443933 2.490634 13 C 2.918516 2.575887 1.499878 2.502355 4.004419 14 H 3.706530 3.318783 2.132542 3.226782 4.767988 15 H 3.688995 3.312611 2.127901 3.208256 4.749702 16 C 2.502350 1.499877 2.575884 2.918508 3.500205 17 H 3.227152 2.132583 3.319323 3.707141 4.142178 18 H 3.207861 2.127854 3.312059 3.688350 4.122490 19 O 3.770920 4.345383 3.500241 3.287821 4.123709 20 O 3.287669 3.499831 4.345580 3.771304 3.359205 21 C 3.509402 4.168566 4.169011 3.509785 3.500374 22 H 4.567313 5.211730 5.212198 4.567698 4.441970 23 H 2.952974 3.897158 3.897725 2.953455 2.737107 6 7 8 9 10 6 H 0.000000 7 C 4.271127 0.000000 8 H 5.012869 1.067188 0.000000 9 C 3.865519 1.345397 2.245113 0.000000 10 H 4.244435 2.245115 2.899998 1.067188 0.000000 11 H 2.490635 4.474745 5.078636 3.642944 3.352332 12 H 4.302405 3.642701 3.352298 4.474636 5.078812 13 C 3.500211 3.728230 3.874964 3.438755 3.247084 14 H 4.141857 3.489857 3.621133 3.019867 2.553030 15 H 4.122838 4.828242 4.908213 4.501409 4.185465 16 C 4.004411 3.439030 3.247192 3.728868 3.875889 17 H 4.768719 3.021055 2.553801 3.491617 3.623227 18 H 4.748936 4.501929 4.186067 4.828971 4.909282 19 O 3.359549 2.260625 3.321233 1.403713 2.064534 20 O 4.124532 1.403713 2.064538 2.260624 3.321233 21 C 3.501203 2.289014 3.259340 2.289013 3.259338 22 H 4.442821 3.008034 3.915496 3.008030 3.915484 23 H 2.738144 2.979848 3.879068 2.979849 3.879074 11 12 13 14 15 11 H 0.000000 12 H 5.019114 0.000000 13 C 2.192447 3.542864 0.000000 14 H 2.503058 4.205380 1.109610 0.000000 15 H 2.510738 4.205591 1.111157 1.767194 0.000000 16 C 3.542866 2.192449 1.543114 2.177914 2.175627 17 H 4.206003 2.502770 2.177902 2.275953 2.877770 18 H 4.204970 2.511034 2.175640 2.878357 2.267301 19 O 3.733723 5.064539 4.209484 4.002222 5.234681 20 O 5.064994 3.732948 4.617232 4.617927 5.717658 21 C 4.651611 4.650782 4.867832 4.880007 5.935843 22 H 5.604901 5.604000 5.914808 5.837499 6.987627 23 H 4.415194 4.414216 4.808151 5.053461 5.803875 16 17 18 19 20 16 C 0.000000 17 H 1.109605 0.000000 18 H 1.111164 1.767196 0.000000 19 O 4.617732 4.619488 5.718037 0.000000 20 O 4.209466 4.002934 5.234731 2.333892 0.000000 21 C 4.867983 4.881053 5.935849 1.458236 1.458237 22 H 5.914965 5.838565 6.987676 2.082137 2.082136 23 H 4.808160 5.054269 5.803559 2.083587 2.083591 21 22 23 21 C 0.000000 22 H 1.096950 0.000000 23 H 1.098068 1.868456 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): 1.7663200 0.8439310 0.8111531 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 365.7832769901 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000397 0.000000 0.000212 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) = -0.553170847754E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-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 -0.000538254 -0.000000496 0.000276578 2 6 -0.000529221 0.000000845 0.000268042 3 6 -0.000529847 -0.000000726 0.000268423 4 6 -0.000538973 0.000000597 0.000277099 5 1 -0.000049018 -0.000000336 0.000025831 6 1 -0.000049185 0.000000350 0.000025939 7 6 0.000728703 -0.000000115 -0.000413157 8 1 0.000072713 -0.000001145 -0.000042673 9 6 0.000728968 -0.000000147 -0.000413273 10 1 0.000072767 0.000001123 -0.000042691 11 1 -0.000048413 0.000000249 0.000025408 12 1 -0.000048274 -0.000000225 0.000025315 13 6 -0.000426534 -0.000000459 0.000193043 14 1 -0.000025838 0.000001016 0.000020735 15 1 -0.000034865 -0.000000372 0.000005448 16 6 -0.000427975 0.000000545 0.000194107 17 1 -0.000026267 -0.000000819 0.000020686 18 1 -0.000035097 0.000000242 0.000005869 19 8 0.000712015 0.000007679 -0.000336245 20 8 0.000711417 -0.000007800 -0.000336015 21 6 0.000274853 -0.000000005 -0.000049064 22 1 0.000011770 0.000000018 0.000031637 23 1 -0.000005443 -0.000000019 -0.000031044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728968 RMS 0.000259108 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005609273 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 9.02563 # 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 -0.792643 0.730746 1.515073 2 6 0 -1.471877 1.420995 0.587108 3 6 0 -1.472299 -1.421012 0.586767 4 6 0 -0.792964 -0.731186 1.514974 5 1 0 -0.212409 1.225576 2.290743 6 1 0 -0.213119 -1.226374 2.290708 7 6 0 1.067828 0.672586 -1.335921 8 1 0 0.591701 1.449752 -1.891105 9 6 0 1.067930 -0.672816 -1.335826 10 1 0 0.591942 -1.450136 -1.890913 11 1 0 -1.471469 -2.509579 0.566289 12 1 0 -1.470572 2.509565 0.566773 13 6 0 -2.287851 -0.771311 -0.491338 14 1 0 -1.930692 -1.137191 -1.476174 15 1 0 -3.334443 -1.133722 -0.402406 16 6 0 -2.288088 0.771793 -0.490798 17 1 0 -1.931910 1.138456 -1.475691 18 1 0 -3.334714 1.133835 -0.400689 19 8 0 1.917170 -1.166912 -0.333334 20 8 0 1.917006 1.166952 -0.333509 21 6 0 2.455340 0.000109 0.355839 22 1 0 3.545473 0.000178 0.234053 23 1 0 2.073903 0.000156 1.385583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341239 0.000000 3 C 2.440030 2.842007 0.000000 4 C 1.461932 2.440029 1.341239 0.000000 5 H 1.087747 2.127633 3.390470 2.183525 0.000000 6 H 2.183523 3.390470 2.127635 1.087748 2.451950 7 C 3.404835 3.272347 3.812102 3.682489 3.885550 8 H 3.746389 3.225015 4.317549 4.274946 4.264353 9 C 3.682302 3.812130 3.272449 3.404908 4.288959 10 H 4.274818 4.317792 3.225033 3.746321 5.029182 11 H 3.443937 3.930629 1.088760 2.126747 4.302367 12 H 2.126748 1.088760 3.930628 3.443937 2.490718 13 C 2.918477 2.575862 1.499850 2.502316 4.004373 14 H 3.705658 3.318427 2.132230 3.225869 4.767057 15 H 3.689677 3.312834 2.128046 3.208971 4.750415 16 C 2.502311 1.499848 2.575859 2.918469 3.500191 17 H 3.226272 2.132275 3.319014 3.706324 4.141293 18 H 3.208544 2.127996 3.312235 3.688978 4.123229 19 O 3.789565 4.362352 3.521314 3.309219 4.140639 20 O 3.309038 3.520881 4.362551 3.789955 3.380022 21 C 3.525202 4.182755 4.183211 3.525602 3.516036 22 H 4.581921 5.226583 5.227066 4.582324 4.455699 23 H 2.961016 3.902423 3.902995 2.961509 2.747397 6 7 8 9 10 6 H 0.000000 7 C 4.289442 0.000000 8 H 5.029607 1.067199 0.000000 9 C 3.885777 1.345403 2.245089 0.000000 10 H 4.264288 2.245091 2.899888 1.067199 0.000000 11 H 2.490719 4.493619 5.096250 3.666100 3.379042 12 H 4.302368 3.665816 3.378955 4.493487 5.096412 13 C 3.500197 3.749499 3.896702 3.461810 3.273044 14 H 4.140943 3.505151 3.636882 3.037610 2.575582 15 H 4.123604 4.849143 4.930027 4.523781 4.210970 16 C 4.004365 3.462115 3.273174 3.750176 3.897673 17 H 4.767853 3.038914 2.576449 3.507037 3.639100 18 H 4.749585 4.524354 4.211636 4.849922 4.931156 19 O 3.380424 2.260601 3.321212 1.403684 2.064582 20 O 4.141492 1.403684 2.064586 2.260600 3.321212 21 C 3.516910 2.288989 3.259352 2.288988 3.259350 22 H 4.456599 3.009266 3.916929 3.009263 3.916917 23 H 2.748472 2.978412 3.877492 2.978413 3.877497 11 12 13 14 15 11 H 0.000000 12 H 5.019144 0.000000 13 C 2.192403 3.542836 0.000000 14 H 2.503196 4.205255 1.109654 0.000000 15 H 2.510384 4.205575 1.111128 1.767344 0.000000 16 C 3.542838 2.192405 1.543104 2.177823 2.175697 17 H 4.205931 2.502885 2.177810 2.275647 2.877817 18 H 4.204901 2.510705 2.175711 2.878455 2.267558 19 O 3.754324 5.079712 4.226543 4.014101 5.252172 20 O 5.080185 3.753506 4.632774 4.628124 5.733721 21 C 4.665046 4.664188 4.879617 4.887433 5.948285 22 H 5.619517 5.618580 5.928664 5.848664 7.001718 23 H 4.420370 4.419376 4.810707 5.051732 5.807994 16 17 18 19 20 16 C 0.000000 17 H 1.109648 0.000000 18 H 1.111135 1.767345 0.000000 19 O 4.633310 4.629808 5.734131 0.000000 20 O 4.226547 4.014916 5.252254 2.333864 0.000000 21 C 4.879795 4.888589 5.948311 1.458261 1.458262 22 H 5.928848 5.849841 7.001789 2.082163 2.082161 23 H 4.810738 5.052639 5.807679 2.083577 2.083581 21 22 23 21 C 0.000000 22 H 1.096915 0.000000 23 H 1.098120 1.868566 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): 1.7632333 0.8363173 0.8047641 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 365.2632617456 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000389 0.000000 0.000204 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) = -0.554683401017E-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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000477814 -0.000000368 0.000245300 2 6 -0.000465364 0.000000701 0.000234208 3 6 -0.000466103 -0.000000579 0.000234662 4 6 -0.000478650 0.000000475 0.000245908 5 1 -0.000043563 -0.000000279 0.000022885 6 1 -0.000043759 0.000000296 0.000023010 7 6 0.000642038 -0.000000061 -0.000360857 8 1 0.000064272 -0.000001124 -0.000037043 9 6 0.000642308 -0.000000197 -0.000360980 10 1 0.000064328 0.000001105 -0.000037063 11 1 -0.000042317 0.000000232 0.000022025 12 1 -0.000042155 -0.000000206 0.000021916 13 6 -0.000375543 -0.000000504 0.000168714 14 1 -0.000023144 0.000000896 0.000018220 15 1 -0.000030559 -0.000000289 0.000004856 16 6 -0.000377214 0.000000570 0.000169954 17 1 -0.000023641 -0.000000667 0.000018155 18 1 -0.000030835 0.000000137 0.000005347 19 8 0.000623625 0.000006817 -0.000292061 20 8 0.000623011 -0.000006944 -0.000291818 21 6 0.000252101 -0.000000010 -0.000052799 22 1 0.000010790 0.000000017 0.000025131 23 1 -0.000001811 -0.000000018 -0.000027668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642308 RMS 0.000228014 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005648919 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 9.28355 # 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 -0.802573 0.730742 1.520132 2 6 0 -1.481484 1.420991 0.591953 3 6 0 -1.481923 -1.421006 0.591625 4 6 0 -0.802915 -0.731179 1.520047 5 1 0 -0.223192 1.225499 2.296482 6 1 0 -0.223956 -1.226294 2.296486 7 6 0 1.081054 0.672587 -1.343444 8 1 0 0.607104 1.449697 -1.900587 9 6 0 1.081163 -0.672822 -1.343351 10 1 0 0.607360 -1.450089 -1.900403 11 1 0 -1.481862 -2.509590 0.571691 12 1 0 -1.480920 2.509578 0.572142 13 6 0 -2.295630 -0.771305 -0.487839 14 1 0 -1.936116 -1.137021 -1.471925 15 1 0 -3.342328 -1.133867 -0.401152 16 6 0 -2.295907 0.771790 -0.487269 17 1 0 -1.937484 1.138344 -1.471434 18 1 0 -3.342652 1.133929 -0.399295 19 8 0 1.926818 -1.166901 -0.337866 20 8 0 1.926644 1.166938 -0.338036 21 6 0 2.460705 0.000108 0.354701 22 1 0 3.551551 0.000183 0.239771 23 1 0 2.072627 0.000152 1.382011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341223 0.000000 3 C 2.440012 2.841997 0.000000 4 C 1.461921 2.440011 1.341223 0.000000 5 H 1.087744 2.127659 3.390417 2.183465 0.000000 6 H 2.183463 3.390417 2.127661 1.087744 2.451793 7 C 3.428046 3.297344 3.833598 3.703981 3.905871 8 H 3.769006 3.252043 4.337752 4.294778 4.284279 9 C 3.703780 3.833617 3.297472 3.428149 4.307360 10 H 4.294647 4.337996 3.252100 3.768977 5.046031 11 H 3.443940 3.930633 1.088767 2.126757 4.302330 12 H 2.126758 1.088767 3.930632 3.443940 2.490801 13 C 2.918443 2.575839 1.499824 2.502282 4.004331 14 H 3.704843 3.318089 2.131943 3.225020 4.766183 15 H 3.690318 3.313050 2.128183 3.209639 4.751089 16 C 2.502277 1.499823 2.575837 2.918434 3.500181 17 H 3.225466 2.131993 3.318738 3.705580 4.140481 18 H 3.209168 2.128127 3.312390 3.689548 4.123909 19 O 3.808251 4.379301 3.542321 3.330636 4.157632 20 O 3.330418 3.541859 4.379504 3.808650 3.400869 21 C 3.541333 4.197148 4.197620 3.541754 3.532053 22 H 4.596895 5.241582 5.242084 4.597322 4.469916 23 H 2.969784 3.908284 3.908865 2.970293 2.758355 6 7 8 9 10 6 H 0.000000 7 C 4.307886 0.000000 8 H 5.046485 1.067211 0.000000 9 C 3.906159 1.345409 2.245068 0.000000 10 H 4.284279 2.245070 2.899786 1.067211 0.000000 11 H 2.490802 4.512486 5.113892 3.689200 3.405677 12 H 4.302332 3.688864 3.405522 4.512322 5.114035 13 C 3.500187 3.770793 3.918491 3.484871 3.299005 14 H 4.140095 3.520583 3.652784 3.055484 2.598245 15 H 4.124322 4.870061 4.951881 4.546160 4.236482 16 C 4.004324 3.485217 3.299166 3.771522 3.919521 17 H 4.767065 3.056940 2.599239 3.522635 3.655165 18 H 4.750173 4.546804 4.237235 4.870906 4.953086 19 O 3.401347 2.260579 3.321194 1.403655 2.064627 20 O 4.158527 1.403655 2.064632 2.260578 3.321194 21 C 3.532987 2.288964 3.259366 2.288963 3.259363 22 H 4.470881 3.010324 3.918163 3.010321 3.918150 23 H 2.759480 2.977161 3.876131 2.977162 3.876138 11 12 13 14 15 11 H 0.000000 12 H 5.019168 0.000000 13 C 2.192363 3.542810 0.000000 14 H 2.503329 4.205128 1.109696 0.000000 15 H 2.510053 4.205571 1.111100 1.767483 0.000000 16 C 3.542812 2.192365 1.543095 2.177741 2.175762 17 H 4.205873 2.502985 2.177725 2.275365 2.877852 18 H 4.204828 2.510407 2.175778 2.878557 2.267796 19 O 3.774812 5.094830 4.243589 4.026070 5.269629 20 O 5.095329 3.773937 4.648314 4.638410 5.749761 21 C 4.678622 4.677726 4.891591 4.895065 5.960906 22 H 5.634216 5.633232 5.942570 5.859832 7.015869 23 H 4.426039 4.425021 4.813850 5.050558 5.812694 16 17 18 19 20 16 C 0.000000 17 H 1.109689 0.000000 18 H 1.111108 1.767484 0.000000 19 O 4.648897 4.640254 5.750209 0.000000 20 O 4.243624 4.027020 5.269755 2.333839 0.000000 21 C 4.891805 4.896367 5.960957 1.458285 1.458286 22 H 5.942788 5.861156 7.015969 2.082189 2.082187 23 H 4.813909 5.051596 5.812379 2.083566 2.083570 21 22 23 21 C 0.000000 22 H 1.096885 0.000000 23 H 1.098167 1.868670 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): 1.7602251 0.8287751 0.7984008 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 364.7458927531 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000383 0.000000 0.000196 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) = -0.556011908498E-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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-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 -0.000421519 -0.000000255 0.000216091 2 6 -0.000407295 0.000000586 0.000203726 3 6 -0.000408176 -0.000000460 0.000204268 4 6 -0.000422505 0.000000369 0.000216810 5 1 -0.000038443 -0.000000229 0.000020106 6 1 -0.000038673 0.000000249 0.000020251 7 6 0.000563342 -0.000000036 -0.000313948 8 1 0.000056616 -0.000001110 -0.000031991 9 6 0.000563628 -0.000000220 -0.000314088 10 1 0.000056678 0.000001093 -0.000032012 11 1 -0.000036836 0.000000217 0.000019021 12 1 -0.000036645 -0.000000186 0.000018891 13 6 -0.000329291 -0.000000537 0.000146986 14 1 -0.000020652 0.000000801 0.000015969 15 1 -0.000026658 -0.000000221 0.000004318 16 6 -0.000331247 0.000000578 0.000148442 17 1 -0.000021233 -0.000000530 0.000015882 18 1 -0.000026991 0.000000043 0.000004895 19 8 0.000543718 0.000006087 -0.000252775 20 8 0.000543084 -0.000006219 -0.000252517 21 6 0.000228628 -0.000000017 -0.000053653 22 1 0.000009677 0.000000017 0.000019914 23 1 0.000000795 -0.000000020 -0.000024584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563628 RMS 0.000199737 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005747289 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 9.54146 # 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 -0.812561 0.730738 1.525210 2 6 0 -1.491078 1.420988 0.596764 3 6 0 -1.491540 -1.420999 0.596453 4 6 0 -0.812929 -0.731172 1.525146 5 1 0 -0.234035 1.225424 2.302239 6 1 0 -0.234872 -1.226215 2.302296 7 6 0 1.094292 0.672587 -1.350927 8 1 0 0.622532 1.449646 -1.910023 9 6 0 1.094408 -0.672829 -1.350838 10 1 0 0.622807 -1.450046 -1.909848 11 1 0 -1.492192 -2.509598 0.577020 12 1 0 -1.491188 2.509589 0.577426 13 6 0 -2.303418 -0.771299 -0.484356 14 1 0 -1.941607 -1.136852 -1.467706 15 1 0 -3.350216 -1.134013 -0.399875 16 6 0 -2.303749 0.771788 -0.483747 17 1 0 -1.943178 1.138253 -1.467203 18 1 0 -3.350611 1.134004 -0.397828 19 8 0 1.936425 -1.166891 -0.342336 20 8 0 1.936239 1.166926 -0.342501 21 6 0 2.466246 0.000108 0.353410 22 1 0 3.557730 0.000189 0.244958 23 1 0 2.071919 0.000146 1.378383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341210 0.000000 3 C 2.439995 2.841987 0.000000 4 C 1.461910 2.439994 1.341210 0.000000 5 H 1.087741 2.127686 3.390365 2.183406 0.000000 6 H 2.183404 3.390365 2.127688 1.087741 2.451639 7 C 3.451323 3.322310 3.855116 3.725563 3.926283 8 H 3.791721 3.279047 4.358018 4.314730 4.304316 9 C 3.725343 3.855121 3.322473 3.451466 4.325863 10 H 4.314594 4.358262 3.279154 3.791741 5.063002 11 H 3.443943 3.930636 1.088773 2.126767 4.302293 12 H 2.126768 1.088773 3.930634 3.443943 2.490883 13 C 2.918412 2.575818 1.499801 2.502252 4.004293 14 H 3.704077 3.317764 2.131678 3.224228 4.765357 15 H 3.690927 3.313263 2.128310 3.210266 4.751730 16 C 2.502246 1.499800 2.575816 2.918404 3.500174 17 H 3.224733 2.131735 3.318497 3.704910 4.139742 18 H 3.209736 2.128247 3.312519 3.690060 4.124533 19 O 3.826964 4.396227 3.563263 3.352057 4.174667 20 O 3.351792 3.562762 4.396437 3.827376 3.421719 21 C 3.557740 4.211715 4.212207 3.558192 3.548359 22 H 4.612179 5.256701 5.257229 4.612639 4.484539 23 H 2.979185 3.914673 3.915266 2.979717 2.769880 6 7 8 9 10 6 H 0.000000 7 C 4.326449 0.000000 8 H 5.063497 1.067224 0.000000 9 C 3.926654 1.345415 2.245050 0.000000 10 H 4.304401 2.245052 2.899691 1.067224 0.000000 11 H 2.490885 4.531355 5.131574 3.712258 3.432256 12 H 4.302295 3.711849 3.432010 4.531147 5.131687 13 C 3.500180 3.792121 3.940343 3.507949 3.324984 14 H 4.139305 3.536154 3.668845 3.073493 2.621030 15 H 4.124996 4.891007 4.973787 4.568555 4.262019 16 C 4.004286 3.508351 3.325188 3.792919 3.941451 17 H 4.766355 3.075156 2.622197 3.538429 3.671444 18 H 4.750699 4.569296 4.262890 4.891939 4.975095 19 O 3.422299 2.260559 3.321178 1.403627 2.064671 20 O 4.175620 1.403627 2.064675 2.260558 3.321178 21 C 3.549375 2.288941 3.259382 2.288940 3.259379 22 H 4.485593 3.011228 3.919216 3.011225 3.919202 23 H 2.771076 2.976082 3.874969 2.976083 3.874977 11 12 13 14 15 11 H 0.000000 12 H 5.019187 0.000000 13 C 2.192325 3.542785 0.000000 14 H 2.503459 4.204994 1.109736 0.000000 15 H 2.509743 4.205584 1.111073 1.767611 0.000000 16 C 3.542787 2.192327 1.543087 2.177666 2.175822 17 H 4.205835 2.503071 2.177648 2.275105 2.877870 18 H 4.204746 2.510141 2.175840 2.878666 2.268018 19 O 3.795193 5.109893 4.260626 4.038130 5.287056 20 O 5.110429 3.794241 4.663854 4.648781 5.765780 21 C 4.692319 4.691371 4.903735 4.902888 5.973684 22 H 5.648984 5.647938 5.956522 5.871013 7.030074 23 H 4.432142 4.431091 4.817520 5.049888 5.817908 16 17 18 19 20 16 C 0.000000 17 H 1.109728 0.000000 18 H 1.111082 1.767612 0.000000 19 O 4.664499 4.650842 5.766277 0.000000 20 O 4.260703 4.039264 5.287243 2.333817 0.000000 21 C 4.903996 4.904388 5.973769 1.458307 1.458308 22 H 5.956788 5.872535 7.030213 2.082216 2.082214 23 H 4.817616 5.051103 5.817593 2.083556 2.083561 21 22 23 21 C 0.000000 22 H 1.096859 0.000000 23 H 1.098209 1.868767 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): 1.7572939 0.8213069 0.7920667 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 364.2313697322 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000377 0.000000 0.000189 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) = -0.557173199393E-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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-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 -0.000369303 -0.000000152 0.000188927 2 6 -0.000354516 0.000000496 0.000176264 3 6 -0.000355582 -0.000000363 0.000176914 4 6 -0.000370484 0.000000276 0.000189791 5 1 -0.000033673 -0.000000179 0.000017520 6 1 -0.000033953 0.000000205 0.000017692 7 6 0.000492089 -0.000000008 -0.000271892 8 1 0.000049689 -0.000001102 -0.000027467 9 6 0.000492387 -0.000000252 -0.000272042 10 1 0.000049757 0.000001087 -0.000027490 11 1 -0.000031925 0.000000203 0.000016361 12 1 -0.000031694 -0.000000167 0.000016203 13 6 -0.000287440 -0.000000554 0.000127596 14 1 -0.000018361 0.000000731 0.000013950 15 1 -0.000023127 -0.000000175 0.000003841 16 6 -0.000289767 0.000000566 0.000129330 17 1 -0.000019049 -0.000000407 0.000013833 18 1 -0.000023539 -0.000000037 0.000004529 19 8 0.000471619 0.000005496 -0.000217908 20 8 0.000470942 -0.000005636 -0.000217620 21 6 0.000204927 -0.000000023 -0.000052290 22 1 0.000008435 0.000000017 0.000015776 23 1 0.000002568 -0.000000022 -0.000021817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492387 RMS 0.000174071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005931329 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 9.79938 # 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 -0.822586 0.730735 1.530296 2 6 0 -1.500655 1.420985 0.601538 3 6 0 -1.501149 -1.420992 0.601251 4 6 0 -0.822993 -0.731165 1.530259 5 1 0 -0.244908 1.225351 2.307994 6 1 0 -0.245846 -1.226138 2.308125 7 6 0 1.107547 0.672586 -1.358378 8 1 0 0.637995 1.449597 -1.919423 9 6 0 1.107672 -0.672836 -1.358294 10 1 0 0.638294 -1.450007 -1.919260 11 1 0 -1.502464 -2.509604 0.582282 12 1 0 -1.501373 2.509599 0.582624 13 6 0 -2.311222 -0.771294 -0.480884 14 1 0 -1.947168 -1.136679 -1.463511 15 1 0 -3.358111 -1.134165 -0.398568 16 6 0 -2.311628 0.771786 -0.480220 17 1 0 -1.949020 1.138186 -1.462993 18 1 0 -3.358605 1.134057 -0.396259 19 8 0 1.945993 -1.166884 -0.346748 20 8 0 1.945792 1.166915 -0.346906 21 6 0 2.471935 0.000108 0.351994 22 1 0 3.563991 0.000197 0.249692 23 1 0 2.071695 0.000139 1.374713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341198 0.000000 3 C 2.439980 2.841977 0.000000 4 C 1.461901 2.439979 1.341198 0.000000 5 H 1.087737 2.127714 3.390316 2.183348 0.000000 6 H 2.183346 3.390316 2.127716 1.087738 2.451488 7 C 3.474656 3.347251 3.876662 3.747229 3.946767 8 H 3.814527 3.306038 4.378357 4.334802 4.324449 9 C 3.746980 3.876648 3.347462 3.474854 4.344451 10 H 4.334656 4.378598 3.306212 3.814613 5.080085 11 H 3.443946 3.930636 1.088778 2.126778 4.302257 12 H 2.126779 1.088779 3.930635 3.443946 2.490964 13 C 2.918385 2.575799 1.499780 2.502225 4.004258 14 H 3.703350 3.317446 2.131434 3.223487 4.764570 15 H 3.691511 3.313479 2.128430 3.210857 4.752349 16 C 2.502219 1.499779 2.575797 2.918376 3.500170 17 H 3.224073 2.131500 3.318295 3.704317 4.139075 18 H 3.210244 2.128357 3.312619 3.690508 4.125097 19 O 3.845684 4.413127 3.584141 3.373468 4.191717 20 O 3.373138 3.583587 4.413351 3.846119 3.442540 21 C 3.574365 4.226421 4.226943 3.574859 3.564883 22 H 4.627710 5.271914 5.272478 4.628215 4.499481 23 H 2.989121 3.921516 3.922126 2.989686 2.781871 6 7 8 9 10 6 H 0.000000 7 C 4.345120 0.000000 8 H 5.080639 1.067237 0.000000 9 C 3.947250 1.345422 2.245035 0.000000 10 H 4.324651 2.245037 2.899604 1.067237 0.000000 11 H 2.490966 4.550237 5.149307 3.735287 3.458801 12 H 4.302259 3.734778 3.458430 4.549964 5.149377 13 C 3.500176 3.813498 3.962275 3.531059 3.351003 14 H 4.138568 3.551870 3.685071 3.091646 2.643955 15 H 4.125632 4.911994 4.995766 4.590982 4.287600 16 C 4.004251 3.531538 3.351270 3.814389 3.963489 17 H 4.765728 3.093595 2.645364 3.554452 3.687970 18 H 4.751156 4.591856 4.288637 4.913044 4.997212 19 O 3.443257 2.260539 3.321165 1.403599 2.064711 20 O 4.192752 1.403599 2.064716 2.260538 3.321164 21 C 3.566015 2.288920 3.259400 2.288919 3.259397 22 H 4.500656 3.011995 3.920112 3.011992 3.920096 23 H 2.783165 2.975156 3.873984 2.975158 3.873993 11 12 13 14 15 11 H 0.000000 12 H 5.019203 0.000000 13 C 2.192290 3.542762 0.000000 14 H 2.503588 4.204848 1.109773 0.000000 15 H 2.509447 4.205618 1.111048 1.767730 0.000000 16 C 3.542764 2.192292 1.543080 2.177598 2.175877 17 H 4.205822 2.503140 2.177577 2.274866 2.877867 18 H 4.204648 2.509908 2.175899 2.878789 2.268223 19 O 3.815475 5.124899 4.277659 4.050281 5.304458 20 O 5.125491 3.814417 4.679399 4.659237 5.781784 21 C 4.706117 4.705095 4.916028 4.910888 5.986597 22 H 5.663805 5.662673 5.970517 5.882213 7.044325 23 H 4.438623 4.437523 4.821650 5.049667 5.823570 16 17 18 19 20 16 C 0.000000 17 H 1.109764 0.000000 18 H 1.111058 1.767730 0.000000 19 O 4.680128 4.661596 5.782347 0.000000 20 O 4.277795 4.051671 5.304729 2.333798 0.000000 21 C 4.916355 4.912662 5.986729 1.458329 1.458330 22 H 5.970848 5.884013 7.044518 2.082243 2.082241 23 H 4.821798 5.051126 5.823252 2.083548 2.083552 21 22 23 21 C 0.000000 22 H 1.096838 0.000000 23 H 1.098247 1.868856 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): 1.7544382 0.8139146 0.7857653 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 363.7198771633 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000372 0.000000 0.000184 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) = -0.558182865922E-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-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 -0.000321080 -0.000000062 0.000163797 2 6 -0.000306634 0.000000427 0.000151547 3 6 -0.000307953 -0.000000282 0.000152344 4 6 -0.000322523 0.000000199 0.000164857 5 1 -0.000029243 -0.000000131 0.000015118 6 1 -0.000029584 0.000000165 0.000015323 7 6 0.000427729 0.000000008 -0.000234262 8 1 0.000043445 -0.000001101 -0.000023424 9 6 0.000428063 -0.000000280 -0.000234443 10 1 0.000043519 0.000001091 -0.000023448 11 1 -0.000027523 0.000000191 0.000014003 12 1 -0.000027238 -0.000000147 0.000013809 13 6 -0.000249635 -0.000000565 0.000110303 14 1 -0.000016250 0.000000684 0.000012140 15 1 -0.000019941 -0.000000148 0.000003408 16 6 -0.000252463 0.000000535 0.000112409 17 1 -0.000017083 -0.000000286 0.000011978 18 1 -0.000020460 -0.000000107 0.000004245 19 8 0.000406684 0.000005029 -0.000186938 20 8 0.000405950 -0.000005181 -0.000186616 21 6 0.000181443 -0.000000031 -0.000049312 22 1 0.000007092 0.000000018 0.000012521 23 1 0.000003683 -0.000000025 -0.000019359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428063 RMS 0.000150827 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006225309 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 10.05730 # 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 -0.832629 0.730734 1.535372 2 6 0 -1.510208 1.420982 0.606272 3 6 0 -1.510749 -1.420984 0.606020 4 6 0 -0.833090 -0.731158 1.535375 5 1 0 -0.255775 1.225281 2.313721 6 1 0 -0.256857 -1.226062 2.313958 7 6 0 1.120830 0.672585 -1.365807 8 1 0 0.653510 1.449550 -1.928802 9 6 0 1.120967 -0.672844 -1.365730 10 1 0 0.653840 -1.449974 -1.928656 11 1 0 -1.512684 -2.509608 0.587483 12 1 0 -1.511468 2.509607 0.587733 13 6 0 -2.319046 -0.771288 -0.477418 14 1 0 -1.952801 -1.136493 -1.459338 15 1 0 -3.366015 -1.134331 -0.397230 16 6 0 -2.319559 0.771785 -0.476675 17 1 0 -1.955054 1.138152 -1.458797 18 1 0 -3.366650 1.134080 -0.394546 19 8 0 1.955522 -1.166878 -0.351105 20 8 0 1.955301 1.166905 -0.351254 21 6 0 2.477739 0.000107 0.350480 22 1 0 3.570312 0.000206 0.254055 23 1 0 2.071872 0.000130 1.371016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341187 0.000000 3 C 2.439966 2.841966 0.000000 4 C 1.461892 2.439965 1.341187 0.000000 5 H 1.087734 2.127742 3.390269 2.183293 0.000000 6 H 2.183291 3.390269 2.127744 1.087734 2.451343 7 C 3.498031 3.372173 3.898248 3.768973 3.967297 8 H 3.837422 3.333030 4.398785 4.354996 4.344663 9 C 3.768681 3.898202 3.372453 3.498307 4.363102 10 H 4.354833 4.399017 3.333297 3.837600 5.097269 11 H 3.443949 3.930636 1.088783 2.126789 4.302222 12 H 2.126790 1.088784 3.930634 3.443949 2.491043 13 C 2.918361 2.575782 1.499762 2.502201 4.004227 14 H 3.702649 3.317124 2.131208 3.222787 4.763806 15 H 3.692081 3.313708 2.128542 3.211420 4.752959 16 C 2.502195 1.499760 2.575780 2.918352 3.500168 17 H 3.223489 2.131289 3.318140 3.703808 4.138482 18 H 3.210690 2.128456 3.312681 3.690885 4.125599 19 O 3.864390 4.429996 3.604953 3.394851 4.208747 20 O 3.394431 3.604326 4.430242 3.864860 3.463287 21 C 3.591145 4.241230 4.241796 3.591701 3.581545 22 H 4.643418 5.287187 5.287801 4.643988 4.514640 23 H 2.999487 3.928734 3.929371 3.000100 2.794214 6 7 8 9 10 6 H 0.000000 7 C 4.363892 0.000000 8 H 5.097910 1.067251 0.000000 9 C 3.967941 1.345429 2.245022 0.000000 10 H 4.345030 2.245024 2.899524 1.067251 0.000000 11 H 2.491046 4.569146 5.167110 3.758306 3.485343 12 H 4.302223 3.757654 3.484795 4.568777 5.167113 13 C 3.500175 3.834938 3.984310 3.554220 3.377093 14 H 4.137876 3.567732 3.701469 3.109949 2.667041 15 H 4.126236 4.933038 5.017842 4.613455 4.313251 16 C 4.004219 3.554810 3.377451 3.835960 3.985670 17 H 4.765193 3.112308 2.668797 3.570752 3.704793 18 H 4.751534 4.614520 4.314527 4.934255 5.019479 19 O 3.464200 2.260521 3.321153 1.403572 2.064748 20 O 4.209904 1.403572 2.064754 2.260520 3.321152 21 C 3.582841 2.288902 3.259420 2.288901 3.259417 22 H 4.515989 3.012642 3.920867 3.012638 3.920849 23 H 2.795651 2.974370 3.873160 2.974372 3.873171 11 12 13 14 15 11 H 0.000000 12 H 5.019215 0.000000 13 C 2.192257 3.542740 0.000000 14 H 2.503722 4.204679 1.109810 0.000000 15 H 2.509160 4.205684 1.111024 1.767839 0.000000 16 C 3.542743 2.192259 1.543074 2.177537 2.175928 17 H 4.205842 2.503187 2.177512 2.274646 2.877831 18 H 4.204526 2.509710 2.175953 2.878933 2.268413 19 O 3.835665 5.139842 4.294691 4.062522 5.321836 20 O 5.140515 3.834454 4.694950 4.669770 5.797776 21 C 4.719991 4.718861 4.928448 4.919042 5.999623 22 H 5.678661 5.677405 5.984546 5.893434 7.058610 23 H 4.445419 4.444247 4.826174 5.049832 5.829606 16 17 18 19 20 16 C 0.000000 17 H 1.109798 0.000000 18 H 1.111036 1.767838 0.000000 19 O 4.695796 4.672552 5.798431 0.000000 20 O 4.294914 4.064279 5.322228 2.333782 0.000000 21 C 4.928868 4.921207 5.999819 1.458350 1.458351 22 H 5.984971 5.895630 7.058880 2.082270 2.082269 23 H 4.826394 5.051640 5.829285 2.083541 2.083546 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.098281 1.868936 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): 1.7516572 0.8066002 0.7794995 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 363.2115886772 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.559055368932E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-08 Max=6.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-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 -0.000276707 0.000000013 0.000140642 2 6 -0.000263296 0.000000379 0.000129350 3 6 -0.000264966 -0.000000214 0.000130350 4 6 -0.000278522 0.000000142 0.000141976 5 1 -0.000025135 -0.000000088 0.000012895 6 1 -0.000025566 0.000000131 0.000013147 7 6 0.000369788 0.000000017 -0.000200671 8 1 0.000037840 -0.000001111 -0.000019814 9 6 0.000370171 -0.000000307 -0.000200893 10 1 0.000037923 0.000001106 -0.000019839 11 1 -0.000023588 0.000000180 0.000011919 12 1 -0.000023230 -0.000000124 0.000011677 13 6 -0.000215521 -0.000000566 0.000094857 14 1 -0.000014295 0.000000664 0.000010524 15 1 -0.000017063 -0.000000141 0.000002997 16 6 -0.000219051 0.000000479 0.000097484 17 1 -0.000015330 -0.000000161 0.000010297 18 1 -0.000017737 -0.000000174 0.000004045 19 8 0.000348302 0.000004673 -0.000159440 20 8 0.000347469 -0.000004847 -0.000159063 21 6 0.000158540 -0.000000043 -0.000045217 22 1 0.000005680 0.000000019 0.000009978 23 1 0.000004294 -0.000000028 -0.000017199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370171 RMS 0.000129830 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006663475 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 10.31522 # 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 -0.842663 0.730733 1.540422 2 6 0 -1.519730 1.420980 0.610960 3 6 0 -1.520341 -1.420976 0.610761 4 6 0 -0.843205 -0.731150 1.540485 5 1 0 -0.266591 1.225215 2.319387 6 1 0 -0.267887 -1.225988 2.319782 7 6 0 1.134152 0.672583 -1.373226 8 1 0 0.669099 1.449506 -1.938179 9 6 0 1.134306 -0.672853 -1.373157 10 1 0 0.669473 -1.449945 -1.938058 11 1 0 -1.522863 -2.509610 0.592633 12 1 0 -1.521462 2.509615 0.592744 13 6 0 -2.326893 -0.771283 -0.473954 14 1 0 -1.958493 -1.136281 -1.455184 15 1 0 -3.373928 -1.134525 -0.395871 16 6 0 -2.327566 0.771786 -0.473095 17 1 0 -1.961342 1.138162 -1.454610 18 1 0 -3.374771 1.134061 -0.392629 19 8 0 1.965008 -1.166873 -0.355407 20 8 0 1.964763 1.166895 -0.355542 21 6 0 2.483621 0.000105 0.348897 22 1 0 3.576664 0.000218 0.258130 23 1 0 2.072361 0.000117 1.367303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341179 0.000000 3 C 2.439953 2.841956 0.000000 4 C 1.461884 2.439952 1.341178 0.000000 5 H 1.087730 2.127769 3.390224 2.183240 0.000000 6 H 2.183237 3.390224 2.127772 1.087731 2.451203 7 C 3.521438 3.397084 3.919889 3.790794 3.987841 8 H 3.860405 3.360044 4.419322 4.375320 4.364939 9 C 3.790436 3.919792 3.397465 3.521826 4.381787 10 H 4.375127 4.419538 3.360446 3.860715 5.114541 11 H 3.443951 3.930634 1.088788 2.126800 4.302187 12 H 2.126800 1.088788 3.930632 3.443952 2.491120 13 C 2.918339 2.575766 1.499745 2.502181 4.004198 14 H 3.701955 3.316783 2.130999 3.222116 4.763043 15 H 3.692658 3.313965 2.128649 3.211969 4.753582 16 C 2.502173 1.499743 2.575764 2.918329 3.500167 17 H 3.222989 2.131100 3.318045 3.703397 4.137972 18 H 3.211064 2.128542 3.312690 3.691175 4.126030 19 O 3.883052 4.446825 3.625701 3.416185 4.225712 20 O 3.415634 3.624966 4.447108 3.883578 3.483904 21 C 3.608007 4.256099 4.256731 3.608654 3.598248 22 H 4.659225 5.302479 5.303169 4.659890 4.529902 23 H 3.010172 3.936245 3.936924 3.010859 2.806782 6 7 8 9 10 6 H 0.000000 7 C 4.382760 0.000000 8 H 5.115314 1.067266 0.000000 9 C 3.988722 1.345436 2.245012 0.000000 10 H 4.365547 2.245014 2.899452 1.067265 0.000000 11 H 2.491123 4.588102 5.185008 3.781343 3.511926 12 H 4.302189 3.780477 3.511119 4.587589 5.184908 13 C 3.500175 3.856459 4.006473 3.577451 3.403291 14 H 4.137217 3.583735 3.718039 3.128402 2.690307 15 H 4.126818 4.954155 5.040040 4.635990 4.339000 16 C 4.004190 3.578207 3.403788 3.857674 4.008047 17 H 4.764769 3.131369 2.692581 3.587402 3.721990 18 H 4.751814 4.637340 4.340635 4.955618 5.041958 19 O 3.485104 2.260504 3.321143 1.403545 2.064783 20 O 4.227052 1.403545 2.064789 2.260502 3.321142 21 C 3.599790 2.288886 3.259443 2.288885 3.259439 22 H 4.531507 3.013181 3.921498 3.013177 3.921477 23 H 2.808435 2.973710 3.872478 2.973712 3.872492 11 12 13 14 15 11 H 0.000000 12 H 5.019225 0.000000 13 C 2.192226 3.542718 0.000000 14 H 2.503869 4.204469 1.109844 0.000000 15 H 2.508873 4.205799 1.111001 1.767938 0.000000 16 C 3.542722 2.192229 1.543069 2.177483 2.175973 17 H 4.205914 2.503205 2.177451 2.274445 2.877748 18 H 4.204360 2.509554 2.176005 2.879118 2.268588 19 O 3.855771 5.154709 4.311724 4.074838 5.339188 20 O 5.155508 3.854336 4.710506 4.680359 5.813758 21 C 4.733919 4.732630 4.940968 4.927317 6.012732 22 H 5.693532 5.692094 5.998596 5.904662 7.072913 23 H 4.452470 4.451189 4.831017 5.050309 5.835946 16 17 18 19 20 16 C 0.000000 17 H 1.109830 0.000000 18 H 1.111016 1.767936 0.000000 19 O 4.711522 4.683766 5.814545 0.000000 20 O 4.312078 4.077141 5.339763 2.333768 0.000000 21 C 4.941526 4.930061 6.013025 1.458369 1.458371 22 H 5.999161 5.907445 7.073298 2.082298 2.082296 23 H 4.831345 5.052633 5.835618 2.083536 2.083542 21 22 23 21 C 0.000000 22 H 1.096806 0.000000 23 H 1.098311 1.869009 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): 1.7489498 0.7993654 0.7732724 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 362.7066791641 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000364 0.000000 0.000175 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) = -0.559804132656E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-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 -0.000236015 0.000000077 0.000119385 2 6 -0.000224157 0.000000352 0.000109453 3 6 -0.000226352 -0.000000159 0.000110748 4 6 -0.000238362 0.000000105 0.000121115 5 1 -0.000021334 -0.000000044 0.000010847 6 1 -0.000021898 0.000000105 0.000011167 7 6 0.000317814 0.000000016 -0.000170755 8 1 0.000032829 -0.000001133 -0.000016593 9 6 0.000318257 -0.000000336 -0.000171025 10 1 0.000032929 0.000001137 -0.000016622 11 1 -0.000020095 0.000000172 0.000010091 12 1 -0.000019628 -0.000000098 0.000009777 13 6 -0.000184724 -0.000000568 0.000081012 14 1 -0.000012461 0.000000678 0.000009093 15 1 -0.000014450 -0.000000156 0.000002581 16 6 -0.000189290 0.000000399 0.000084409 17 1 -0.000013792 -0.000000022 0.000008763 18 1 -0.000015356 -0.000000244 0.000003936 19 8 0.000295903 0.000004417 -0.000135060 20 8 0.000294926 -0.000004625 -0.000134596 21 6 0.000136509 -0.000000057 -0.000040410 22 1 0.000004222 0.000000021 0.000008007 23 1 0.000004523 -0.000000035 -0.000015325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318257 RMS 0.000110919 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007294374 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 10.57314 # 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 -0.852653 0.730735 1.545420 2 6 0 -1.529208 1.420980 0.615596 3 6 0 -1.529929 -1.420966 0.615479 4 6 0 -0.853321 -0.731141 1.545577 5 1 0 -0.277290 1.225154 2.324944 6 1 0 -0.278919 -1.225914 2.325585 7 6 0 1.147532 0.672579 -1.380649 8 1 0 0.684791 1.449463 -1.947579 9 6 0 1.147709 -0.672864 -1.380594 10 1 0 0.685226 -1.449923 -1.947494 11 1 0 -1.533022 -2.509610 0.597747 12 1 0 -1.531330 2.509622 0.597641 13 6 0 -2.334762 -0.771277 -0.470493 14 1 0 -1.964208 -1.136015 -1.451046 15 1 0 -3.381841 -1.134771 -0.394523 16 6 0 -2.335682 0.771787 -0.469453 17 1 0 -1.967985 1.138242 -1.450420 18 1 0 -3.383007 1.133975 -0.390415 19 8 0 1.974450 -1.166872 -0.359653 20 8 0 1.974169 1.166885 -0.359769 21 6 0 2.489541 0.000103 0.347276 22 1 0 3.583016 0.000234 0.262006 23 1 0 2.073067 0.000099 1.363590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341171 0.000000 3 C 2.439941 2.841946 0.000000 4 C 1.461876 2.439941 1.341171 0.000000 5 H 1.087727 2.127797 3.390181 2.183189 0.000000 6 H 2.183187 3.390182 2.127800 1.087727 2.451069 7 C 3.544855 3.421992 3.941605 3.812694 4.008351 8 H 3.883471 3.387103 4.440002 4.395789 4.385245 9 C 3.812229 3.941426 3.422529 3.545418 4.400467 10 H 4.395542 4.440184 3.387711 3.883982 5.131881 11 H 3.443955 3.930632 1.088792 2.126811 4.302155 12 H 2.126811 1.088792 3.930629 3.443955 2.491194 13 C 2.918320 2.575751 1.499730 2.502162 4.004172 14 H 3.701232 3.316392 2.130803 3.221450 4.762238 15 H 3.693276 3.314280 2.128754 3.212525 4.754260 16 C 2.502154 1.499727 2.575749 2.918309 3.500167 17 H 3.222590 2.130935 3.318038 3.703115 4.137556 18 H 3.211347 2.128614 3.312619 3.691345 4.126374 19 O 3.901631 4.463598 3.646384 3.437448 4.242545 20 O 3.436698 3.645484 4.463943 3.902249 3.504304 21 C 3.624863 4.270976 4.271711 3.625655 3.614869 22 H 4.675034 5.317742 5.318548 4.675847 4.545119 23 H 3.021047 3.943956 3.944702 3.021850 2.819422 6 7 8 9 10 6 H 0.000000 7 C 4.401728 0.000000 8 H 5.132866 1.067281 0.000000 9 C 4.009600 1.345443 2.245003 0.000000 10 H 4.386224 2.245006 2.899386 1.067280 0.000000 11 H 2.491199 4.607140 5.203042 3.804443 3.538618 12 H 4.302157 3.803243 3.537411 4.606396 5.202772 13 C 3.500177 3.878076 4.028793 3.600774 3.429639 14 H 4.136571 3.599846 3.734761 3.146982 2.713761 15 H 4.127399 4.975357 5.062386 4.658596 4.364869 16 C 4.004162 3.601790 3.430358 3.879588 4.030693 17 H 4.764493 3.150897 2.716845 3.604515 3.739681 18 H 4.751956 4.660389 4.367067 4.977199 5.064736 19 O 3.505947 2.260488 3.321135 1.403519 2.064814 20 O 4.244175 1.403518 2.064821 2.260486 3.321134 21 C 3.616794 2.288873 3.259468 2.288872 3.259463 22 H 4.547124 3.013627 3.922020 3.013621 3.921993 23 H 2.821415 2.973162 3.871926 2.973165 3.871943 11 12 13 14 15 11 H 0.000000 12 H 5.019232 0.000000 13 C 2.192197 3.542698 0.000000 14 H 2.504044 4.204185 1.109878 0.000000 15 H 2.508568 4.205994 1.110979 1.768029 0.000000 16 C 3.542703 2.192200 1.543064 2.177436 2.176012 17 H 4.206068 2.503179 2.177394 2.274260 2.877586 18 H 4.204119 2.509456 2.176054 2.879372 2.268750 19 O 3.875812 5.169479 4.328752 4.087189 5.356501 20 O 5.170478 3.874029 4.726057 4.690953 5.829724 21 C 4.747885 4.746343 4.953552 4.935647 6.025889 22 H 5.708404 5.706682 6.012643 5.915851 7.087207 23 H 4.459712 4.458258 4.836098 5.050992 5.842510 16 17 18 19 20 16 C 0.000000 17 H 1.109859 0.000000 18 H 1.110998 1.768026 0.000000 19 O 4.727334 4.695329 5.830711 0.000000 20 O 4.329312 4.090344 5.357365 2.333757 0.000000 21 C 4.954323 4.939293 6.026332 1.458388 1.458390 22 H 6.013427 5.919550 7.087771 2.082325 2.082323 23 H 4.836591 5.054120 5.842170 2.083534 2.083540 21 22 23 21 C 0.000000 22 H 1.096794 0.000000 23 H 1.098337 1.869073 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): 1.7463153 0.7922123 0.7670873 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 362.2053462518 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000362 0.000000 0.000171 Rot= 1.000000 -0.000001 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) = -0.560441631578E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.22D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-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 -0.000198789 0.000000131 0.000099915 2 6 -0.000188867 0.000000356 0.000091641 3 6 -0.000191863 -0.000000112 0.000093381 4 6 -0.000201974 0.000000098 0.000102277 5 1 -0.000017811 -0.000000003 0.000008962 6 1 -0.000018585 0.000000087 0.000009385 7 6 0.000271370 0.000000009 -0.000144162 8 1 0.000028380 -0.000001170 -0.000013719 9 6 0.000271911 -0.000000377 -0.000144517 10 1 0.000028500 0.000001189 -0.000013748 11 1 -0.000017019 0.000000168 0.000008506 12 1 -0.000016384 -0.000000071 0.000008080 13 6 -0.000156833 -0.000000577 0.000068505 14 1 -0.000010705 0.000000746 0.000007851 15 1 -0.000012043 -0.000000200 0.000002111 16 6 -0.000163017 0.000000279 0.000073090 17 1 -0.000012492 0.000000149 0.000007358 18 1 -0.000013315 -0.000000334 0.000003946 19 8 0.000248997 0.000004259 -0.000113502 20 8 0.000247791 -0.000004520 -0.000112913 21 6 0.000115544 -0.000000087 -0.000035210 22 1 0.000002729 0.000000023 0.000006495 23 1 0.000004474 -0.000000044 -0.000013729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271911 RMS 0.000093946 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008199082 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 10.83106 # 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 -0.862549 0.730740 1.550332 2 6 0 -1.538621 1.420982 0.620162 3 6 0 -1.539523 -1.420955 0.620184 4 6 0 -0.863426 -0.731129 1.550643 5 1 0 -0.287775 1.225101 2.330322 6 1 0 -0.289955 -1.225840 2.331370 7 6 0 1.160989 0.672572 -1.388094 8 1 0 0.700624 1.449420 -1.957033 9 6 0 1.161201 -0.672878 -1.388060 10 1 0 0.701152 -1.449908 -1.957005 11 1 0 -1.543201 -2.509607 0.602859 12 1 0 -1.541027 2.509630 0.602391 13 6 0 -2.342635 -0.771269 -0.467045 14 1 0 -1.969847 -1.135644 -1.446924 15 1 0 -3.389724 -1.135122 -0.393277 16 6 0 -2.343963 0.771790 -0.465706 17 1 0 -1.975160 1.138441 -1.446213 18 1 0 -3.391424 1.133771 -0.387735 19 8 0 1.983840 -1.166873 -0.363840 20 8 0 1.983506 1.166874 -0.363926 21 6 0 2.495450 0.000098 0.345655 22 1 0 3.589323 0.000256 0.265783 23 1 0 2.073878 0.000070 1.359891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341164 0.000000 3 C 2.439931 2.841937 0.000000 4 C 1.461870 2.439931 1.341164 0.000000 5 H 1.087723 2.127823 3.390141 2.183142 0.000000 6 H 2.183138 3.390142 2.127827 1.087724 2.450942 7 C 3.568253 3.446897 3.963433 3.834685 4.028749 8 H 3.906611 3.414229 4.460869 4.416428 4.405526 9 C 3.834038 3.963110 3.447691 3.569101 4.419074 10 H 4.416084 4.460984 3.415167 3.907447 5.149254 11 H 3.443958 3.930630 1.088796 2.126822 4.302124 12 H 2.126822 1.088796 3.930626 3.443958 2.491265 13 C 2.918304 2.575737 1.499716 2.502146 4.004148 14 H 3.700411 3.315892 2.130614 3.220746 4.761309 15 H 3.694005 3.314711 2.128860 3.213132 4.755074 16 C 2.502135 1.499712 2.575735 2.918290 3.500167 17 H 3.222328 2.130798 3.318175 3.703024 4.137268 18 H 3.211502 2.128668 3.312410 3.691332 4.126598 19 O 3.920066 4.480289 3.667009 3.458619 4.259141 20 O 3.457545 3.665839 4.480744 3.920844 3.524355 21 C 3.641598 4.285790 4.286697 3.642628 3.631236 22 H 4.690718 5.332903 5.333902 4.691777 4.560094 23 H 3.031955 3.951751 3.952613 3.032952 2.831933 6 7 8 9 10 6 H 0.000000 7 C 4.420816 0.000000 8 H 5.150598 1.067296 0.000000 9 C 4.030605 1.345450 2.244997 0.000000 10 H 4.407115 2.245001 2.899328 1.067295 0.000000 11 H 2.491272 4.626316 5.221273 3.827678 3.565527 12 H 4.302126 3.825925 3.563663 4.625180 5.220710 13 C 3.500180 3.899793 4.051289 3.624198 3.456178 14 H 4.135901 3.615970 3.751557 3.165608 2.737367 15 H 4.128014 4.996639 5.084893 4.681258 4.390854 16 C 4.004136 3.625649 3.457274 3.901791 4.053719 17 H 4.764438 3.171094 2.741799 3.622295 3.758072 18 H 4.751884 4.683790 4.393994 4.999102 5.087945 19 O 3.526724 2.260473 3.321129 1.403493 2.064842 20 O 4.261259 1.403492 2.064851 2.260470 3.321126 21 C 3.633796 2.288863 3.259495 2.288861 3.259489 22 H 4.562758 3.013988 3.922445 3.013982 3.922409 23 H 2.834490 2.972717 3.871489 2.972721 3.871512 11 12 13 14 15 11 H 0.000000 12 H 5.019238 0.000000 13 C 2.192170 3.542678 0.000000 14 H 2.504278 4.203761 1.109911 0.000000 15 H 2.508215 4.206335 1.110957 1.768113 0.000000 16 C 3.542685 2.192174 1.543060 2.177397 2.176045 17 H 4.206369 2.503080 2.177338 2.274092 2.877283 18 H 4.203737 2.509444 2.176103 2.879758 2.268900 19 O 3.895826 5.184108 4.345750 4.099474 5.373739 20 O 5.185446 3.893469 4.741575 4.701433 5.845652 21 C 4.761877 4.759917 4.966141 4.943898 6.039041 22 H 5.723272 5.721080 6.026642 5.926888 7.101447 23 H 4.467084 4.465338 4.841306 5.051709 5.849206 16 17 18 19 20 16 C 0.000000 17 H 1.109884 0.000000 18 H 1.110984 1.768107 0.000000 19 O 4.743277 4.707408 5.846965 0.000000 20 O 4.346658 4.104046 5.375085 2.333747 0.000000 21 C 4.967266 4.949037 6.039732 1.458407 1.458409 22 H 6.027788 5.932105 7.102308 2.082352 2.082349 23 H 4.842073 5.056166 5.848846 2.083533 2.083541 21 22 23 21 C 0.000000 22 H 1.096785 0.000000 23 H 1.098361 1.869130 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): 1.7437531 0.7851441 0.7609483 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 361.7078526832 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000361 0.000000 0.000169 Rot= 1.000000 -0.000001 0.000029 -0.000001 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) = -0.560979480476E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.72D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164750 0.000000175 0.000082098 2 6 -0.000157027 0.000000384 0.000075661 3 6 -0.000161347 -0.000000076 0.000078151 4 6 -0.000169337 0.000000131 0.000085477 5 1 -0.000014534 0.000000041 0.000007217 6 1 -0.000015644 0.000000085 0.000007818 7 6 0.000230061 -0.000000016 -0.000120577 8 1 0.000024456 -0.000001228 -0.000011149 9 6 0.000230757 -0.000000435 -0.000121058 10 1 0.000024608 0.000001270 -0.000011176 11 1 -0.000014355 0.000000185 0.000007157 12 1 -0.000013439 -0.000000030 0.000006547 13 6 -0.000131351 -0.000000621 0.000056980 14 1 -0.000008946 0.000000917 0.000006829 15 1 -0.000009739 -0.000000278 0.000001508 16 6 -0.000140211 0.000000096 0.000063545 17 1 -0.000011500 0.000000380 0.000006068 18 1 -0.000011616 -0.000000472 0.000004136 19 8 0.000207140 0.000004198 -0.000094549 20 8 0.000205569 -0.000004543 -0.000093738 21 6 0.000095778 -0.000000130 -0.000029877 22 1 0.000001196 0.000000024 0.000005350 23 1 0.000004231 -0.000000059 -0.000012418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230757 RMS 0.000078777 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009517017 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 11.08898 # 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 -0.872269 0.730752 1.555099 2 6 0 -1.547922 1.420988 0.624629 3 6 0 -1.549150 -1.420940 0.624899 4 6 0 -0.873521 -0.731111 1.555689 5 1 0 -0.297872 1.225059 2.335396 6 1 0 -0.301037 -1.225762 2.337174 7 6 0 1.174548 0.672560 -1.395583 8 1 0 0.716639 1.449373 -1.966577 9 6 0 1.174816 -0.672897 -1.395585 10 1 0 0.717320 -1.449902 -1.966646 11 1 0 -1.553487 -2.509601 0.608037 12 1 0 -1.550452 2.509640 0.606920 13 6 0 -2.350453 -0.771259 -0.463650 14 1 0 -1.975156 -1.135057 -1.442824 15 1 0 -3.397490 -1.135685 -0.392366 16 6 0 -2.352512 0.771795 -0.461777 17 1 0 -1.983215 1.138869 -1.441963 18 1 0 -3.400147 1.133339 -0.384261 19 8 0 1.993169 -1.166879 -0.367964 20 8 0 1.992749 1.166860 -0.367998 21 6 0 2.501282 0.000090 0.344079 22 1 0 3.595528 0.000291 0.269581 23 1 0 2.074659 0.000021 1.356222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341159 0.000000 3 C 2.439921 2.841928 0.000000 4 C 1.461864 2.439922 1.341159 0.000000 5 H 1.087720 2.127848 3.390103 2.183098 0.000000 6 H 2.183093 3.390105 2.127854 1.087720 2.450823 7 C 3.591569 3.471778 3.985426 3.856797 4.048886 8 H 3.929790 3.441423 4.481991 4.437283 4.425666 9 C 3.855817 3.984837 3.473026 3.592922 4.437484 10 H 4.436747 4.481968 3.442939 3.931192 5.166584 11 H 3.443961 3.930627 1.088800 2.126834 4.302095 12 H 2.126833 1.088800 3.930621 3.443961 2.491332 13 C 2.918289 2.575724 1.499703 2.502133 4.004127 14 H 3.699344 3.315156 2.130420 3.219915 4.760081 15 H 3.694990 3.315382 2.128981 3.213879 4.756199 16 C 2.502117 1.499698 2.575721 2.918271 3.500167 17 H 3.222288 2.130698 3.318577 3.703264 4.137179 18 H 3.211442 2.128693 3.311938 3.690991 4.126627 19 O 3.938262 4.496846 3.687593 3.479690 4.275323 20 O 3.478048 3.685952 4.497511 3.939336 3.543821 21 C 3.658043 4.300431 4.301648 3.659500 3.647074 22 H 4.706095 5.347851 5.349192 4.707591 4.574517 23 H 3.042680 3.959478 3.960549 3.044027 2.844011 6 7 8 9 10 6 H 0.000000 7 C 4.440096 0.000000 8 H 5.168587 1.067312 0.000000 9 C 4.051826 1.345457 2.244993 0.000000 10 H 4.428335 2.244998 2.899276 1.067310 0.000000 11 H 2.491342 4.645731 5.239808 3.851184 3.592842 12 H 4.302098 3.848443 3.589813 4.643884 5.238703 13 C 3.500184 3.921574 4.073948 3.647698 3.482927 14 H 4.135128 3.631852 3.768204 3.184046 2.760968 15 H 4.128743 5.017941 5.107517 4.703892 4.416871 16 C 4.004111 3.649931 3.484713 3.924433 4.077307 17 H 4.764775 3.192345 2.767824 3.641128 3.777554 18 H 4.751425 4.707751 4.421711 5.021509 5.111810 19 O 3.547481 2.260459 3.321125 1.403468 2.064867 20 O 4.278324 1.403466 2.064879 2.260455 3.321121 21 C 3.650771 2.288856 3.259525 2.288854 3.259516 22 H 4.578359 3.014275 3.922785 3.014267 3.922735 23 H 2.847585 2.972363 3.871154 2.972369 3.871188 11 12 13 14 15 11 H 0.000000 12 H 5.019242 0.000000 13 C 2.192144 3.542658 0.000000 14 H 2.504636 4.203052 1.109945 0.000000 15 H 2.507747 4.206961 1.110934 1.768190 0.000000 16 C 3.542668 2.192150 1.543056 2.177369 2.176069 17 H 4.206958 2.502843 2.177280 2.273941 2.876703 18 H 4.203072 2.509584 2.176156 2.880413 2.269040 19 O 3.915897 5.198504 4.362650 4.111440 5.390804 20 O 5.200462 3.912519 4.756980 4.711513 5.861484 21 C 4.775916 4.773204 4.978627 4.951775 6.052094 22 H 5.738159 5.735132 6.040497 5.937497 7.115540 23 H 4.474530 4.472256 4.846485 5.052134 5.855920 16 17 18 19 20 16 C 0.000000 17 H 1.109905 0.000000 18 H 1.110973 1.768180 0.000000 19 O 4.759432 4.720337 5.863371 0.000000 20 O 4.364191 4.118553 5.393025 2.333740 0.000000 21 C 4.980386 4.959584 6.053229 1.458424 1.458428 22 H 6.042290 5.945428 7.116935 2.082379 2.082376 23 H 4.847741 5.058968 5.855526 2.083534 2.083545 21 22 23 21 C 0.000000 22 H 1.096779 0.000000 23 H 1.098381 1.869180 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): 1.7412623 0.7781663 0.7548620 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 361.2146361171 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000360 0.000000 0.000167 Rot= 1.000000 -0.000002 0.000027 -0.000001 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) = -0.561428557675E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.86D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 38 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133491 0.000000220 0.000065652 2 6 -0.000128132 0.000000459 0.000061181 3 6 -0.000134834 -0.000000013 0.000065011 4 6 -0.000140572 0.000000220 0.000070898 5 1 -0.000011421 0.000000084 0.000005566 6 1 -0.000013148 0.000000115 0.000006485 7 6 0.000193516 -0.000000064 -0.000099674 8 1 0.000021028 -0.000001303 -0.000008837 9 6 0.000194481 -0.000000526 -0.000100392 10 1 0.000021239 0.000001402 -0.000008858 11 1 -0.000012131 0.000000232 0.000006063 12 1 -0.000010715 0.000000005 0.000005120 13 6 -0.000107502 -0.000000726 0.000045856 14 1 -0.000007062 0.000001307 0.000006172 15 1 -0.000007287 -0.000000396 0.000000598 16 6 -0.000121207 -0.000000190 0.000055983 17 1 -0.000010993 0.000000703 0.000004934 18 1 -0.000010248 -0.000000752 0.000004656 19 8 0.000169974 0.000004230 -0.000078033 20 8 0.000167771 -0.000004736 -0.000076863 21 6 0.000077269 -0.000000213 -0.000024609 22 1 -0.000000401 0.000000030 0.000004500 23 1 0.000003867 -0.000000089 -0.000011409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194481 RMS 0.000065302 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 = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011518591 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 11.34690 # 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 -0.881651 0.730777 1.559610 2 6 0 -1.557003 1.421002 0.628920 3 6 0 -1.558872 -1.420916 0.629683 4 6 0 -0.883641 -0.731081 1.560750 5 1 0 -0.307227 1.225037 2.339911 6 1 0 -0.312337 -1.225670 2.343131 7 6 0 1.188228 0.672538 -1.403139 8 1 0 0.732875 1.449318 -1.976249 9 6 0 1.188595 -0.672926 -1.403208 10 1 0 0.733828 -1.449911 -1.976499 11 1 0 -1.564091 -2.509586 0.613449 12 1 0 -1.559357 2.509656 0.611047 13 6 0 -2.358039 -0.771244 -0.460427 14 1 0 -1.979457 -1.133983 -1.438775 15 1 0 -3.404896 -1.136727 -0.392412 16 6 0 -2.361541 0.771802 -0.457501 17 1 0 -1.992939 1.139789 -1.437622 18 1 0 -3.409443 1.132410 -0.379250 19 8 0 2.002416 -1.166895 -0.372021 20 8 0 2.001847 1.166839 -0.371957 21 6 0 2.506942 0.000072 0.342606 22 1 0 3.601541 0.000349 0.273549 23 1 0 2.075228 -0.000072 1.352609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341155 0.000000 3 C 2.439912 2.841918 0.000000 4 C 1.461859 2.439914 1.341154 0.000000 5 H 1.087716 2.127871 3.390068 2.183058 0.000000 6 H 2.183050 3.390072 2.127881 1.087717 2.450714 7 C 3.614647 3.496535 4.007677 3.879101 4.068423 8 H 3.952884 3.468609 4.503468 4.458433 4.445374 9 C 3.877446 4.006544 3.498673 3.616986 4.455412 10 H 4.457492 4.503139 3.471239 3.955382 5.183680 11 H 3.443965 3.930625 1.088804 2.126846 4.302068 12 H 2.126844 1.088803 3.930615 3.443965 2.491394 13 C 2.918276 2.575709 1.499693 2.502122 4.004105 14 H 3.697678 3.313876 2.130198 3.218741 4.758130 15 H 3.696584 3.316596 2.129143 3.214984 4.758054 16 C 2.502099 1.499684 2.575706 2.918250 3.500164 17 H 3.222678 2.130661 3.319544 3.704177 4.137469 18 H 3.210953 2.128667 3.310895 3.689969 4.126277 19 O 3.956033 4.513154 3.708195 3.500695 4.290731 20 O 3.497951 3.705641 4.514253 3.957714 3.562225 21 C 3.673906 4.314704 4.316533 3.676208 3.661873 22 H 4.720856 5.362380 5.364390 4.723211 4.587829 23 H 3.052887 3.966898 3.968388 3.054931 2.855127 6 7 8 9 10 6 H 0.000000 7 C 4.459757 0.000000 8 H 5.187010 1.067328 0.000000 9 C 4.073497 1.345464 2.244990 0.000000 10 H 4.450163 2.244997 2.899230 1.067324 0.000000 11 H 2.491412 4.665598 5.258851 3.875243 3.620935 12 H 4.302073 3.870552 3.615625 4.662327 5.256640 13 C 3.500191 3.943250 4.096628 3.671119 3.509801 14 H 4.134067 3.646782 3.784054 3.201624 2.784039 15 H 4.129774 5.039028 5.130041 4.726202 4.442573 16 C 4.004083 3.674908 3.512981 3.947793 4.101789 17 H 4.765912 3.215484 2.795709 3.661869 3.798973 18 H 4.750154 4.732696 4.450801 5.044768 5.136758 19 O 3.568416 2.260446 3.321122 1.403444 2.064888 20 O 4.295492 1.403441 2.064906 2.260441 3.321116 21 C 3.667816 2.288852 3.259558 2.288849 3.259545 22 H 4.593988 3.014498 3.923053 3.014485 3.922977 23 H 2.860715 2.972090 3.870909 2.972100 3.870962 11 12 13 14 15 11 H 0.000000 12 H 5.019244 0.000000 13 C 2.192121 3.542634 0.000000 14 H 2.505282 4.201709 1.109986 0.000000 15 H 2.507003 4.208213 1.110907 1.768265 0.000000 16 C 3.542650 2.192129 1.543053 2.177361 2.176077 17 H 4.208176 2.502313 2.177213 2.273812 2.875520 18 H 4.201774 2.510042 2.176221 2.881664 2.269180 19 O 3.936235 5.212454 4.379261 4.122422 5.407435 20 O 5.215654 3.930857 4.772065 4.720452 5.877050 21 C 4.790099 4.785902 4.990774 4.958545 6.064849 22 H 5.753178 5.748512 6.053979 5.946957 7.129278 23 H 4.482038 4.478711 4.851356 5.051539 5.862495 16 17 18 19 20 16 C 0.000000 17 H 1.109918 0.000000 18 H 1.110972 1.768245 0.000000 19 O 4.775979 4.734887 5.880057 0.000000 20 O 4.382070 4.134573 5.411405 2.333734 0.000000 21 C 4.993783 4.971629 6.066867 1.458441 1.458447 22 H 6.057056 5.960254 7.131732 2.082407 2.082401 23 H 4.853577 5.063067 5.862035 2.083537 2.083553 21 22 23 21 C 0.000000 22 H 1.096775 0.000000 23 H 1.098400 1.869224 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): 1.7388433 0.7712927 0.7488425 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 360.7267215503 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_irc2.chk" B after Tr= -0.000360 0.000001 0.000166 Rot= 1.000000 -0.000004 0.000025 -0.000003 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) = -0.561799305029E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.32D-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 -0.000104184 0.000000224 0.000050062 2 6 -0.000101479 0.000000579 0.000047493 3 6 -0.000112850 0.000000111 0.000054038 4 6 -0.000116259 0.000000492 0.000059014 5 1 -0.000008340 0.000000097 0.000003862 6 1 -0.000011276 0.000000229 0.000005445 7 6 0.000161433 -0.000000153 -0.000081144 8 1 0.000018078 -0.000001395 -0.000006746 9 6 0.000162879 -0.000000686 -0.000082311 10 1 0.000018388 0.000001613 -0.000006732 11 1 -0.000010462 0.000000405 0.000005285 12 1 -0.000008055 0.000000007 0.000003672 13 6 -0.000083913 -0.000000943 0.000033815 14 1 -0.000004839 0.000002313 0.000006459 15 1 -0.000003883 -0.000000455 -0.000001043 16 6 -0.000107277 -0.000000708 0.000051054 17 1 -0.000011537 0.000001096 0.000004344 18 1 -0.000008927 -0.000001503 0.000005852 19 8 0.000137267 0.000004350 -0.000063922 20 8 0.000133865 -0.000005183 -0.000062054 21 6 0.000060036 -0.000000377 -0.000019586 22 1 -0.000002112 0.000000033 0.000003884 23 1 0.000003445 -0.000000145 -0.000010743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162879 RMS 0.000053470 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 = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014841974 at pt 386 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.60477 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001299 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05003 -11.60477 2 -0.04999 -11.34690 3 -0.04994 -11.08898 4 -0.04989 -10.83106 5 -0.04983 -10.57314 6 -0.04975 -10.31522 7 -0.04966 -10.05730 8 -0.04956 -9.79938 9 -0.04945 -9.54146 10 -0.04931 -9.28355 11 -0.04916 -9.02563 12 -0.04899 -8.76771 13 -0.04880 -8.50980 14 -0.04858 -8.25188 15 -0.04834 -7.99397 16 -0.04806 -7.73606 17 -0.04776 -7.47815 18 -0.04742 -7.22024 19 -0.04704 -6.96234 20 -0.04662 -6.70444 21 -0.04615 -6.44656 22 -0.04563 -6.18868 23 -0.04505 -5.93080 24 -0.04440 -5.67294 25 -0.04368 -5.41507 26 -0.04288 -5.15721 27 -0.04198 -4.89934 28 -0.04098 -4.64147 29 -0.03986 -4.38359 30 -0.03861 -4.12571 31 -0.03721 -3.86782 32 -0.03565 -3.60993 33 -0.03393 -3.35204 34 -0.03202 -3.09415 35 -0.02991 -2.83626 36 -0.02760 -2.57837 37 -0.02508 -2.32049 38 -0.02235 -2.06261 39 -0.01941 -1.80474 40 -0.01627 -1.54689 41 -0.01299 -1.28904 42 -0.00962 -1.03122 43 -0.00631 -0.77340 44 -0.00328 -0.51560 45 -0.00096 -0.25781 46 0.00000 0.00000 47 -0.00121 0.25791 48 -0.00504 0.51577 49 -0.01117 0.77364 50 -0.01888 1.03150 51 -0.02758 1.28936 52 -0.03681 1.54723 53 -0.04626 1.80509 54 -0.05570 2.06297 55 -0.06491 2.32085 56 -0.07369 2.57872 57 -0.08184 2.83660 58 -0.08915 3.09446 59 -0.09539 3.35228 60 -0.10036 3.60998 61 -0.10389 3.86721 62 -0.10601 4.12247 63 -0.10712 4.37567 64 -0.10767 4.63075 65 -0.10785 4.87103 66 -0.10790 5.12211 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881651 0.730777 1.559610 2 6 0 -1.557003 1.421002 0.628920 3 6 0 -1.558872 -1.420916 0.629683 4 6 0 -0.883641 -0.731081 1.560750 5 1 0 -0.307227 1.225037 2.339911 6 1 0 -0.312337 -1.225670 2.343131 7 6 0 1.188228 0.672538 -1.403139 8 1 0 0.732875 1.449318 -1.976249 9 6 0 1.188595 -0.672926 -1.403208 10 1 0 0.733828 -1.449911 -1.976499 11 1 0 -1.564091 -2.509586 0.613449 12 1 0 -1.559357 2.509656 0.611047 13 6 0 -2.358039 -0.771244 -0.460427 14 1 0 -1.979457 -1.133983 -1.438775 15 1 0 -3.404896 -1.136727 -0.392412 16 6 0 -2.361541 0.771802 -0.457501 17 1 0 -1.992939 1.139789 -1.437622 18 1 0 -3.409443 1.132410 -0.379250 19 8 0 2.002416 -1.166895 -0.372021 20 8 0 2.001847 1.166839 -0.371957 21 6 0 2.506942 0.000072 0.342606 22 1 0 3.601541 0.000349 0.273549 23 1 0 2.075228 -0.000072 1.352609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341155 0.000000 3 C 2.439912 2.841918 0.000000 4 C 1.461859 2.439914 1.341154 0.000000 5 H 1.087716 2.127871 3.390068 2.183058 0.000000 6 H 2.183050 3.390072 2.127881 1.087717 2.450714 7 C 3.614647 3.496535 4.007677 3.879101 4.068423 8 H 3.952884 3.468609 4.503468 4.458433 4.445374 9 C 3.877446 4.006544 3.498673 3.616986 4.455412 10 H 4.457492 4.503139 3.471239 3.955382 5.183680 11 H 3.443965 3.930625 1.088804 2.126846 4.302068 12 H 2.126844 1.088803 3.930615 3.443965 2.491394 13 C 2.918276 2.575709 1.499693 2.502122 4.004105 14 H 3.697678 3.313876 2.130198 3.218741 4.758130 15 H 3.696584 3.316596 2.129143 3.214984 4.758054 16 C 2.502099 1.499684 2.575706 2.918250 3.500164 17 H 3.222678 2.130661 3.319544 3.704177 4.137469 18 H 3.210953 2.128667 3.310895 3.689969 4.126277 19 O 3.956033 4.513154 3.708195 3.500695 4.290731 20 O 3.497951 3.705641 4.514253 3.957714 3.562225 21 C 3.673906 4.314704 4.316533 3.676208 3.661873 22 H 4.720856 5.362380 5.364390 4.723211 4.587829 23 H 3.052887 3.966898 3.968388 3.054931 2.855127 6 7 8 9 10 6 H 0.000000 7 C 4.459757 0.000000 8 H 5.187010 1.067328 0.000000 9 C 4.073497 1.345464 2.244990 0.000000 10 H 4.450163 2.244997 2.899230 1.067324 0.000000 11 H 2.491412 4.665598 5.258851 3.875243 3.620935 12 H 4.302073 3.870552 3.615625 4.662327 5.256640 13 C 3.500191 3.943250 4.096628 3.671119 3.509801 14 H 4.134067 3.646782 3.784054 3.201624 2.784039 15 H 4.129774 5.039028 5.130041 4.726202 4.442573 16 C 4.004083 3.674908 3.512981 3.947793 4.101789 17 H 4.765912 3.215484 2.795709 3.661869 3.798973 18 H 4.750154 4.732696 4.450801 5.044768 5.136758 19 O 3.568416 2.260446 3.321122 1.403444 2.064888 20 O 4.295492 1.403441 2.064906 2.260441 3.321116 21 C 3.667816 2.288852 3.259558 2.288849 3.259545 22 H 4.593988 3.014498 3.923053 3.014485 3.922977 23 H 2.860715 2.972090 3.870909 2.972100 3.870962 11 12 13 14 15 11 H 0.000000 12 H 5.019244 0.000000 13 C 2.192121 3.542634 0.000000 14 H 2.505282 4.201709 1.109986 0.000000 15 H 2.507003 4.208213 1.110907 1.768265 0.000000 16 C 3.542650 2.192129 1.543053 2.177361 2.176077 17 H 4.208176 2.502313 2.177213 2.273812 2.875520 18 H 4.201774 2.510042 2.176221 2.881664 2.269180 19 O 3.936235 5.212454 4.379261 4.122422 5.407435 20 O 5.215654 3.930857 4.772065 4.720452 5.877050 21 C 4.790099 4.785902 4.990774 4.958545 6.064849 22 H 5.753178 5.748512 6.053979 5.946957 7.129278 23 H 4.482038 4.478711 4.851356 5.051539 5.862495 16 17 18 19 20 16 C 0.000000 17 H 1.109918 0.000000 18 H 1.110972 1.768245 0.000000 19 O 4.775979 4.734887 5.880057 0.000000 20 O 4.382070 4.134573 5.411405 2.333734 0.000000 21 C 4.993783 4.971629 6.066867 1.458441 1.458447 22 H 6.057056 5.960254 7.131732 2.082407 2.082401 23 H 4.853577 5.063067 5.862035 2.083537 2.083553 21 22 23 21 C 0.000000 22 H 1.096775 0.000000 23 H 1.098400 1.869224 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): 1.7388433 0.7712927 0.7488425 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17687 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58866 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46286 -0.46275 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19428 Alpha virt. eigenvalues -- 0.20492 0.20647 0.21213 0.21675 0.21721 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163042 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127564 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127553 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163055 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859980 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859977 7 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.021415 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.814840 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.021550 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.814857 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866073 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866064 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 4.254844 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866611 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861695 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.254912 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866671 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861557 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.396636 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.396657 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.797010 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.869915 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867522 Mulliken charges: 1 1 C -0.163042 2 C -0.127564 3 C -0.127553 4 C -0.163055 5 H 0.140020 6 H 0.140023 7 C -0.021415 8 H 0.185160 9 C -0.021550 10 H 0.185143 11 H 0.133927 12 H 0.133936 13 C -0.254844 14 H 0.133389 15 H 0.138305 16 C -0.254912 17 H 0.133329 18 H 0.138443 19 O -0.396636 20 O -0.396657 21 C 0.202990 22 H 0.130085 23 H 0.132478 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023022 2 C 0.006372 3 C 0.006374 4 C -0.023033 7 C 0.163745 9 C 0.163593 13 C 0.016850 16 C 0.016860 19 O -0.396636 20 O -0.396657 21 C 0.465553 APT charges: 1 1 C -0.163042 2 C -0.127564 3 C -0.127553 4 C -0.163055 5 H 0.140020 6 H 0.140023 7 C -0.021415 8 H 0.185160 9 C -0.021550 10 H 0.185143 11 H 0.133927 12 H 0.133936 13 C -0.254844 14 H 0.133389 15 H 0.138305 16 C -0.254912 17 H 0.133329 18 H 0.138443 19 O -0.396636 20 O -0.396657 21 C 0.202990 22 H 0.130085 23 H 0.132478 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023022 2 C 0.006372 3 C 0.006374 4 C -0.023033 7 C 0.163745 9 C 0.163593 13 C 0.016850 16 C 0.016860 19 O -0.396636 20 O -0.396657 21 C 0.465553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8726 Y= 0.0005 Z= -0.8205 Tot= 1.1978 N-N= 3.607267215503D+02 E-N=-6.454665809141D+02 KE=-3.713607552570D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.449 0.004 77.951 24.593 -0.006 53.050 This type of calculation cannot be archived. ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 3 minutes 26.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:02:05 2018.