Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7980. 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 03-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=500,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=500,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=500,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=500,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.7036 -0.77056 1.43437 C 1.09423 -1.35483 0.10085 C 1.09415 1.35483 0.10093 C 0.70357 0.77046 1.43442 H -0.28767 -1.16024 1.74185 H 1.42267 -1.14229 2.19408 H -0.28771 1.16008 1.74195 H 1.42265 1.14217 2.19414 C -0.62823 -0.70036 -0.99583 H -0.36748 -1.41665 -1.75157 C -0.62823 0.70043 -0.99577 H -0.36754 1.41676 -1.7515 H 0.93437 2.4286 0.00789 H 0.93448 -2.42859 0.00772 C 2.02337 0.70324 -0.70276 C 2.0234 -0.70314 -0.7028 O -1.69765 -1.16505 -0.19884 O -1.69767 1.16504 -0.19875 C -2.36173 -0.00003 0.35902 H -3.40364 -0.00003 0.01201 H -2.21851 -0.00007 1.44724 H 2.61808 -1.2482 -1.42891 H 2.61802 1.24838 -1.42883 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 = 500 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703599 -0.770558 1.434365 2 6 0 1.094234 -1.354832 0.100850 3 6 0 1.094148 1.354831 0.100926 4 6 0 0.703569 0.770455 1.434415 5 1 0 -0.287669 -1.160240 1.741854 6 1 0 1.422671 -1.142294 2.194081 7 1 0 -0.287706 1.160079 1.741954 8 1 0 1.422646 1.142169 2.194137 9 6 0 -0.628227 -0.700359 -0.995826 10 1 0 -0.367481 -1.416646 -1.751574 11 6 0 -0.628227 0.700426 -0.995768 12 1 0 -0.367541 1.416757 -1.751499 13 1 0 0.934369 2.428598 0.007886 14 1 0 0.934484 -2.428594 0.007724 15 6 0 2.023365 0.703242 -0.702756 16 6 0 2.023401 -0.703141 -0.702799 17 8 0 -1.697646 -1.165047 -0.198835 18 8 0 -1.697668 1.165035 -0.198746 19 6 0 -2.361731 -0.000032 0.359022 20 1 0 -3.403636 -0.000029 0.012013 21 1 0 -2.218508 -0.000074 1.447241 22 1 0 2.618078 -1.248201 -1.428911 23 1 0 2.618017 1.248379 -1.428828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507393 0.000000 3 C 2.539265 2.709663 0.000000 4 C 1.541013 2.539264 1.507395 0.000000 5 H 1.108609 2.154162 3.305699 2.191952 0.000000 6 H 1.110144 2.129474 3.274883 2.180094 1.769207 7 H 2.191953 3.305716 2.154164 1.108609 2.320319 8 H 2.180093 3.274862 2.129476 1.110144 2.903588 9 C 2.772096 2.144273 2.897110 3.137363 2.796849 10 H 3.422696 2.360489 3.639945 4.010123 3.503734 11 C 3.137372 2.897159 2.144192 2.772070 3.327556 12 H 4.010164 3.640012 2.360476 3.422723 4.341752 13 H 3.510370 3.787947 1.089569 2.199475 4.168906 14 H 2.199476 1.089568 3.787939 3.510368 2.471758 15 C 2.912242 2.396818 1.390654 2.512743 3.845720 16 C 2.512746 1.390649 2.396817 2.912237 3.395042 17 O 2.930690 2.814325 3.772765 3.489915 2.398819 18 O 3.489936 3.772824 2.814261 2.930674 3.340798 19 C 3.338611 3.720999 3.720936 3.338590 2.749553 20 H 4.414315 4.698321 4.698256 4.414296 3.748025 21 H 3.022006 3.823924 3.823875 3.021988 2.271766 22 H 3.477315 2.161860 3.382091 3.992362 4.301727 23 H 3.992365 3.382091 2.161864 3.477310 4.929268 6 7 8 9 10 6 H 0.000000 7 H 2.903572 0.000000 8 H 2.284463 1.769207 0.000000 9 C 3.817983 3.327555 4.216261 0.000000 10 H 4.341441 4.341729 5.031970 1.073411 0.000000 11 C 4.216270 2.796848 3.817946 1.400785 2.263012 12 H 5.032018 3.503780 4.341453 2.263002 2.833403 13 H 4.215348 2.471760 2.583216 3.638615 4.424524 14 H 2.583225 4.168918 4.215335 2.536922 2.411282 15 C 3.486904 3.395049 2.990904 3.014453 3.363048 16 C 2.990927 3.845728 3.486877 2.667771 2.706536 17 O 3.932295 3.340779 4.559143 1.412369 2.060010 18 O 4.559156 2.398819 3.932273 2.293193 3.293288 19 C 4.358199 2.749534 4.358185 2.308919 3.230858 20 H 5.418434 3.748008 5.418420 3.034649 3.786196 21 H 3.888524 2.271741 3.888518 2.997994 3.957953 22 H 3.816580 4.929278 4.502155 3.320571 3.007665 23 H 4.502182 4.301730 3.816552 3.810928 4.014937 11 12 13 14 15 11 C 0.000000 12 H 1.073414 0.000000 13 H 2.536850 2.411271 0.000000 14 H 3.638657 4.424574 4.857192 0.000000 15 C 2.667734 2.706547 2.160504 3.390994 0.000000 16 C 3.014459 3.363085 3.390996 2.160503 1.406383 17 O 2.293196 3.293274 4.459206 2.926999 4.194087 18 O 1.412377 2.060011 2.926928 4.459263 3.783301 19 C 2.308925 3.230849 4.109235 4.109301 4.566293 20 H 3.034659 3.786176 4.971573 4.971643 5.518861 21 H 2.997997 3.957957 4.232118 4.232172 4.807351 22 H 3.810939 4.014970 4.291633 2.508333 2.165436 23 H 3.320526 3.007661 2.508333 4.291631 1.085341 16 17 18 19 20 16 C 0.000000 17 O 3.783322 0.000000 18 O 4.194104 2.330082 0.000000 19 C 4.566312 1.452403 1.452400 0.000000 20 H 5.518882 2.076566 2.076565 1.098172 0.000000 21 H 4.807366 2.082793 2.082793 1.097603 1.861292 22 H 1.085343 4.488371 5.095358 5.436279 6.316267 23 H 2.165437 5.095337 4.488339 5.436251 6.316237 21 22 23 21 H 0.000000 22 H 5.763908 0.000000 23 H 5.763886 2.496580 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): 1.9001641 1.0976847 1.0230345 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 383.3608654661 Hartrees. Integral buffers will 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) = -0.543280998772E-02 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.66D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16990 -1.08392 -1.06196 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94385 -0.87095 -0.80575 -0.78358 -0.76470 Alpha occ. eigenvalues -- -0.65775 -0.64636 -0.62453 -0.59967 -0.57200 Alpha occ. eigenvalues -- -0.57090 -0.55803 -0.52434 -0.50341 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48981 -0.47424 -0.46327 -0.43307 Alpha occ. eigenvalues -- -0.42414 -0.42274 -0.39271 -0.30819 -0.30191 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05897 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10958 0.15051 0.15321 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17782 0.17929 0.18451 0.18524 0.19412 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21391 0.21796 Alpha virt. eigenvalues -- 0.22339 0.23071 0.23448 0.23710 0.23925 Alpha virt. eigenvalues -- 0.23989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258230 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080868 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258235 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857479 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862205 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.857479 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862204 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993068 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823226 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.993063 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823229 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870163 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870162 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.201392 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.201373 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.425831 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425841 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.791323 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871808 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876209 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857863 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857861 Mulliken charges: 1 1 C -0.258230 2 C -0.080888 3 C -0.080868 4 C -0.258235 5 H 0.142521 6 H 0.137795 7 H 0.142521 8 H 0.137796 9 C 0.006932 10 H 0.176774 11 C 0.006937 12 H 0.176771 13 H 0.129837 14 H 0.129838 15 C -0.201392 16 C -0.201373 17 O -0.425831 18 O -0.425841 19 C 0.208677 20 H 0.128192 21 H 0.123791 22 H 0.142137 23 H 0.142139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022086 2 C 0.048950 3 C 0.048969 4 C 0.022082 9 C 0.183706 11 C 0.183708 15 C -0.059253 16 C -0.059236 17 O -0.425831 18 O -0.425841 19 C 0.460660 APT charges: 1 1 C -0.258230 2 C -0.080888 3 C -0.080868 4 C -0.258235 5 H 0.142521 6 H 0.137795 7 H 0.142521 8 H 0.137796 9 C 0.006932 10 H 0.176774 11 C 0.006937 12 H 0.176771 13 H 0.129837 14 H 0.129838 15 C -0.201392 16 C -0.201373 17 O -0.425831 18 O -0.425841 19 C 0.208677 20 H 0.128192 21 H 0.123791 22 H 0.142137 23 H 0.142139 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022086 2 C 0.048950 3 C 0.048969 4 C 0.022082 9 C 0.183706 11 C 0.183708 15 C -0.059253 16 C -0.059236 17 O -0.425831 18 O -0.425841 19 C 0.460660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0672 Y= 0.0000 Z= 0.2358 Tot= 0.2452 N-N= 3.833608654661D+02 E-N=-6.904551144398D+02 KE=-3.754903335474D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.526 0.001 83.841 -10.171 0.001 46.256 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003017 0.000022991 0.000046198 2 6 -0.000053102 -0.000001464 0.000010713 3 6 -0.000051788 0.000001910 0.000010359 4 6 0.000002684 -0.000023289 0.000046573 5 1 0.000014580 -0.000014868 -0.000032220 6 1 -0.000004882 0.000002202 0.000005146 7 1 0.000014647 0.000014811 -0.000032080 8 1 -0.000004851 -0.000002141 0.000004960 9 6 0.000008680 -0.000078275 -0.000017565 10 1 -0.000027653 0.000004119 -0.000039024 11 6 0.000006845 0.000078032 -0.000017316 12 1 -0.000027355 -0.000003954 -0.000038691 13 1 0.000020217 0.000010909 0.000015948 14 1 0.000020572 -0.000011015 0.000016162 15 6 0.000036276 -0.000068130 -0.000007159 16 6 0.000036783 0.000067829 -0.000007701 17 8 -0.000004114 0.000018985 0.000013459 18 8 -0.000003707 -0.000018943 0.000013092 19 6 0.000048686 0.000000042 0.000019764 20 1 -0.000000526 -0.000000026 0.000009277 21 1 -0.000027150 0.000000027 -0.000010705 22 1 -0.000004027 0.000002043 -0.000004467 23 1 -0.000003832 -0.000001797 -0.000004724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078275 RMS 0.000026964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2577 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 0.723643 -0.770679 1.454671 2 6 0 1.097162 -1.351084 0.113836 3 6 0 1.097074 1.351081 0.113911 4 6 0 0.723613 0.770575 1.454721 5 1 0 -0.267404 -1.159736 1.765060 6 1 0 1.444465 -1.143111 2.211370 7 1 0 -0.267440 1.159574 1.765160 8 1 0 1.444440 1.142985 2.211426 9 6 0 -0.594979 -0.707541 -0.966393 10 1 0 -0.363887 -1.409897 -1.746791 11 6 0 -0.594978 0.707606 -0.966334 12 1 0 -0.363947 1.410006 -1.746716 13 1 0 0.953512 2.427719 0.026107 14 1 0 0.953625 -2.427715 0.025944 15 6 0 2.045080 0.697549 -0.685938 16 6 0 2.045116 -0.697449 -0.685981 17 8 0 -1.677865 -1.164700 -0.179982 18 8 0 -1.677887 1.164687 -0.179892 19 6 0 -2.341151 -0.000033 0.377891 20 1 0 -3.383093 -0.000030 0.030828 21 1 0 -2.198606 -0.000075 1.466273 22 1 0 2.645518 -1.250861 -1.401137 23 1 0 2.645456 1.251038 -1.401053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508053 0.000000 3 C 2.537509 2.702165 0.000000 4 C 1.541254 2.537508 1.508056 0.000000 5 H 1.109000 2.150626 3.300348 2.191923 0.000000 6 H 1.109452 2.136240 3.277348 2.180445 1.769170 7 H 2.191923 3.300365 2.150627 1.109000 2.319310 8 H 2.180444 3.277326 2.136243 1.109452 2.903821 9 C 2.757590 2.108171 2.875417 3.128147 2.787942 10 H 3.441029 2.366444 3.635879 4.023281 3.522071 11 C 3.128155 2.875467 2.108087 2.757563 3.324874 12 H 4.023321 3.635947 2.366429 3.441054 4.352638 13 H 3.510467 3.782549 1.089710 2.199981 4.169463 14 H 2.199982 1.089708 3.782541 3.510466 2.474511 15 C 2.912747 2.394803 1.401990 2.516749 3.847659 16 C 2.516752 1.401985 2.394803 2.912742 3.401331 17 O 2.931652 2.796756 3.757102 3.490650 2.402626 18 O 3.490672 3.757163 2.796690 2.931636 3.342940 19 C 3.338610 3.703655 3.703591 3.338589 2.751287 20 H 4.414353 4.680269 4.680203 4.414333 3.749666 21 H 3.022169 3.810039 3.809989 3.022152 2.272362 22 H 3.475602 2.168546 3.385727 3.991972 4.303279 23 H 3.991975 3.385726 2.168551 3.475596 4.931618 6 7 8 9 10 6 H 0.000000 7 H 2.903805 0.000000 8 H 2.286097 1.769170 0.000000 9 C 3.800952 3.324873 4.205022 0.000000 10 H 4.359857 4.352617 5.045268 1.075048 0.000000 11 C 4.205031 2.787941 3.800913 1.415147 2.268553 12 H 5.045315 3.522116 4.359868 2.268542 2.819902 13 H 4.215120 2.474514 2.582086 3.634932 4.427866 14 H 2.582096 4.169474 4.215108 2.518315 2.431951 15 C 3.484704 3.401338 2.992307 3.003805 3.371922 16 C 2.992330 3.847666 3.484677 2.654964 2.726939 17 O 3.932935 3.342921 4.559938 1.414242 2.059503 18 O 4.559951 2.402627 3.932913 2.301415 3.287895 19 C 4.358803 2.751268 4.358789 2.314473 3.226696 20 H 5.419106 3.749650 5.419092 3.044438 3.776673 21 H 3.890201 2.272338 3.890196 2.998332 3.959492 22 H 3.808457 4.931628 4.497077 3.314365 3.033362 23 H 4.497103 4.303282 3.808428 3.811218 4.031905 11 12 13 14 15 11 C 0.000000 12 H 1.075051 0.000000 13 H 2.518243 2.431941 0.000000 14 H 3.634973 4.427914 4.855434 0.000000 15 C 2.654925 2.726950 2.166106 3.386049 0.000000 16 C 3.003810 3.371959 3.386051 2.166105 1.394998 17 O 2.301419 3.287879 4.457813 2.926150 4.193362 18 O 1.414251 2.059504 2.926080 4.457868 3.786131 19 C 2.314480 3.226685 4.107619 4.107684 4.566988 20 H 3.044449 3.776652 4.969922 4.969991 5.519550 21 H 2.998335 3.959495 4.231325 4.231377 4.809113 22 H 3.811228 4.031937 4.293234 2.506800 2.160633 23 H 3.314319 3.033359 2.506799 4.293232 1.085445 16 17 18 19 20 16 C 0.000000 17 O 3.786152 0.000000 18 O 4.193379 2.329388 0.000000 19 C 4.567007 1.451765 1.451762 0.000000 20 H 5.519570 2.075741 2.075739 1.098224 0.000000 21 H 4.809127 2.082709 2.082710 1.097677 1.861051 22 H 1.085447 4.493360 5.100798 5.440255 6.321333 23 H 2.160634 5.100776 4.493328 5.440228 6.321302 21 22 23 21 H 0.000000 22 H 5.766458 0.000000 23 H 5.766436 2.501899 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): 1.9038597 1.1008260 1.0257115 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 383.5179632288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.036875 -0.000001 0.036637 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.670668450152E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000564497 -0.000101708 0.000795138 2 6 -0.015092396 0.002743979 -0.005174861 3 6 -0.015092067 -0.002743928 -0.005176122 4 6 0.000564145 0.000101425 0.000795432 5 1 0.000074131 0.000024722 0.000190412 6 1 0.000123676 -0.000046986 -0.000118529 7 1 0.000074212 -0.000024791 0.000190561 8 1 0.000123719 0.000047071 -0.000118756 9 6 0.011897892 -0.007671958 0.008243830 10 1 -0.001271622 0.000760223 -0.000899490 11 6 0.011896852 0.007671646 0.008245151 12 1 -0.001271291 -0.000760100 -0.000899083 13 1 0.000087770 -0.000059872 -0.000013650 14 1 0.000088012 0.000059777 -0.000013496 15 6 0.002480380 -0.005305534 -0.002777570 16 6 0.002480653 0.005305538 -0.002777721 17 8 0.000106539 0.000450474 -0.000639457 18 8 0.000106794 -0.000450335 -0.000639653 19 6 0.000849812 0.000000117 -0.000446124 20 1 0.000077199 -0.000000022 -0.000045293 21 1 -0.000014395 0.000000019 -0.000038474 22 1 0.000572653 -0.000173600 0.000658992 23 1 0.000572835 0.000173843 0.000658764 ------------------------------------------------------------------- Cartesian Forces: Max 0.015092396 RMS 0.004094585 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 = 0.000015027 at pt 45 Maximum DWI gradient std dev = 0.023974103 at pt 32 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 0.25762 # 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 0.724321 -0.770800 1.455583 2 6 0 1.080333 -1.347930 0.107893 3 6 0 1.080246 1.347927 0.107967 4 6 0 0.724291 0.770696 1.455633 5 1 0 -0.266796 -1.159270 1.767839 6 1 0 1.446058 -1.143791 2.210032 7 1 0 -0.266832 1.159107 1.767940 8 1 0 1.446034 1.143666 2.210086 9 6 0 -0.581681 -0.715798 -0.956963 10 1 0 -0.380399 -1.401903 -1.761342 11 6 0 -0.581680 0.715863 -0.956902 12 1 0 -0.380455 1.402014 -1.761262 13 1 0 0.954938 2.427434 0.026095 14 1 0 0.955054 -2.427431 0.025934 15 6 0 2.047772 0.691694 -0.688961 16 6 0 2.047807 -0.691594 -0.689003 17 8 0 -1.677831 -1.164341 -0.180502 18 8 0 -1.677853 1.164328 -0.180413 19 6 0 -2.340210 -0.000032 0.377372 20 1 0 -3.382141 -0.000030 0.030122 21 1 0 -2.198689 -0.000074 1.465927 22 1 0 2.653731 -1.253645 -1.392556 23 1 0 2.653670 1.253822 -1.392473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508673 0.000000 3 C 2.536091 2.695857 0.000000 4 C 1.541496 2.536089 1.508677 0.000000 5 H 1.109380 2.146105 3.294804 2.191916 0.000000 6 H 1.108702 2.143459 3.280421 2.180671 1.769079 7 H 2.191916 3.294821 2.146109 1.109380 2.318378 8 H 2.180671 3.280397 2.143461 1.108701 2.903943 9 C 2.743911 2.072631 2.855703 3.120232 2.778554 10 H 3.459380 2.372908 3.631717 4.036020 3.539335 11 C 3.120240 2.855752 2.072548 2.743884 3.322573 12 H 4.036056 3.631781 2.372887 3.459399 4.362069 13 H 3.510744 3.778331 1.089835 2.200355 4.170222 14 H 2.200355 1.089833 3.778324 3.510742 2.476970 15 C 2.913672 2.393947 1.414864 2.521334 3.849566 16 C 2.521337 1.414859 2.393947 2.913667 3.407665 17 O 2.932914 2.779271 3.741884 3.491632 2.405634 18 O 3.491654 3.741945 2.779206 2.932898 3.344529 19 C 3.338858 3.686402 3.686339 3.338838 2.752504 20 H 4.414642 4.662249 4.662183 4.414622 3.750850 21 H 3.022932 3.796441 3.796391 3.022914 2.273125 22 H 3.473854 2.176194 3.390517 3.991601 4.304240 23 H 3.991605 3.390516 2.176198 3.473849 4.933529 6 7 8 9 10 6 H 0.000000 7 H 2.903925 0.000000 8 H 2.287458 1.769079 0.000000 9 C 3.784806 3.322574 4.195168 0.000000 10 H 4.378856 4.362053 5.058460 1.076235 0.000000 11 C 4.195177 2.778554 3.784767 1.431660 2.274329 12 H 5.058503 3.539376 4.378859 2.274317 2.803917 13 H 4.214787 2.476974 2.580514 3.634213 4.431916 14 H 2.580524 4.170234 4.214774 2.501465 2.455503 15 C 3.483565 3.407672 2.995136 2.994474 3.380705 16 C 2.995161 3.849574 3.483537 2.643217 2.747841 17 O 3.933670 3.344512 4.560739 1.416202 2.058840 18 O 4.560752 2.405637 3.933647 2.310735 3.281504 19 C 4.359203 2.752487 4.359189 2.320602 3.221832 20 H 5.419567 3.750835 5.419554 3.054380 3.766305 21 H 3.891782 2.273101 3.891776 2.999562 3.960628 22 H 3.801209 4.933538 4.492735 3.308612 3.060054 23 H 4.492763 4.304244 3.801178 3.812685 4.049014 11 12 13 14 15 11 C 0.000000 12 H 1.076239 0.000000 13 H 2.501391 2.455485 0.000000 14 H 3.634256 4.431964 4.854865 0.000000 15 C 2.643179 2.747848 2.172184 3.381427 0.000000 16 C 2.994480 3.380739 3.381430 2.172182 1.383289 17 O 2.310738 3.281488 4.458139 2.927472 4.193270 18 O 1.416211 2.058840 2.927400 4.458196 3.789760 19 C 2.320608 3.221820 4.107796 4.107863 4.568362 20 H 3.054390 3.766285 4.970197 4.970267 5.520826 21 H 2.999565 3.960629 4.232172 4.232226 4.811914 22 H 3.812695 4.049044 4.295208 2.505074 2.155593 23 H 3.308567 3.060046 2.505073 4.295207 1.085371 16 17 18 19 20 16 C 0.000000 17 O 3.789781 0.000000 18 O 4.193287 2.328669 0.000000 19 C 4.568381 1.451063 1.451060 0.000000 20 H 5.520846 2.074766 2.074765 1.098273 0.000000 21 H 4.811929 2.082676 2.082676 1.097716 1.860671 22 H 1.085372 4.498831 5.106712 5.444597 6.326715 23 H 2.155594 5.106691 4.498799 5.444570 6.326685 21 22 23 21 H 0.000000 22 H 5.769606 0.000000 23 H 5.769584 2.507467 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): 1.9067041 1.1035757 1.0279928 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 383.6349101061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= -0.000096 0.000000 -0.000117 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106549411993E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.30D-07 Max=4.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.89D-08 Max=9.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.51D-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 0.001106482 -0.000210830 0.001529786 2 6 -0.029965123 0.005844186 -0.011164825 3 6 -0.029965960 -0.005844550 -0.011166175 4 6 0.001106475 0.000210831 0.001529617 5 1 0.000104519 0.000104812 0.000491611 6 1 0.000273655 -0.000128923 -0.000267705 7 1 0.000104566 -0.000104842 0.000491657 8 1 0.000273706 0.000128973 -0.000267806 9 6 0.023944352 -0.014330182 0.016978562 10 1 -0.002405247 0.001403314 -0.001848051 11 6 0.023944564 0.014329531 0.016980334 12 1 -0.002405003 -0.001403200 -0.001847829 13 1 0.000160002 -0.000120899 -0.000043490 14 1 0.000159864 0.000120955 -0.000043551 15 6 0.004420168 -0.009003751 -0.005152127 16 6 0.004419848 0.009004291 -0.005151512 17 8 0.000179088 0.000865337 -0.001305046 18 8 0.000178840 -0.000865139 -0.001304926 19 6 0.001729137 0.000000096 -0.001008163 20 1 0.000154137 0.000000003 -0.000121207 21 1 0.000014634 0.000000002 -0.000053518 22 1 0.001233672 -0.000415969 0.001372168 23 1 0.001233625 0.000415956 0.001372196 ------------------------------------------------------------------- Cartesian Forces: Max 0.029965960 RMS 0.008119085 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 = 0.000015105 at pt 13 Maximum DWI gradient std dev = 0.011043902 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 0.51521 # 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 0.724936 -0.770907 1.456413 2 6 0 1.063418 -1.344622 0.101500 3 6 0 1.063331 1.344619 0.101573 4 6 0 0.724906 0.770803 1.456463 5 1 0 -0.266088 -1.158526 1.771263 6 1 0 1.447997 -1.144741 2.208073 7 1 0 -0.266124 1.158363 1.771365 8 1 0 1.447974 1.144616 2.208126 9 6 0 -0.568186 -0.723729 -0.947260 10 1 0 -0.395948 -1.393076 -1.774290 11 6 0 -0.568186 0.723794 -0.947199 12 1 0 -0.396003 1.393187 -1.774208 13 1 0 0.955904 2.426835 0.025820 14 1 0 0.956018 -2.426832 0.025658 15 6 0 2.050204 0.686796 -0.691813 16 6 0 2.050239 -0.686696 -0.691855 17 8 0 -1.677749 -1.163970 -0.181053 18 8 0 -1.677772 1.163957 -0.180963 19 6 0 -2.339210 -0.000032 0.376789 20 1 0 -3.381093 -0.000030 0.029254 21 1 0 -2.198599 -0.000074 1.465557 22 1 0 2.662305 -1.256675 -1.383305 23 1 0 2.662244 1.256852 -1.383222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509804 0.000000 3 C 2.534867 2.689240 0.000000 4 C 1.541709 2.534864 1.509809 0.000000 5 H 1.109733 2.142505 3.289521 2.191683 0.000000 6 H 1.107954 2.150698 3.283629 2.181074 1.768921 7 H 2.191683 3.289538 2.142509 1.109732 2.316889 8 H 2.181074 3.283605 2.150701 1.107954 2.904018 9 C 2.729842 2.036551 2.835483 3.111848 2.769599 10 H 3.475762 2.377117 3.625373 4.046782 3.555675 11 C 3.111856 2.835532 2.036466 2.729814 3.320305 12 H 4.046816 3.625436 2.377093 3.475778 4.370181 13 H 3.510769 3.773748 1.090170 2.200578 4.170689 14 H 2.200578 1.090168 3.773741 3.510766 2.479774 15 C 2.914808 2.393689 1.426923 2.525581 3.851904 16 C 2.525584 1.426917 2.393691 2.914803 3.413933 17 O 2.934057 2.761607 3.726448 3.492500 2.409223 18 O 3.492521 3.726510 2.761541 2.934041 3.346336 19 C 3.338986 3.669003 3.668939 3.338965 2.753997 20 H 4.414806 4.644010 4.643944 4.414786 3.752328 21 H 3.023462 3.782752 3.782702 3.023444 2.273778 22 H 3.471796 2.183763 3.395337 3.991048 4.305394 23 H 3.991052 3.395336 2.183768 3.471791 4.935580 6 7 8 9 10 6 H 0.000000 7 H 2.903999 0.000000 8 H 2.289357 1.768920 0.000000 9 C 3.768073 3.320306 4.184743 0.000000 10 H 4.395568 4.370167 5.069474 1.077808 0.000000 11 C 4.184753 2.769599 3.768032 1.447523 2.279228 12 H 5.069515 3.555713 4.395569 2.279216 2.786263 13 H 4.214325 2.479778 2.578503 3.632601 4.433917 14 H 2.578514 4.170700 4.214312 2.484015 2.477151 15 C 3.482315 3.413941 2.996986 2.985097 3.388404 16 C 2.997012 3.851912 3.482286 2.631113 2.766671 17 O 3.934283 3.346319 4.561567 1.418455 2.057646 18 O 4.561580 2.409225 3.934261 2.319859 3.274168 19 C 4.359690 2.753981 4.359676 2.326664 3.216205 20 H 5.420123 3.752314 5.420109 3.064272 3.755588 21 H 3.893489 2.273754 3.893484 3.000601 3.960632 22 H 3.792766 4.935590 4.487669 3.303066 3.086161 23 H 4.487699 4.305398 3.792734 3.814242 4.065413 11 12 13 14 15 11 C 0.000000 12 H 1.077812 0.000000 13 H 2.483942 2.477132 0.000000 14 H 3.632643 4.433963 4.853667 0.000000 15 C 2.631075 2.766676 2.177205 3.377379 0.000000 16 C 2.985102 3.388437 3.377381 2.177204 1.373492 17 O 2.319862 3.274152 4.457893 2.928187 4.193310 18 O 1.418464 2.057645 2.928117 4.457949 3.792947 19 C 2.326670 3.216193 4.107389 4.107454 4.569529 20 H 3.064282 3.755568 4.969832 4.969901 5.521834 21 H 3.000603 3.960632 4.232449 4.232502 4.814391 22 H 3.814252 4.065443 4.297171 2.503170 2.151723 23 H 3.303020 3.086152 2.503169 4.297170 1.085174 16 17 18 19 20 16 C 0.000000 17 O 3.792968 0.000000 18 O 4.193327 2.327927 0.000000 19 C 4.569548 1.450334 1.450331 0.000000 20 H 5.521855 2.073732 2.073731 1.098317 0.000000 21 H 4.814405 2.082609 2.082609 1.097810 1.860445 22 H 1.085175 4.504451 5.112861 5.449058 6.332231 23 H 2.151724 5.112839 4.504418 5.449031 6.332200 21 22 23 21 H 0.000000 22 H 5.772647 0.000000 23 H 5.772625 2.513526 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): 1.9097780 1.1064745 1.0303041 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 383.7701539043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= -0.000063 0.000000 -0.000072 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) = -0.168606601342E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.87D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.08D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.13D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.07D-08 Max=5.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.70D-09 Max=7.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001359254 -0.000223516 0.001911539 2 6 -0.041006990 0.008433834 -0.016338975 3 6 -0.041007842 -0.008434167 -0.016340611 4 6 0.001359255 0.000223571 0.001911213 5 1 0.000162015 0.000169341 0.000768929 6 1 0.000441284 -0.000225559 -0.000486010 7 1 0.000162072 -0.000169374 0.000768954 8 1 0.000441330 0.000225634 -0.000486124 9 6 0.033058937 -0.018573086 0.023813689 10 1 -0.003072272 0.001988882 -0.002317888 11 6 0.033059145 0.018572109 0.023815710 12 1 -0.003071948 -0.001988793 -0.002317552 13 1 0.000142892 -0.000187709 -0.000086401 14 1 0.000142624 0.000187763 -0.000086537 15 6 0.005341690 -0.010210006 -0.006530574 16 6 0.005341443 0.010210755 -0.006529838 17 8 0.000407503 0.001227919 -0.001831675 18 8 0.000407232 -0.001227681 -0.001831528 19 6 0.002586467 0.000000099 -0.001505671 20 1 0.000225026 0.000000010 -0.000188081 21 1 0.000021575 -0.000000005 -0.000078229 22 1 0.001749694 -0.000625989 0.001982810 23 1 0.001749612 0.000625968 0.001982848 ------------------------------------------------------------------- Cartesian Forces: Max 0.041007842 RMS 0.011089339 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 = 0.000017970 at pt 19 Maximum DWI gradient std dev = 0.006521183 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25759 NET REACTION COORDINATE UP TO THIS POINT = 0.77279 # 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 0.725455 -0.770982 1.457144 2 6 0 1.046456 -1.341050 0.094551 3 6 0 1.046368 1.341047 0.094624 4 6 0 0.725425 0.770878 1.457194 5 1 0 -0.265214 -1.157666 1.775283 6 1 0 1.450384 -1.145976 2.205318 7 1 0 -0.265250 1.157503 1.775384 8 1 0 1.450361 1.145851 2.205370 9 6 0 -0.554476 -0.731156 -0.937259 10 1 0 -0.410338 -1.383460 -1.785522 11 6 0 -0.554476 0.731220 -0.937197 12 1 0 -0.410391 1.383573 -1.785438 13 1 0 0.956290 2.425899 0.025287 14 1 0 0.956403 -2.425895 0.025124 15 6 0 2.052263 0.682896 -0.694400 16 6 0 2.052298 -0.682796 -0.694442 17 8 0 -1.677582 -1.163580 -0.181627 18 8 0 -1.677604 1.163567 -0.181538 19 6 0 -2.338090 -0.000032 0.376142 20 1 0 -3.379931 -0.000030 0.028276 21 1 0 -2.198487 -0.000074 1.465152 22 1 0 2.671102 -1.259936 -1.373375 23 1 0 2.671040 1.260113 -1.373292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511516 0.000000 3 C 2.533795 2.682098 0.000000 4 C 1.541860 2.533791 1.511521 0.000000 5 H 1.110027 2.139852 3.284575 2.191307 0.000000 6 H 1.107206 2.157904 3.286874 2.181647 1.768713 7 H 2.191307 3.284591 2.139857 1.110027 2.315169 8 H 2.181646 3.286849 2.157907 1.107206 2.904198 9 C 2.715322 1.999896 2.814518 3.102847 2.761062 10 H 3.489991 2.378807 3.616612 4.055409 3.570907 11 C 3.102854 2.814568 1.999811 2.715295 3.317998 12 H 4.055440 3.616674 2.378779 3.490005 4.376951 13 H 3.510492 3.768665 1.090791 2.200626 4.170911 14 H 2.200627 1.090788 3.768658 3.510490 2.482702 15 C 2.916047 2.393836 1.437896 2.529348 3.854569 16 C 2.529351 1.437890 2.393838 2.916042 3.419928 17 O 2.935011 2.743748 3.710711 3.493179 2.413362 18 O 3.493201 3.710773 2.743682 2.934995 3.348450 19 C 3.338898 3.651408 3.651343 3.338877 2.755817 20 H 4.414774 4.625541 4.625475 4.414754 3.754147 21 H 3.023872 3.769141 3.769091 3.023854 2.274586 22 H 3.469360 2.191087 3.399984 3.990237 4.306560 23 H 3.990240 3.399983 2.191092 3.469354 4.937688 6 7 8 9 10 6 H 0.000000 7 H 2.904179 0.000000 8 H 2.291827 1.768712 0.000000 9 C 3.750644 3.317999 4.173565 0.000000 10 H 4.409704 4.376939 5.078074 1.079735 0.000000 11 C 4.173575 2.761062 3.750602 1.462377 2.283048 12 H 5.078113 3.570943 4.409701 2.283034 2.767033 13 H 4.213663 2.482706 2.575926 3.629863 4.433725 14 H 2.575938 4.170922 4.213650 2.465984 2.496615 15 C 3.480718 3.419935 2.997546 2.975502 3.394817 16 C 2.997573 3.854578 3.480688 2.618505 2.783157 17 O 3.934716 3.348432 4.562374 1.421033 2.055902 18 O 4.562387 2.413364 3.934693 2.328627 3.265896 19 C 4.360230 2.755800 4.360216 2.332562 3.209812 20 H 5.420761 3.754133 5.420748 3.074085 3.744626 21 H 3.895536 2.274563 3.895531 3.001472 3.959560 22 H 3.782880 4.937698 4.481678 3.297599 3.111333 23 H 4.481708 4.306563 3.782847 3.815656 4.080846 11 12 13 14 15 11 C 0.000000 12 H 1.079739 0.000000 13 H 2.465912 2.496595 0.000000 14 H 3.629903 4.433769 4.851795 0.000000 15 C 2.618468 2.783160 2.181093 3.373902 0.000000 16 C 2.975507 3.394848 3.373904 2.181091 1.365692 17 O 2.328630 3.265879 4.456955 2.928150 4.193346 18 O 1.421042 2.055900 2.928081 4.457010 3.795521 19 C 2.332568 3.209800 4.106237 4.106301 4.570302 20 H 3.074095 3.744607 4.968697 4.968765 5.522444 21 H 3.001474 3.959559 4.232160 4.232212 4.816533 22 H 3.815666 4.080874 4.299095 2.501091 2.149085 23 H 3.297553 3.111322 2.501089 4.299093 1.084877 16 17 18 19 20 16 C 0.000000 17 O 3.795542 0.000000 18 O 4.193363 2.327146 0.000000 19 C 4.570320 1.449559 1.449556 0.000000 20 H 5.522464 2.072656 2.072654 1.098382 0.000000 21 H 4.816548 2.082539 2.082539 1.097922 1.860222 22 H 1.084877 4.510055 5.119090 5.453456 6.337744 23 H 2.149086 5.119068 4.510023 5.453428 6.337713 21 22 23 21 H 0.000000 22 H 5.775586 0.000000 23 H 5.775563 2.520048 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): 1.9132372 1.1095912 1.0327140 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 383.9316875239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= -0.000029 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245976213782E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.19D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001306822 -0.000172847 0.001899150 2 6 -0.048006434 0.010502301 -0.020491963 3 6 -0.048006764 -0.010502409 -0.020493545 4 6 0.001306805 0.000172950 0.001898678 5 1 0.000232003 0.000214813 0.001033129 6 1 0.000625212 -0.000327020 -0.000763928 7 1 0.000232070 -0.000214849 0.001033133 8 1 0.000625247 0.000327129 -0.000764055 9 6 0.039088434 -0.020291510 0.028616400 10 1 -0.003265599 0.002453976 -0.002320420 11 6 0.039088156 0.020290081 0.028618316 12 1 -0.003265168 -0.002453852 -0.002320034 13 1 0.000013586 -0.000290577 -0.000161694 14 1 0.000013243 0.000290636 -0.000161866 15 6 0.005238795 -0.009504896 -0.006923430 16 6 0.005238745 0.009505741 -0.006922713 17 8 0.000838558 0.001504160 -0.002216325 18 8 0.000838330 -0.001503891 -0.002216203 19 6 0.003362824 0.000000085 -0.001926002 20 1 0.000289584 0.000000015 -0.000245510 21 1 0.000029821 -0.000000008 -0.000100286 22 1 0.002087925 -0.000784852 0.002464565 23 1 0.002087808 0.000784824 0.002464603 ------------------------------------------------------------------- Cartesian Forces: Max 0.048006764 RMS 0.012983221 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 = 0.000015267 at pt 45 Maximum DWI gradient std dev = 0.004536748 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 1.03037 # 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 0.725861 -0.771027 1.457740 2 6 0 1.029487 -1.337230 0.087092 3 6 0 1.029399 1.337227 0.087164 4 6 0 0.725831 0.770922 1.457790 5 1 0 -0.264136 -1.156757 1.779905 6 1 0 1.453278 -1.147477 2.201664 7 1 0 -0.264171 1.156593 1.780007 8 1 0 1.453255 1.147353 2.201716 9 6 0 -0.540610 -0.738041 -0.926985 10 1 0 -0.423244 -1.373221 -1.794848 11 6 0 -0.540610 0.738105 -0.926923 12 1 0 -0.423295 1.373334 -1.794762 13 1 0 0.955943 2.424596 0.024449 14 1 0 0.956055 -2.424592 0.024285 15 6 0 2.053933 0.679864 -0.696716 16 6 0 2.053968 -0.679763 -0.696757 17 8 0 -1.677301 -1.163172 -0.182223 18 8 0 -1.677323 1.163159 -0.182134 19 6 0 -2.336840 -0.000032 0.375434 20 1 0 -3.378646 -0.000030 0.027191 21 1 0 -2.198346 -0.000075 1.464710 22 1 0 2.680009 -1.263389 -1.362783 23 1 0 2.679946 1.263566 -1.362699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513754 0.000000 3 C 2.532854 2.674457 0.000000 4 C 1.541949 2.532849 1.513760 0.000000 5 H 1.110257 2.138141 3.280024 2.190831 0.000000 6 H 1.106468 2.164953 3.290066 2.182380 1.768467 7 H 2.190831 3.280040 2.138146 1.110257 2.313350 8 H 2.182380 3.290041 2.164956 1.106468 2.904527 9 C 2.700362 1.962800 2.792878 3.093218 2.753001 10 H 3.501772 2.377692 3.605367 4.061696 3.584833 11 C 3.093226 2.792927 1.962714 2.700334 3.315698 12 H 4.061726 3.605427 2.377661 3.501783 4.382344 13 H 3.509881 3.763066 1.091650 2.200467 4.170888 14 H 2.200468 1.091647 3.763059 3.509879 2.485653 15 C 2.917283 2.394267 1.447848 2.532596 3.857495 16 C 2.532599 1.447842 2.394269 2.917278 3.425636 17 O 2.935719 2.725715 3.694697 3.493624 2.418062 18 O 3.493645 3.694759 2.725650 2.935703 3.350926 19 C 3.338557 3.633648 3.633583 3.338536 2.758016 20 H 4.414509 4.606878 4.606811 4.414489 3.756355 21 H 3.024137 3.755625 3.755575 3.024119 2.275617 22 H 3.466477 2.198138 3.404418 3.989093 4.307649 23 H 3.989096 3.404416 2.198143 3.466471 4.939791 6 7 8 9 10 6 H 0.000000 7 H 2.904508 0.000000 8 H 2.294830 1.768467 0.000000 9 C 3.732515 3.315700 4.161608 0.000000 10 H 4.420905 4.382334 5.084001 1.081857 0.000000 11 C 4.161618 2.753002 3.732474 1.476146 2.285775 12 H 5.084037 3.584867 4.420899 2.285761 2.746555 13 H 4.212756 2.485657 2.572773 3.625903 4.431186 14 H 2.572787 4.170899 4.212743 2.447320 2.513382 15 C 3.478587 3.425643 2.996709 2.965659 3.399626 16 C 2.996737 3.857504 3.478557 2.605425 2.797010 17 O 3.934931 3.350909 4.563120 1.423893 2.053616 18 O 4.563134 2.418065 3.934909 2.336981 3.256806 19 C 4.360819 2.758000 4.360805 2.338246 3.202752 20 H 5.421481 3.756341 5.421467 3.083758 3.733615 21 H 3.897947 2.275593 3.897942 3.002147 3.957427 22 H 3.771416 4.939801 4.474623 3.292156 3.135111 23 H 4.474653 4.307652 3.771383 3.816839 4.095020 11 12 13 14 15 11 C 0.000000 12 H 1.081861 0.000000 13 H 2.447250 2.513360 0.000000 14 H 3.625942 4.431228 4.849188 0.000000 15 C 2.605387 2.797010 2.183976 3.370879 0.000000 16 C 2.965664 3.399655 3.370881 2.183975 1.359627 17 O 2.336984 3.256789 4.455195 2.927181 4.193279 18 O 1.423902 2.053614 2.927113 4.455249 3.797452 19 C 2.338252 3.202740 4.104197 4.104260 4.570629 20 H 3.083768 3.733596 4.966637 4.966703 5.522609 21 H 3.002149 3.957425 4.231184 4.231235 4.818293 22 H 3.816849 4.095047 4.300935 2.498873 2.147521 23 H 3.292110 3.135097 2.498871 4.300934 1.084497 16 17 18 19 20 16 C 0.000000 17 O 3.797473 0.000000 18 O 4.193296 2.326330 0.000000 19 C 4.570648 1.448747 1.448744 0.000000 20 H 5.522630 2.071552 2.071551 1.098468 0.000000 21 H 4.818308 2.082467 2.082467 1.098044 1.859991 22 H 1.084498 4.515519 5.125271 5.457677 6.343138 23 H 2.147522 5.125249 4.515485 5.457649 6.343107 21 22 23 21 H 0.000000 22 H 5.778323 0.000000 23 H 5.778300 2.526954 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): 1.9171420 1.1129466 1.0352426 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 384.1229342807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000009 0.000000 0.000013 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) = -0.332644069141E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.11D-07 Max=7.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001060166 -0.000094355 0.001588487 2 6 -0.052026536 0.012086603 -0.023650481 3 6 -0.052025981 -0.012086334 -0.023651716 4 6 0.001060137 0.000094511 0.001587901 5 1 0.000310141 0.000237052 0.001271782 6 1 0.000813089 -0.000419325 -0.001069888 7 1 0.000310214 -0.000237089 0.001271758 8 1 0.000813106 0.000419467 -0.001070017 9 6 0.042724101 -0.020318228 0.031832967 10 1 -0.003117654 0.002774640 -0.002041369 11 6 0.042723068 0.020316292 0.031834493 12 1 -0.003117139 -0.002774480 -0.002040974 13 1 -0.000191164 -0.000405218 -0.000258634 14 1 -0.000191551 0.000405282 -0.000258823 15 6 0.004500046 -0.007973399 -0.006687556 16 6 0.004500201 0.007974262 -0.006686905 17 8 0.001426218 0.001701202 -0.002484637 18 8 0.001426043 -0.001700917 -0.002484560 19 6 0.004052520 0.000000062 -0.002266151 20 1 0.000347153 0.000000017 -0.000293086 21 1 0.000041512 -0.000000009 -0.000119311 22 1 0.002281229 -0.000896668 0.002838346 23 1 0.002281083 0.000896631 0.002838375 ------------------------------------------------------------------- Cartesian Forces: Max 0.052026536 RMS 0.014098551 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 = 0.000010974 at pt 45 Maximum DWI gradient std dev = 0.003256143 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 1.28795 # 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 0.726148 -0.771043 1.458169 2 6 0 1.012539 -1.333188 0.079187 3 6 0 1.012452 1.333186 0.079259 4 6 0 0.726118 0.770938 1.458219 5 1 0 -0.262816 -1.155857 1.785117 6 1 0 1.456716 -1.149215 2.197044 7 1 0 -0.262851 1.155694 1.785219 8 1 0 1.456693 1.149091 2.197096 9 6 0 -0.526657 -0.744377 -0.916466 10 1 0 -0.434434 -1.362548 -1.802231 11 6 0 -0.526658 0.744440 -0.916403 12 1 0 -0.434484 1.362661 -1.802144 13 1 0 0.954761 2.422927 0.023268 14 1 0 0.954871 -2.422922 0.023103 15 6 0 2.055212 0.677544 -0.698763 16 6 0 2.055247 -0.677442 -0.698804 17 8 0 -1.676882 -1.162748 -0.182838 18 8 0 -1.676904 1.162735 -0.182749 19 6 0 -2.335453 -0.000032 0.374670 20 1 0 -3.377227 -0.000030 0.026003 21 1 0 -2.198161 -0.000075 1.464226 22 1 0 2.688932 -1.266995 -1.351527 23 1 0 2.688869 1.267172 -1.351443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516450 0.000000 3 C 2.532023 2.666374 0.000000 4 C 1.541981 2.532018 1.516456 0.000000 5 H 1.110417 2.137328 3.275911 2.190295 0.000000 6 H 1.105748 2.171741 3.293129 2.183260 1.768196 7 H 2.190295 3.275927 2.137334 1.110417 2.311551 8 H 2.183260 3.293102 2.171744 1.105748 2.905034 9 C 2.684981 1.925396 2.770666 3.082978 2.745447 10 H 3.510989 2.373674 3.591722 4.065609 3.597394 11 C 3.082986 2.770716 1.925311 2.684954 3.313450 12 H 4.065637 3.591781 2.373641 3.510997 4.386439 13 H 3.508938 3.756975 1.092702 2.200097 4.170648 14 H 2.200099 1.092699 3.756969 3.508936 2.488555 15 C 2.918419 2.394873 1.456892 2.535307 3.860605 16 C 2.535311 1.456885 2.394876 2.918414 3.431058 17 O 2.936136 2.707525 3.678436 3.493797 2.423320 18 O 3.493819 3.678498 2.707459 2.936119 3.353806 19 C 3.337939 3.615753 3.615689 3.337918 2.760638 20 H 4.413984 4.588049 4.587982 4.413964 3.758987 21 H 3.024237 3.742208 3.742158 3.024219 2.276920 22 H 3.463074 2.204907 3.408618 3.987541 4.308561 23 H 3.987544 3.408615 2.204913 3.463067 4.941813 6 7 8 9 10 6 H 0.000000 7 H 2.905015 0.000000 8 H 2.298306 1.768196 0.000000 9 C 3.713705 3.313452 4.148875 0.000000 10 H 4.429014 4.386431 5.087171 1.084076 0.000000 11 C 4.148886 2.745447 3.713663 1.488817 2.287487 12 H 5.087206 3.597425 4.429005 2.287473 2.725209 13 H 4.211586 2.488559 2.569070 3.620706 4.426300 14 H 2.569085 4.170658 4.211574 2.428009 2.527135 15 C 3.475765 3.431065 2.994425 2.955554 3.402639 16 C 2.994453 3.860613 3.475735 2.591927 2.808102 17 O 3.934903 3.353790 4.563768 1.426976 2.050860 18 O 4.563782 2.423323 3.934880 2.344885 3.247077 19 C 4.361447 2.760622 4.361433 2.343677 3.195187 20 H 5.422274 3.758973 5.422260 3.093227 3.722758 21 H 3.900727 2.276897 3.900722 3.002599 3.954340 22 H 3.758269 4.941823 4.466387 3.286704 3.157164 23 H 4.466418 4.308564 3.758235 3.817740 4.107756 11 12 13 14 15 11 C 0.000000 12 H 1.084081 0.000000 13 H 2.427941 2.527112 0.000000 14 H 3.620744 4.426339 4.845849 0.000000 15 C 2.591890 2.808099 2.186020 3.368194 0.000000 16 C 2.955559 3.402667 3.368196 2.186019 1.354986 17 O 2.344888 3.247060 4.452537 2.925162 4.193015 18 O 1.426985 2.050858 2.925096 4.452590 3.798733 19 C 2.343683 3.195174 4.101186 4.101247 4.570482 20 H 3.093236 3.722739 4.963552 4.963617 5.522299 21 H 3.002602 3.954337 4.229446 4.229496 4.819633 22 H 3.817751 4.107783 4.302666 2.496546 2.146843 23 H 3.286658 3.157148 2.496543 4.302665 1.084054 16 17 18 19 20 16 C 0.000000 17 O 3.798753 0.000000 18 O 4.193032 2.325483 0.000000 19 C 4.570501 1.447909 1.447906 0.000000 20 H 5.522319 2.070436 2.070434 1.098572 0.000000 21 H 4.819648 2.082394 2.082393 1.098172 1.859754 22 H 1.084055 4.520733 5.131292 5.461629 6.348313 23 H 2.146844 5.131269 4.520700 5.461601 6.348282 21 22 23 21 H 0.000000 22 H 5.780763 0.000000 23 H 5.780741 2.534167 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): 1.9215248 1.1165517 1.0379022 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 384.3457970866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.424455291284E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.47D-08 Max=9.51D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000719649 -0.000011248 0.001075565 2 6 -0.053973027 0.013198330 -0.025864448 3 6 -0.053971320 -0.013197579 -0.025865100 4 6 0.000719626 0.000011465 0.001074912 5 1 0.000392554 0.000236263 0.001474693 6 1 0.000993532 -0.000493750 -0.001377466 7 1 0.000392629 -0.000236296 0.001474637 8 1 0.000993528 0.000493921 -0.001377582 9 6 0.044562351 -0.019382578 0.033835978 10 1 -0.002756356 0.002961209 -0.001628143 11 6 0.044560396 0.019380103 0.033836915 12 1 -0.002755798 -0.002961024 -0.001627780 13 1 -0.000432497 -0.000512789 -0.000364449 14 1 -0.000432912 0.000512861 -0.000364646 15 6 0.003453326 -0.006323562 -0.006119689 16 6 0.003453633 0.006324399 -0.006119111 17 8 0.002119272 0.001832596 -0.002662106 18 8 0.002119135 -0.001832316 -0.002662090 19 6 0.004655055 0.000000033 -0.002528118 20 1 0.000398339 0.000000016 -0.000332219 21 1 0.000056630 -0.000000008 -0.000135275 22 1 0.002366210 -0.000968922 0.003127753 23 1 0.002366043 0.000968875 0.003127769 ------------------------------------------------------------------- Cartesian Forces: Max 0.053973027 RMS 0.014669310 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 = 0.000007955 at pt 45 Maximum DWI gradient std dev = 0.002424962 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 1.54553 # 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 0.726317 -0.771033 1.458407 2 6 0 0.995633 -1.328965 0.070914 3 6 0 0.995546 1.328963 0.070986 4 6 0 0.726286 0.770929 1.458456 5 1 0 -0.261223 -1.155020 1.790888 6 1 0 1.460719 -1.151149 2.191423 7 1 0 -0.261257 1.154856 1.790990 8 1 0 1.460696 1.151027 2.191474 9 6 0 -0.512685 -0.750184 -0.905730 10 1 0 -0.443788 -1.351612 -1.807760 11 6 0 -0.512686 0.750246 -0.905667 12 1 0 -0.443836 1.351726 -1.807672 13 1 0 0.952694 2.420921 0.021721 14 1 0 0.952803 -2.420916 0.021556 15 6 0 2.056109 0.675779 -0.700555 16 6 0 2.056145 -0.675677 -0.700596 17 8 0 -1.676303 -1.162311 -0.183472 18 8 0 -1.676325 1.162298 -0.183383 19 6 0 -2.333925 -0.000032 0.373853 20 1 0 -3.375664 -0.000029 0.024712 21 1 0 -2.197918 -0.000075 1.463701 22 1 0 2.697804 -1.270724 -1.339591 23 1 0 2.697740 1.270900 -1.339507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519525 0.000000 3 C 2.531285 2.657928 0.000000 4 C 1.541962 2.531279 1.519532 0.000000 5 H 1.110506 2.137347 3.272263 2.189741 0.000000 6 H 1.105055 2.178183 3.295997 2.184266 1.767916 7 H 2.189740 3.272278 2.137354 1.110505 2.309876 8 H 2.184265 3.295970 2.178186 1.105055 2.905740 9 C 2.669214 1.887815 2.748015 3.072167 2.738408 10 H 3.517679 2.366826 3.575871 4.067238 3.608635 11 C 3.072176 2.748064 1.887732 2.669187 3.311296 12 H 4.067264 3.575928 2.366790 3.517685 4.389392 13 H 3.507689 3.750454 1.093908 2.199532 4.170240 14 H 2.199535 1.093905 3.750448 3.507687 2.491363 15 C 2.919372 2.395574 1.465169 2.537482 3.863825 16 C 2.537486 1.465162 2.395577 2.919367 3.436198 17 O 2.936230 2.689187 3.661963 3.493677 2.429116 18 O 3.493699 3.662024 2.689122 2.936213 3.357115 19 C 3.337031 3.597748 3.597685 3.337010 2.763708 20 H 4.413181 4.569074 4.569009 4.413161 3.762064 21 H 3.024162 3.728884 3.728835 3.024144 2.278539 22 H 3.459082 2.211403 3.412591 3.985511 4.309191 23 H 3.985515 3.412588 2.211408 3.459075 4.943675 6 7 8 9 10 6 H 0.000000 7 H 2.905721 0.000000 8 H 2.302176 1.767915 0.000000 9 C 3.694246 3.311298 4.135397 0.000000 10 H 4.434050 4.389385 5.087645 1.086334 0.000000 11 C 4.135408 2.738409 3.694204 1.500429 2.288302 12 H 5.087678 3.608664 4.434038 2.288288 2.703338 13 H 4.210152 2.491367 2.564864 3.614333 4.419181 14 H 2.564880 4.170250 4.210140 2.408082 2.537769 15 C 3.472131 3.436204 2.990688 2.945195 3.403778 16 C 2.990716 3.863833 3.472100 2.578084 2.816445 17 O 3.934610 3.357099 4.564281 1.430214 2.047740 18 O 4.564295 2.429119 3.934587 2.352324 3.236895 19 C 4.362104 2.763692 4.362090 2.348824 3.187290 20 H 5.423127 3.762051 5.423114 3.102435 3.712226 21 H 3.903867 2.278517 3.903862 3.002812 3.950454 22 H 3.743359 4.943685 4.456875 3.281225 3.177314 23 H 4.456906 4.309193 3.743325 3.818347 4.118984 11 12 13 14 15 11 C 0.000000 12 H 1.086339 0.000000 13 H 2.408016 2.537745 0.000000 14 H 3.614370 4.419219 4.841837 0.000000 15 C 2.578047 2.816440 2.187402 3.365747 0.000000 16 C 2.945200 3.403804 3.365749 2.187402 1.351456 17 O 2.352327 3.236878 4.448964 2.922040 4.192475 18 O 1.430223 2.047738 2.921976 4.449015 3.799373 19 C 2.348829 3.187277 4.097179 4.097239 4.569844 20 H 3.102444 3.712208 4.959404 4.959468 5.521493 21 H 3.002814 3.950450 4.226924 4.226973 4.820533 22 H 3.818358 4.119009 4.304279 2.494132 2.146861 23 H 3.281179 3.177296 2.494128 4.304278 1.083568 16 17 18 19 20 16 C 0.000000 17 O 3.799394 0.000000 18 O 4.192493 2.324608 0.000000 19 C 4.569863 1.447055 1.447052 0.000000 20 H 5.521514 2.069315 2.069314 1.098690 0.000000 21 H 4.820547 2.082319 2.082319 1.098302 1.859509 22 H 1.083568 4.525613 5.137063 5.465239 6.353188 23 H 2.146862 5.137040 4.525579 5.465210 6.353156 21 22 23 21 H 0.000000 22 H 5.782827 0.000000 23 H 5.782804 2.541624 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): 1.9263898 1.1204089 1.0406980 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 384.6007609186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000092 0.000000 0.000092 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518472124990E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.50D-05 Max=8.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.81D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000352597 0.000064411 0.000439228 2 6 -0.054393284 0.013849152 -0.027187229 3 6 -0.054390226 -0.013847838 -0.027187115 4 6 0.000352601 -0.000064123 0.000438568 5 1 0.000475993 0.000215537 0.001636539 6 1 0.001158170 -0.000546128 -0.001668458 7 1 0.000476065 -0.000215566 0.001636446 8 1 0.001158139 0.000546322 -0.001668546 9 6 0.044986061 -0.017926292 0.034852952 10 1 -0.002279359 0.003033981 -0.001177412 11 6 0.044983065 0.017923259 0.034853152 12 1 -0.002278797 -0.003033782 -0.001177111 13 1 -0.000680601 -0.000600982 -0.000469445 14 1 -0.000681041 0.000601067 -0.000469649 15 6 0.002291821 -0.004860927 -0.005393055 16 6 0.002292211 0.004861712 -0.005392549 17 8 0.002872564 0.001908211 -0.002767036 18 8 0.002872448 -0.001907959 -0.002767100 19 6 0.005172692 -0.000000007 -0.002717670 20 1 0.000443896 0.000000014 -0.000364340 21 1 0.000074635 -0.000000005 -0.000148333 22 1 0.002370262 -0.001008560 0.003349085 23 1 0.002370087 0.001008502 0.003349079 ------------------------------------------------------------------- Cartesian Forces: Max 0.054393284 RMS 0.014828658 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 = 0.000006219 at pt 45 Maximum DWI gradient std dev = 0.001905234 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25759 NET REACTION COORDINATE UP TO THIS POINT = 1.80312 # 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 0.726372 -0.771002 1.458436 2 6 0 0.978779 -1.324605 0.062352 3 6 0 0.978694 1.324603 0.062424 4 6 0 0.726342 0.770898 1.458485 5 1 0 -0.259325 -1.154290 1.797189 6 1 0 1.465302 -1.153239 2.184773 7 1 0 -0.259360 1.154126 1.797290 8 1 0 1.465279 1.153117 2.184824 9 6 0 -0.498757 -0.755494 -0.894808 10 1 0 -0.451281 -1.340542 -1.811599 11 6 0 -0.498759 0.755555 -0.894745 12 1 0 -0.451326 1.340656 -1.811510 13 1 0 0.949729 2.418625 0.019796 14 1 0 0.949835 -2.418620 0.019631 15 6 0 2.056640 0.674435 -0.702109 16 6 0 2.056676 -0.674333 -0.702150 17 8 0 -1.675544 -1.161861 -0.184123 18 8 0 -1.675567 1.161849 -0.184034 19 6 0 -2.332246 -0.000032 0.372986 20 1 0 -3.373940 -0.000029 0.023312 21 1 0 -2.197604 -0.000075 1.463133 22 1 0 2.706580 -1.274553 -1.326937 23 1 0 2.706516 1.274729 -1.326853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522904 0.000000 3 C 2.530627 2.649207 0.000000 4 C 1.541899 2.530621 1.522910 0.000000 5 H 1.110523 2.138123 3.269099 2.189203 0.000000 6 H 1.104395 2.184203 3.298613 2.185374 1.767643 7 H 2.189202 3.269114 2.138130 1.110523 2.308416 8 H 2.185373 3.298586 2.184206 1.104395 2.906656 9 C 2.653100 1.850177 2.725061 3.060838 2.731888 10 H 3.521983 2.357333 3.558059 4.066745 3.618685 11 C 3.060847 2.725109 1.850096 2.653073 3.309282 12 H 4.066770 3.558114 2.357296 3.521987 4.391392 13 H 3.506179 3.743584 1.095235 2.198802 4.169731 14 H 2.198805 1.095232 3.743579 3.506176 2.494055 15 C 2.920078 2.396319 1.472819 2.539127 3.867095 16 C 2.539130 1.472813 2.396323 2.920072 3.441063 17 O 2.935979 2.670706 3.645308 3.493247 2.435432 18 O 3.493269 3.645368 2.670642 2.935962 3.360875 19 C 3.335827 3.579647 3.579585 3.335806 2.767249 20 H 4.412090 4.549966 4.549902 4.412070 3.765606 21 H 3.023902 3.715640 3.715592 3.023885 2.280511 22 H 3.454431 2.217640 3.416361 3.982937 4.309434 23 H 3.982941 3.416358 2.217644 3.454424 4.945299 6 7 8 9 10 6 H 0.000000 7 H 2.906636 0.000000 8 H 2.306355 1.767643 0.000000 9 C 3.674173 3.309283 4.121209 0.000000 10 H 4.436142 4.391387 5.085561 1.088595 0.000000 11 C 4.121221 2.731890 3.674132 1.511050 2.288339 12 H 5.085592 3.618712 4.436128 2.288326 2.681198 13 H 4.208462 2.494060 2.560205 3.606888 4.410008 14 H 2.560222 4.169741 4.208450 2.387594 2.545345 15 C 3.467587 3.441069 2.985503 2.934601 3.403052 16 C 2.985531 3.867103 3.467555 2.563970 2.822155 17 O 3.934038 3.360859 4.564625 1.433540 2.044364 18 O 4.564639 2.435435 3.934015 2.359298 3.226422 19 C 4.362778 2.767233 4.362763 2.353659 3.179215 20 H 5.424028 3.765592 5.424014 3.111327 3.702136 21 H 3.907356 2.280489 3.907352 3.002770 3.945930 22 H 3.726607 4.945308 4.445995 3.275720 3.195518 23 H 4.446027 4.309435 3.726572 3.818670 4.128716 11 12 13 14 15 11 C 0.000000 12 H 1.088600 0.000000 13 H 2.387531 2.545320 0.000000 14 H 3.606924 4.410044 4.837245 0.000000 15 C 2.563934 2.822148 2.188287 3.363468 0.000000 16 C 2.934608 3.403077 3.363470 2.188287 1.348768 17 O 2.359300 3.226405 4.444493 2.917803 4.191598 18 O 1.433548 2.044362 2.917740 4.444544 3.799387 19 C 2.353663 3.179203 4.092188 4.092247 4.568704 20 H 3.111335 3.702119 4.954192 4.954254 5.520176 21 H 3.002772 3.945926 4.223628 4.223675 4.820978 22 H 3.818682 4.128741 4.305784 2.491644 2.147414 23 H 3.275675 3.195497 2.491639 4.305784 1.083050 16 17 18 19 20 16 C 0.000000 17 O 3.799408 0.000000 18 O 4.191616 2.323710 0.000000 19 C 4.568724 1.446193 1.446191 0.000000 20 H 5.520197 2.068195 2.068194 1.098817 0.000000 21 H 4.820993 2.082246 2.082246 1.098430 1.859262 22 H 1.083051 4.530093 5.142518 5.468447 6.357697 23 H 2.147415 5.142495 4.530058 5.468418 6.357665 21 22 23 21 H 0.000000 22 H 5.784445 0.000000 23 H 5.784422 2.549282 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): 1.9317232 1.1245178 1.0436308 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 384.8875256442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612401779300E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001881 0.000127193 -0.000257867 2 6 -0.053572717 0.014045950 -0.027659448 3 6 -0.053568148 -0.014044024 -0.027658408 4 6 0.000001937 -0.000126832 -0.000258474 5 1 0.000557634 0.000179025 0.001755203 6 1 0.001301214 -0.000574998 -0.001929862 7 1 0.000557700 -0.000179046 0.001755070 8 1 0.001301151 0.000575207 -0.001929908 9 6 0.044213153 -0.016184422 0.034997926 10 1 -0.001757391 0.003014745 -0.000747911 11 6 0.044209080 0.016180844 0.034997279 12 1 -0.001756873 -0.003014563 -0.000747702 13 1 -0.000914168 -0.000662116 -0.000566250 14 1 -0.000914625 0.000662227 -0.000566456 15 6 0.001118882 -0.003667726 -0.004597024 16 6 0.001119251 0.003668457 -0.004596570 17 8 0.003645791 0.001933500 -0.002810605 18 8 0.003645646 -0.001933307 -0.002810743 19 6 0.005607438 -0.000000044 -0.002841485 20 1 0.000484138 0.000000006 -0.000390407 21 1 0.000094894 -0.000000001 -0.000158662 22 1 0.002312157 -0.001021077 0.003511167 23 1 0.002311977 0.001021001 0.003511139 ------------------------------------------------------------------- Cartesian Forces: Max 0.053572717 RMS 0.014642047 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= -0.0010536257 Current lowest Hessian eigenvalue = 0.0006211763 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005337 at pt 67 Maximum DWI gradient std dev = 0.001579650 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 2.06072 # 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 0.726323 -0.770952 1.458239 2 6 0 0.961983 -1.320153 0.053574 3 6 0 0.961900 1.320152 0.053647 4 6 0 0.726293 0.770848 1.458288 5 1 0 -0.257087 -1.153706 1.804002 6 1 0 1.470489 -1.155442 2.177058 7 1 0 -0.257121 1.153542 1.804102 8 1 0 1.470466 1.155321 2.177109 9 6 0 -0.484931 -0.760343 -0.883727 10 1 0 -0.456960 -1.329412 -1.813952 11 6 0 -0.484935 0.760403 -0.883665 12 1 0 -0.457004 1.329527 -1.813862 13 1 0 0.945863 2.416096 0.017486 14 1 0 0.945968 -2.416090 0.017320 15 6 0 2.056814 0.673404 -0.703438 16 6 0 2.056849 -0.673302 -0.703478 17 8 0 -1.674585 -1.161402 -0.184792 18 8 0 -1.674607 1.161389 -0.184703 19 6 0 -2.330404 -0.000032 0.372071 20 1 0 -3.372037 -0.000029 0.021791 21 1 0 -2.197202 -0.000075 1.462518 22 1 0 2.715242 -1.278474 -1.313491 23 1 0 2.715177 1.278651 -1.313407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526513 0.000000 3 C 2.530039 2.640306 0.000000 4 C 1.541800 2.530032 1.526520 0.000000 5 H 1.110472 2.139588 3.266443 2.188713 0.000000 6 H 1.103774 2.189724 3.300925 2.186562 1.767398 7 H 2.188713 3.266456 2.139595 1.110471 2.307249 8 H 2.186561 3.300898 2.189726 1.103774 2.907792 9 C 2.636675 1.812590 2.701935 3.049040 2.725901 10 H 3.524098 2.345450 3.538541 4.064324 3.627728 11 C 3.049050 2.701982 1.812513 2.636650 3.307458 12 H 4.064347 3.538594 2.345413 3.524099 4.392647 13 H 3.504460 3.736458 1.096657 2.197944 4.169198 14 H 2.197947 1.096653 3.736453 3.504458 2.496635 15 C 2.920482 2.397080 1.479965 2.540244 3.870365 16 C 2.540248 1.479958 2.397084 2.920477 3.445657 17 O 2.935364 2.652077 3.628500 3.492494 2.442266 18 O 3.492516 3.628559 2.652015 2.935347 3.365112 19 C 3.334316 3.561457 3.561397 3.334295 2.771288 20 H 4.410698 4.530725 4.530662 4.410678 3.769636 21 H 3.023453 3.702457 3.702411 3.023436 2.282876 22 H 3.449039 2.223628 3.419961 3.979749 4.309184 23 H 3.979753 3.419957 2.223632 3.449031 4.946610 6 7 8 9 10 6 H 0.000000 7 H 2.907773 0.000000 8 H 2.310762 1.767398 0.000000 9 C 3.653516 3.307459 4.106344 0.000000 10 H 4.435480 4.392643 5.081085 1.090843 0.000000 11 C 4.106357 2.725903 3.653476 1.520746 2.287694 12 H 5.081116 3.627752 4.435463 2.287681 2.658939 13 H 4.206526 2.496639 2.555138 3.598489 4.398966 14 H 2.555157 4.169208 4.206514 2.366613 2.550026 15 C 3.462038 3.445662 2.978859 2.923799 3.400525 16 C 2.978887 3.870372 3.462007 2.549650 2.825397 17 O 3.933175 3.365096 4.564770 1.436884 2.040832 18 O 4.564784 2.442269 3.933151 2.365802 3.215774 19 C 4.363456 2.771273 4.363441 2.358150 3.171078 20 H 5.424962 3.769623 5.424948 3.119843 3.692544 21 H 3.911189 2.282855 3.911185 3.002457 3.940918 22 H 3.707894 4.946619 4.433635 3.270209 3.211841 23 H 4.433667 4.309185 3.707859 3.818745 4.137026 11 12 13 14 15 11 C 0.000000 12 H 1.090848 0.000000 13 H 2.366553 2.550000 0.000000 14 H 3.598523 4.399000 4.832186 0.000000 15 C 2.549615 2.825388 2.188817 3.361316 0.000000 16 C 2.923806 3.400549 3.361318 2.188817 1.346705 17 O 2.365803 3.215758 4.439161 2.912454 4.190327 18 O 1.436892 2.040830 2.912393 4.439210 3.798779 19 C 2.358154 3.171066 4.086237 4.086294 4.567047 20 H 3.119850 3.692528 4.947922 4.947983 5.518323 21 H 3.002459 3.940913 4.219580 4.219626 4.820953 22 H 3.818757 4.137050 4.307209 2.489088 2.148377 23 H 3.270164 3.211818 2.489082 4.307209 1.082510 16 17 18 19 20 16 C 0.000000 17 O 3.798800 0.000000 18 O 4.190345 2.322791 0.000000 19 C 4.567066 1.445329 1.445326 0.000000 20 H 5.518344 2.067077 2.067075 1.098951 0.000000 21 H 4.820968 2.082173 2.082173 1.098553 1.859013 22 H 1.082511 4.534120 5.147609 5.471205 6.361789 23 H 2.148377 5.147585 4.534085 5.471175 6.361757 21 22 23 21 H 0.000000 22 H 5.785555 0.000000 23 H 5.785531 2.557125 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): 1.9375029 1.1288799 1.0467017 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 385.2055863114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000178 0.000000 0.000154 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704239236218E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.37D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303612 0.000174560 -0.000964889 2 6 -0.051632779 0.013785462 -0.027300995 3 6 -0.051626630 -0.013782887 -0.027298946 4 6 -0.000303473 -0.000174117 -0.000965377 5 1 0.000634999 0.000130938 0.001829852 6 1 0.001418181 -0.000579943 -0.002151546 7 1 0.000635053 -0.000130950 0.001829678 8 1 0.001418086 0.000580156 -0.002151531 9 6 0.042349021 -0.014269548 0.034306634 10 1 -0.001240868 0.002922706 -0.000373921 11 6 0.042343858 0.014265445 0.034305068 12 1 -0.001240421 -0.002922555 -0.000373816 13 1 -0.001118018 -0.000691100 -0.000648788 14 1 -0.001118495 0.000691239 -0.000649003 15 6 -0.000009630 -0.002730271 -0.003773898 16 6 -0.000009369 0.002730942 -0.003773502 17 8 0.004400749 0.001910303 -0.002798200 18 8 0.004400550 -0.001910196 -0.002798429 19 6 0.005958578 -0.000000092 -0.002905064 20 1 0.000518850 -0.000000002 -0.000410794 21 1 0.000116816 0.000000004 -0.000166392 22 1 0.002204359 -0.001010109 0.003616957 23 1 0.002204193 0.001010016 0.003616900 ------------------------------------------------------------------- Cartesian Forces: Max 0.051632779 RMS 0.014134424 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 = 0.000005083 at pt 29 Maximum DWI gradient std dev = 0.001387534 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 2.31832 # 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 0.726180 -0.770887 1.457802 2 6 0 0.945247 -1.315662 0.044650 3 6 0 0.945166 1.315662 0.044723 4 6 0 0.726150 0.770783 1.457851 5 1 0 -0.254458 -1.153305 1.811337 6 1 0 1.476326 -1.157720 2.168214 7 1 0 -0.254492 1.153141 1.811436 8 1 0 1.476302 1.157600 2.168265 9 6 0 -0.471269 -0.764756 -0.872513 10 1 0 -0.460920 -1.318238 -1.815037 11 6 0 -0.471275 0.764814 -0.872451 12 1 0 -0.460962 1.318354 -1.814947 13 1 0 0.941091 2.413397 0.014781 14 1 0 0.941194 -2.413391 0.014614 15 6 0 2.056629 0.672605 -0.704550 16 6 0 2.056665 -0.672502 -0.704590 17 8 0 -1.673399 -1.160934 -0.185482 18 8 0 -1.673422 1.160921 -0.185393 19 6 0 -2.328376 -0.000032 0.371102 20 1 0 -3.369921 -0.000029 0.020132 21 1 0 -2.196693 -0.000075 1.461851 22 1 0 2.723794 -1.282494 -1.299131 23 1 0 2.723728 1.282670 -1.299047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530284 0.000000 3 C 2.529513 2.631324 0.000000 4 C 1.541671 2.529505 1.530291 0.000000 5 H 1.110352 2.141690 3.264325 2.188301 0.000000 6 H 1.103197 2.194656 3.302872 2.187808 1.767200 7 H 2.188301 3.264338 2.141698 1.110351 2.306446 8 H 2.187807 3.302845 2.194657 1.103197 2.909159 9 C 2.619979 1.775163 2.678758 3.036822 2.720483 10 H 3.524241 2.331469 3.517558 4.060165 3.635989 11 C 3.036833 2.678804 1.775090 2.619955 3.305889 12 H 4.060188 3.517608 2.331432 3.524241 4.393367 13 H 3.502594 3.729181 1.098151 2.197004 4.168730 14 H 2.197007 1.098147 3.729177 3.502591 2.499123 15 C 2.920536 2.397848 1.486702 2.540824 3.873597 16 C 2.540829 1.486696 2.397853 2.920530 3.449979 17 O 2.934366 2.633289 3.611565 3.491406 2.449641 18 O 3.491427 3.611622 2.633230 2.934349 3.369871 19 C 3.332484 3.543171 3.543114 3.332464 2.775870 20 H 4.408987 4.511338 4.511278 4.408967 3.774198 21 H 3.022806 3.689311 3.689266 3.022788 2.285685 22 H 3.442801 2.229367 3.423431 3.975862 4.308327 23 H 3.975866 3.423426 2.229370 3.442794 4.947530 6 7 8 9 10 6 H 0.000000 7 H 2.909141 0.000000 8 H 2.315320 1.767200 0.000000 9 C 3.632295 3.305889 4.090820 0.000000 10 H 4.432266 4.393363 5.074377 1.093070 0.000000 11 C 4.090834 2.720486 3.632256 1.529570 2.286413 12 H 5.074407 3.636012 4.432247 2.286402 2.636592 13 H 4.204358 2.499127 2.549700 3.589249 4.386226 14 H 2.549720 4.168739 4.204346 2.345217 2.552040 15 C 3.455374 3.449983 2.970701 2.912814 3.396277 16 C 2.970730 3.873605 3.455343 2.535184 2.826359 17 O 3.932005 3.369855 4.564684 1.440168 2.037228 18 O 4.564699 2.449643 3.931982 2.371821 3.205016 19 C 4.364128 2.775855 4.364113 2.362250 3.162952 20 H 5.425921 3.774185 5.425906 3.127908 3.683451 21 H 3.915374 2.285664 3.915369 3.001845 3.935537 22 H 3.687035 4.947538 4.419630 3.264733 3.226429 23 H 4.419662 4.308327 3.687000 3.818624 4.144027 11 12 13 14 15 11 C 0.000000 12 H 1.093075 0.000000 13 H 2.345162 2.552015 0.000000 14 H 3.589281 4.386258 4.826788 0.000000 15 C 2.535151 2.826348 2.189114 3.359280 0.000000 16 C 2.912823 3.396300 3.359282 2.189115 1.345107 17 O 2.371821 3.205000 4.433002 2.905991 4.188605 18 O 1.440176 2.037226 2.905933 4.433049 3.797533 19 C 2.362253 3.162940 4.079341 4.079396 4.564838 20 H 3.127914 3.683435 4.940596 4.940654 5.515891 21 H 3.001847 3.935533 4.214800 4.214846 4.820429 22 H 3.818637 4.144050 4.308597 2.486467 2.149662 23 H 3.264690 3.226404 2.486460 4.308596 1.081956 16 17 18 19 20 16 C 0.000000 17 O 3.797554 0.000000 18 O 4.188622 2.321855 0.000000 19 C 4.564857 1.444463 1.444460 0.000000 20 H 5.515912 2.065953 2.065952 1.099088 0.000000 21 H 4.820444 2.082099 2.082099 1.098669 1.858768 22 H 1.081956 4.537654 5.152300 5.473464 6.365418 23 H 2.149663 5.152277 4.537618 5.473435 6.365385 21 22 23 21 H 0.000000 22 H 5.786087 0.000000 23 H 5.786064 2.565164 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): 1.9437064 1.1335029 1.0499142 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 385.5546795166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000221 0.000000 0.000179 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.792053565978E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=6.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541555 0.000204800 -0.001638821 2 6 -0.048594520 0.013052890 -0.026110976 3 6 -0.048586806 -0.013049671 -0.026107887 4 6 -0.000541303 -0.000204270 -0.001639128 5 1 0.000705700 0.000075173 0.001859778 6 1 0.001505052 -0.000560699 -0.002323742 7 1 0.000705738 -0.000075176 0.001859562 8 1 0.001504921 0.000560907 -0.002323650 9 6 0.039423712 -0.012225959 0.032760567 10 1 -0.000765489 0.002772565 -0.000074759 11 6 0.039417549 0.012221404 0.032758070 12 1 -0.000765141 -0.002772471 -0.000074767 13 1 -0.001280712 -0.000684324 -0.000711657 14 1 -0.001281208 0.000684498 -0.000711880 15 6 -0.001059657 -0.002003463 -0.002940403 16 6 -0.001059602 0.002004079 -0.002940059 17 8 0.005098283 0.001837226 -0.002730445 18 8 0.005097992 -0.001837241 -0.002730770 19 6 0.006220273 -0.000000146 -0.002911269 20 1 0.000547206 -0.000000014 -0.000425241 21 1 0.000139899 0.000000009 -0.000171474 22 1 0.002054904 -0.000977275 0.003664519 23 1 0.002054765 0.000977158 0.003664435 ------------------------------------------------------------------- Cartesian Forces: Max 0.048594520 RMS 0.013306405 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 = 0.000005216 at pt 29 Maximum DWI gradient std dev = 0.001307899 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 2.57593 # 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 0.725958 -0.770810 1.457102 2 6 0 0.928570 -1.311191 0.035645 3 6 0 0.928492 1.311192 0.035720 4 6 0 0.725928 0.770706 1.457151 5 1 0 -0.251362 -1.153124 1.819241 6 1 0 1.482898 -1.160034 2.158125 7 1 0 -0.251396 1.152960 1.819340 8 1 0 1.482873 1.159914 2.158177 9 6 0 -0.457840 -0.768742 -0.861191 10 1 0 -0.463279 -1.306978 -1.815079 11 6 0 -0.457849 0.768799 -0.861130 12 1 0 -0.463320 1.307094 -1.814989 13 1 0 0.935383 2.410603 0.011662 14 1 0 0.935484 -2.410596 0.011494 15 6 0 2.056073 0.671979 -0.705442 16 6 0 2.056108 -0.671876 -0.705483 17 8 0 -1.671952 -1.160458 -0.186197 18 8 0 -1.671975 1.160446 -0.186108 19 6 0 -2.326124 -0.000032 0.370070 20 1 0 -3.367547 -0.000030 0.018305 21 1 0 -2.196045 -0.000074 1.461119 22 1 0 2.732268 -1.286630 -1.283661 23 1 0 2.732202 1.286805 -1.283578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534146 0.000000 3 C 2.529047 2.622382 0.000000 4 C 1.541516 2.529039 1.534152 0.000000 5 H 1.110163 2.144398 3.262799 2.187996 0.000000 6 H 1.102672 2.198874 3.304379 2.189092 1.767073 7 H 2.187996 3.262810 2.144405 1.110162 2.306084 8 H 2.189092 3.304353 2.198874 1.102672 2.910772 9 C 2.603049 1.738016 2.655652 3.024221 2.715714 10 H 3.522631 2.315695 3.495324 4.054438 3.643743 11 C 3.024234 2.655695 1.737950 2.603028 3.304665 12 H 4.054460 3.495371 2.315660 3.522630 4.393771 13 H 3.500649 3.721877 1.099696 2.196035 4.168435 14 H 2.196038 1.099692 3.721873 3.500646 2.501558 15 C 2.920179 2.398631 1.493101 2.540835 3.876762 16 C 2.540839 1.493096 2.398637 2.920173 3.454019 17 O 2.932956 2.614317 3.594525 3.489959 2.457624 18 O 3.489981 3.594579 2.614261 2.932939 3.375229 19 C 3.330306 3.524772 3.524717 3.330286 2.781071 20 H 4.406929 4.491778 4.491721 4.406909 3.779367 21 H 3.021945 3.676170 3.676128 3.021927 2.289010 22 H 3.435569 2.234837 3.426814 3.971157 4.306724 23 H 3.971162 3.426809 2.234840 3.435562 4.947969 6 7 8 9 10 6 H 0.000000 7 H 2.910754 0.000000 8 H 2.319948 1.767073 0.000000 9 C 3.610518 3.304664 4.074636 0.000000 10 H 4.426685 4.393767 5.065552 1.095276 0.000000 11 C 4.074652 2.715717 3.610482 1.537541 2.284490 12 H 5.065581 3.643764 4.426666 2.284481 2.614072 13 H 4.201966 2.501561 2.543912 3.579270 4.371915 14 H 2.543932 4.168444 4.201955 2.323492 2.551642 15 C 3.447436 3.454024 2.960904 2.901671 3.390383 16 C 2.960932 3.876768 3.447405 2.520628 2.825220 17 O 3.930512 3.375213 4.564333 1.443304 2.033621 18 O 4.564348 2.457625 3.930488 2.377315 3.194162 19 C 4.364790 2.781056 4.364775 2.365883 3.154865 20 H 5.426901 3.779354 5.426887 3.135415 3.674804 21 H 3.919942 2.288989 3.919936 3.000888 3.929879 22 H 3.663720 4.947976 4.403727 3.259368 3.239497 23 H 4.403760 4.306724 3.663686 3.818384 4.149856 11 12 13 14 15 11 C 0.000000 12 H 1.095280 0.000000 13 H 2.323442 2.551618 0.000000 14 H 3.579301 4.371945 4.821198 0.000000 15 C 2.520598 2.825208 2.189291 3.357377 0.000000 16 C 2.901680 3.390405 3.357380 2.189292 1.343855 17 O 2.377313 3.194146 4.426039 2.898387 4.186360 18 O 1.443310 2.033619 2.898331 4.426085 3.795609 19 C 2.365885 3.154854 4.071492 4.071545 4.562015 20 H 3.135419 3.674789 4.932181 4.932236 5.512809 21 H 3.000889 3.929874 4.209291 4.209335 4.819352 22 H 3.818398 4.149879 4.310010 2.483779 2.151215 23 H 3.259327 3.239470 2.483772 4.310009 1.081389 16 17 18 19 20 16 C 0.000000 17 O 3.795630 0.000000 18 O 4.186378 2.320904 0.000000 19 C 4.562034 1.443594 1.443591 0.000000 20 H 5.512829 2.064815 2.064813 1.099227 0.000000 21 H 4.819366 2.082022 2.082022 1.098776 1.858529 22 H 1.081390 4.540650 5.156565 5.475171 6.368532 23 H 2.151216 5.156541 4.540614 5.475141 6.368499 21 22 23 21 H 0.000000 22 H 5.785958 0.000000 23 H 5.785935 2.573436 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): 1.9503154 1.1384058 1.0532773 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 385.9351539865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000267 0.000000 0.000200 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873863149395E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.96D-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 -0.000690800 0.000215641 -0.002240160 2 6 -0.044418749 0.011824344 -0.024072553 3 6 -0.044409645 -0.011820541 -0.024068502 4 6 -0.000690408 -0.000215018 -0.002240232 5 1 0.000767219 0.000015348 0.001843328 6 1 0.001557246 -0.000516478 -0.002435143 7 1 0.000767238 -0.000015339 0.001843074 8 1 0.001557080 0.000516672 -0.002434959 9 6 0.035419840 -0.010063155 0.030302848 10 1 -0.000356676 0.002573607 0.000139173 11 6 0.035412897 0.010058273 0.030299500 12 1 -0.000356436 -0.002573587 0.000139055 13 1 -0.001392589 -0.000638914 -0.000749575 14 1 -0.001393104 0.000639125 -0.000749807 15 6 -0.002003967 -0.001438585 -0.002098847 16 6 -0.002004214 0.001439150 -0.002098569 17 8 0.005694188 0.001709292 -0.002603514 18 8 0.005693777 -0.001709464 -0.002603944 19 6 0.006378819 -0.000000211 -0.002858979 20 1 0.000567579 -0.000000030 -0.000432744 21 1 0.000163725 0.000000016 -0.000173645 22 1 0.001868538 -0.000921804 0.003647153 23 1 0.001868442 0.000921658 0.003647042 ------------------------------------------------------------------- Cartesian Forces: Max 0.044418749 RMS 0.012144397 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 = 0.000005553 at pt 19 Maximum DWI gradient std dev = 0.001351286 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 2.83353 # 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 0.725672 -0.770724 1.456107 2 6 0 0.911954 -1.306817 0.026630 3 6 0 0.911880 1.306819 0.026706 4 6 0 0.725643 0.770620 1.456156 5 1 0 -0.247675 -1.153213 1.827824 6 1 0 1.490358 -1.162335 2.146591 7 1 0 -0.247709 1.153049 1.827921 8 1 0 1.490333 1.162217 2.146644 9 6 0 -0.444743 -0.772287 -0.849796 10 1 0 -0.464158 -1.295520 -1.814303 11 6 0 -0.444754 0.772342 -0.849737 12 1 0 -0.464198 1.295636 -1.814214 13 1 0 0.928661 2.407803 0.008093 14 1 0 0.928759 -2.407795 0.007923 15 6 0 2.055103 0.671484 -0.706094 16 6 0 2.055139 -0.671382 -0.706134 17 8 0 -1.670191 -1.159979 -0.186942 18 8 0 -1.670214 1.159966 -0.186853 19 6 0 -2.323587 -0.000033 0.368960 20 1 0 -3.364842 -0.000030 0.016262 21 1 0 -2.195213 -0.000074 1.460305 22 1 0 2.740728 -1.290915 -1.266770 23 1 0 2.740661 1.291089 -1.266687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538019 0.000000 3 C 2.528645 2.613636 0.000000 4 C 1.541344 2.528636 1.538024 0.000000 5 H 1.109899 2.147704 3.261954 2.187834 0.000000 6 H 1.102213 2.202195 3.305340 2.190390 1.767047 7 H 2.187834 3.261963 2.147711 1.109898 2.306261 8 H 2.190389 3.305315 2.202193 1.102213 2.912650 9 C 2.585936 1.701315 2.632749 3.011276 2.711750 10 H 3.519473 2.298445 3.472026 4.047279 3.651329 11 C 3.011290 2.632789 1.701257 2.585918 3.303927 12 H 4.047300 3.472069 2.298413 3.519472 4.394108 13 H 3.498711 3.714703 1.101269 2.195101 4.168455 14 H 2.195104 1.101266 3.714700 3.498708 2.503999 15 C 2.919326 2.399448 1.499202 2.540200 3.879825 16 C 2.540204 1.499197 2.399453 2.919320 3.457753 17 O 2.931090 2.595120 3.577405 3.488123 2.466349 18 O 3.488144 3.577455 2.595068 2.931074 3.381321 19 C 3.327738 3.506224 3.506173 3.327718 2.787027 20 H 4.404479 4.472000 4.471947 4.404459 3.785277 21 H 3.020842 3.662989 3.662950 3.020825 2.292968 22 H 3.427113 2.239989 3.430159 3.965453 4.304186 23 H 3.965458 3.430153 2.239990 3.427107 4.947804 6 7 8 9 10 6 H 0.000000 7 H 2.912633 0.000000 8 H 2.324552 1.767047 0.000000 9 C 3.588189 3.303924 4.057768 0.000000 10 H 4.418887 4.394103 5.054662 1.097462 0.000000 11 C 4.057785 2.711755 3.588156 1.544629 2.281845 12 H 5.054691 3.651349 4.418868 2.281838 2.591156 13 H 4.199353 2.504002 2.537787 3.568639 4.356108 14 H 2.537807 4.168462 4.199343 2.301538 2.549095 15 C 3.437971 3.457756 2.949220 2.890391 3.382885 16 C 2.949247 3.879831 3.437941 2.506039 2.822135 17 O 3.928671 3.381305 4.563674 1.446168 2.030072 18 O 4.563690 2.466350 3.928647 2.382199 3.183171 19 C 4.365444 2.787012 4.365429 2.368923 3.146808 20 H 5.427912 3.785264 5.427897 3.142199 3.666501 21 H 3.924955 2.292947 3.924949 2.999504 3.924002 22 H 3.637443 4.947810 4.385514 3.254239 3.251324 23 H 4.385547 4.304185 3.637411 3.818131 4.154672 11 12 13 14 15 11 C 0.000000 12 H 1.097466 0.000000 13 H 2.301494 2.549073 0.000000 14 H 3.568668 4.356136 4.815598 0.000000 15 C 2.506011 2.822122 2.189460 3.355657 0.000000 16 C 2.890402 3.382907 3.355660 2.189461 1.342866 17 O 2.382196 3.183156 4.418273 2.889560 4.183490 18 O 1.446174 2.030070 2.889507 4.418316 3.792916 19 C 2.368923 3.146797 4.062637 4.062687 4.558465 20 H 3.142200 3.666487 4.922590 4.922643 5.508950 21 H 2.999505 3.923998 4.203021 4.203063 4.817620 22 H 3.818146 4.154695 4.311539 2.481027 2.153009 23 H 3.254200 3.251297 2.481020 4.311538 1.080817 16 17 18 19 20 16 C 0.000000 17 O 3.792937 0.000000 18 O 4.183508 2.319945 0.000000 19 C 4.558484 1.442716 1.442713 0.000000 20 H 5.508971 2.063642 2.063640 1.099367 0.000000 21 H 4.817635 2.081934 2.081934 1.098870 1.858304 22 H 1.080817 4.543058 5.160372 5.476247 6.371070 23 H 2.153010 5.160349 4.543022 5.476217 6.371037 21 22 23 21 H 0.000000 22 H 5.785043 0.000000 23 H 5.785019 2.582003 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): 1.9573194 1.1436257 1.0568092 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 386.3483563190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000317 0.000000 0.000220 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947570295290E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.39D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000726649 0.000203213 -0.002728018 2 6 -0.039037782 0.010073632 -0.021164197 3 6 -0.039027692 -0.010069396 -0.021159416 4 6 -0.000726094 -0.000202491 -0.002727810 5 1 0.000816463 -0.000044904 0.001776904 6 1 0.001568332 -0.000445478 -0.002470617 7 1 0.000816458 0.000044924 0.001776617 8 1 0.001568135 0.000445646 -0.002470328 9 6 0.030301257 -0.007780652 0.026851064 10 1 -0.000033140 0.002328846 0.000262624 11 6 0.030293946 0.007775664 0.026847089 12 1 -0.000033008 -0.002328909 0.000262412 13 1 -0.001443923 -0.000552665 -0.000756832 14 1 -0.001444453 0.000552907 -0.000757073 15 6 -0.002811830 -0.000992906 -0.001242293 16 6 -0.002812465 0.000993428 -0.001242104 17 8 0.006132580 0.001516811 -0.002408474 18 8 0.006132039 -0.001517178 -0.002409021 19 6 0.006408294 -0.000000290 -0.002741319 20 1 0.000577148 -0.000000048 -0.000431225 21 1 0.000187876 0.000000022 -0.000172260 22 1 0.001647271 -0.000840086 0.003552207 23 1 0.001647236 0.000839909 0.003552069 ------------------------------------------------------------------- Cartesian Forces: Max 0.039037782 RMS 0.010629395 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 = 0.000006006 at pt 19 Maximum DWI gradient std dev = 0.001563330 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25759 NET REACTION COORDINATE UP TO THIS POINT = 3.09112 # 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 0.725357 -0.770635 1.454758 2 6 0 0.895405 -1.302661 0.017689 3 6 0 0.895336 1.302666 0.017768 4 6 0 0.725328 0.770532 1.454807 5 1 0 -0.243182 -1.153646 1.837291 6 1 0 1.498985 -1.164549 2.133274 7 1 0 -0.243216 1.153482 1.837387 8 1 0 1.498958 1.164431 2.133329 9 6 0 -0.432135 -0.775335 -0.838391 10 1 0 -0.463671 -1.283675 -1.812961 11 6 0 -0.432150 0.775387 -0.838333 12 1 0 -0.463710 1.283790 -1.812873 13 1 0 0.920759 2.405127 0.004004 14 1 0 0.920854 -2.405118 0.003834 15 6 0 2.053639 0.671095 -0.706446 16 6 0 2.053674 -0.670992 -0.706487 17 8 0 -1.668029 -1.159502 -0.187726 18 8 0 -1.668052 1.159489 -0.187637 19 6 0 -2.320663 -0.000033 0.367741 20 1 0 -3.361686 -0.000030 0.013928 21 1 0 -2.194112 -0.000074 1.459380 22 1 0 2.749289 -1.295388 -1.247945 23 1 0 2.749222 1.295561 -1.247863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541796 0.000000 3 C 2.528322 2.605327 0.000000 4 C 1.541167 2.528312 1.541800 0.000000 5 H 1.109548 2.151636 3.261955 2.187868 0.000000 6 H 1.101841 2.204333 3.305588 2.191667 1.767165 7 H 2.187868 3.261962 2.151643 1.109547 2.307128 8 H 2.191666 3.305564 2.204329 1.101841 2.914819 9 C 2.568724 1.665326 2.610225 2.998029 2.708892 10 H 3.514966 2.280072 3.447844 4.038786 3.659216 11 C 2.998045 2.610261 1.665278 2.568709 3.303913 12 H 4.038806 3.447881 2.280046 3.514965 4.394704 13 H 3.496903 3.707900 1.102840 2.194293 4.169000 14 H 2.194296 1.102837 3.707898 3.496899 2.506537 15 C 2.917828 2.400331 1.505004 2.538762 3.882739 16 C 2.538766 1.505000 2.400337 2.917822 3.461114 17 O 2.928697 2.575633 3.560244 3.485843 2.476069 18 O 3.485865 3.560289 2.575587 2.928682 3.388389 19 C 3.324706 3.487474 3.487428 3.324686 2.793980 20 H 4.401561 4.451931 4.451883 4.401542 3.792169 21 H 3.019451 3.649702 3.649666 3.019434 2.297754 22 H 3.417055 2.244720 3.433519 3.958448 4.300425 23 H 3.958454 3.433514 2.244720 3.417050 4.946845 6 7 8 9 10 6 H 0.000000 7 H 2.914804 0.000000 8 H 2.328980 1.767165 0.000000 9 C 3.565320 3.303908 4.040165 0.000000 10 H 4.408966 4.394698 5.041661 1.099632 0.000000 11 C 4.040184 2.708898 3.565292 1.550722 2.278295 12 H 5.041688 3.659234 4.408948 2.278290 2.567464 13 H 4.196513 2.506540 2.531336 3.557427 4.338809 14 H 2.531356 4.169006 4.196503 2.279499 2.544658 15 C 3.426550 3.461117 2.935196 2.879000 3.373773 16 C 2.935221 3.882744 3.426521 2.491493 2.817213 17 O 3.926455 3.388373 4.562650 1.448580 2.026645 18 O 4.562665 2.476069 3.926431 2.386318 3.171950 19 C 4.366110 2.793965 4.366094 2.371157 3.138729 20 H 5.428983 3.792156 5.428967 3.147985 3.658382 21 H 3.930534 2.297733 3.930528 2.997556 3.917943 22 H 3.607357 4.946849 4.364293 3.249561 3.262283 23 H 4.364324 4.300423 3.607328 3.818024 4.158662 11 12 13 14 15 11 C 0.000000 12 H 1.099635 0.000000 13 H 2.279462 2.544640 0.000000 14 H 3.557453 4.338834 4.810245 0.000000 15 C 2.491469 2.817201 2.189755 3.354219 0.000000 16 C 2.879013 3.373794 3.354222 2.189756 1.342086 17 O 2.386312 3.171934 4.409667 2.879335 4.179829 18 O 1.448584 2.026643 2.879285 4.409708 3.789285 19 C 2.371155 3.138718 4.052642 4.052690 4.553988 20 H 3.147984 3.658368 4.911640 4.911689 5.504098 21 H 2.997556 3.917938 4.195895 4.195934 4.815046 22 H 3.818041 4.158685 4.313318 2.478230 2.155041 23 H 3.249526 3.262255 2.478222 4.313316 1.080243 16 17 18 19 20 16 C 0.000000 17 O 3.789305 0.000000 18 O 4.179847 2.318992 0.000000 19 C 4.554007 1.441820 1.441817 0.000000 20 H 5.504118 2.062404 2.062403 1.099505 0.000000 21 H 4.815060 2.081825 2.081824 1.098950 1.858107 22 H 1.080244 4.544802 5.163679 5.476568 6.372933 23 H 2.155042 5.163656 4.544767 5.476538 6.372901 21 22 23 21 H 0.000000 22 H 5.783136 0.000000 23 H 5.783113 2.590949 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): 1.9647152 1.1492296 1.0605416 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 386.7970747115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000377 0.000000 0.000240 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101096195495 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000615684 0.000161134 -0.003053041 2 6 -0.032395596 0.007788244 -0.017383578 3 6 -0.032385242 -0.007783855 -0.017378500 4 6 -0.000614955 -0.000160308 -0.003052533 5 1 0.000848997 -0.000101211 0.001653450 6 1 0.001527936 -0.000344587 -0.002407971 7 1 0.000848966 0.000101242 0.001653143 8 1 0.001527716 0.000344723 -0.002407573 9 6 0.024057426 -0.005396138 0.022314535 10 1 0.000190095 0.002033762 0.000293836 11 6 0.024050445 0.005391396 0.022310351 12 1 0.000190137 -0.002033908 0.000293559 13 1 -0.001422895 -0.000424782 -0.000726528 14 1 -0.001423428 0.000425042 -0.000726771 15 6 -0.003438180 -0.000631688 -0.000357014 16 6 -0.003439266 0.000632169 -0.000356938 17 8 0.006334130 0.001243458 -0.002129401 18 8 0.006333462 -0.001244057 -0.002130077 19 6 0.006262466 -0.000000384 -0.002542442 20 1 0.000571081 -0.000000067 -0.000416811 21 1 0.000211696 0.000000027 -0.000166024 22 1 0.001390324 -0.000724638 0.003358243 23 1 0.001390368 0.000724427 0.003358087 ------------------------------------------------------------------- Cartesian Forces: Max 0.032395596 RMS 0.008749721 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 = 0.000006458 at pt 19 Maximum DWI gradient std dev = 0.002057564 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 3.34868 # 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 0.725083 -0.770558 1.452948 2 6 0 0.878952 -1.298942 0.008954 3 6 0 0.878888 1.298949 0.009035 4 6 0 0.725054 0.770456 1.452997 5 1 0 -0.237480 -1.154556 1.848032 6 1 0 1.509293 -1.166520 2.117591 7 1 0 -0.237514 1.154393 1.848126 8 1 0 1.509265 1.166403 2.117649 9 6 0 -0.420311 -0.777757 -0.827117 10 1 0 -0.461920 -1.271145 -1.811378 11 6 0 -0.420329 0.777807 -0.827061 12 1 0 -0.461959 1.271259 -1.811292 13 1 0 0.911350 2.402791 -0.000727 14 1 0 0.911442 -2.402780 -0.000899 15 6 0 2.051516 0.670796 -0.706355 16 6 0 2.051550 -0.670693 -0.706396 17 8 0 -1.665321 -1.159050 -0.188558 18 8 0 -1.665344 1.159037 -0.188470 19 6 0 -2.317171 -0.000033 0.366369 20 1 0 -3.357871 -0.000031 0.011182 21 1 0 -2.192579 -0.000074 1.458294 22 1 0 2.758147 -1.300085 -1.226307 23 1 0 2.758081 1.300257 -1.226227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545311 0.000000 3 C 2.528122 2.597891 0.000000 4 C 1.541014 2.528113 1.545314 0.000000 5 H 1.109087 2.156265 3.263108 2.188194 0.000000 6 H 1.101600 2.204817 3.304839 2.192850 1.767490 7 H 2.188194 3.263112 2.156271 1.109086 2.308949 8 H 2.192849 3.304817 2.204811 1.101600 2.917304 9 C 2.551602 1.630562 2.588393 2.984584 2.707734 10 H 3.509328 2.261043 3.423018 4.029042 3.668139 11 C 2.984601 2.588424 1.630525 2.551592 3.305085 12 H 4.029063 3.423050 2.261024 3.509328 4.396091 13 H 3.495427 3.701887 1.104362 2.193749 4.170424 14 H 2.193752 1.104360 3.701885 3.495422 2.509309 15 C 2.915393 2.401342 1.510435 2.536185 3.885397 16 C 2.536189 1.510433 2.401347 2.915387 3.463940 17 O 2.925662 2.555760 3.543135 3.483043 2.487258 18 O 3.483064 3.543174 2.555720 2.925648 3.396888 19 C 3.321095 3.468446 3.468406 3.321076 2.802386 20 H 4.398058 4.431461 4.431420 4.398040 3.800499 21 H 3.017686 3.636200 3.636169 3.017669 2.303723 22 H 3.404725 2.248831 3.436955 3.949592 4.294941 23 H 3.949599 3.436950 2.248830 3.404721 4.944750 6 7 8 9 10 6 H 0.000000 7 H 2.917291 0.000000 8 H 2.332924 1.767491 0.000000 9 C 3.542007 3.305077 4.021774 0.000000 10 H 4.396979 4.396084 5.026376 1.101786 0.000000 11 C 4.021794 2.707741 3.541985 1.555563 2.273502 12 H 5.026402 3.668156 4.396964 2.273499 2.542403 13 H 4.193422 2.509311 2.524613 3.545719 4.319969 14 H 2.524631 4.170428 4.193412 2.257632 2.538612 15 C 3.412391 3.463942 2.917989 2.867545 3.362970 16 C 2.918011 3.885400 3.412363 2.477122 2.810526 17 O 3.923844 3.396871 4.561175 1.450239 2.023433 18 O 4.561190 2.487256 3.923822 2.389382 3.160355 19 C 4.366841 2.802370 4.366826 2.372201 3.130537 20 H 5.430188 3.800484 5.430173 3.152279 3.650204 21 H 3.936893 2.303702 3.936885 2.994800 3.911720 22 H 3.571992 4.944753 4.338815 3.245732 3.272915 23 H 4.338845 4.294940 3.571969 3.818324 4.162080 11 12 13 14 15 11 C 0.000000 12 H 1.101788 0.000000 13 H 2.257603 2.538600 0.000000 14 H 3.545742 4.319990 4.805570 0.000000 15 C 2.477103 2.810515 2.190364 3.353253 0.000000 16 C 2.867560 3.362990 3.353256 2.190364 1.341490 17 O 2.389373 3.160339 4.400139 2.867366 4.175084 18 O 1.450241 2.023433 2.867320 4.400176 3.784394 19 C 2.372197 3.130527 4.041246 4.041289 4.548206 20 H 3.152274 3.650190 4.898973 4.899018 5.497848 21 H 2.994799 3.911716 4.187706 4.187742 4.811249 22 H 3.818343 4.162103 4.315553 2.475456 2.157325 23 H 3.245701 3.272888 2.475449 4.315551 1.079685 16 17 18 19 20 16 C 0.000000 17 O 3.784413 0.000000 18 O 4.175101 2.318087 0.000000 19 C 4.548223 1.440893 1.440891 0.000000 20 H 5.497867 2.061055 2.061054 1.099643 0.000000 21 H 4.811263 2.081670 2.081669 1.099010 1.857966 22 H 1.079685 4.545754 5.166397 5.475911 6.373946 23 H 2.157325 5.166375 4.545720 5.475883 6.373915 21 22 23 21 H 0.000000 22 H 5.779862 0.000000 23 H 5.779840 2.600342 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): 1.9724942 1.1553367 1.0645274 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 387.2858362475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000457 0.000000 0.000264 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106182352542 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000309540 0.000080174 -0.003144695 2 6 -0.024529366 0.005010260 -0.012804545 3 6 -0.024519866 -0.005006172 -0.012799852 4 6 -0.000308662 -0.000079247 -0.003143910 5 1 0.000857434 -0.000146745 0.001459754 6 1 0.001417629 -0.000209948 -0.002212929 7 1 0.000857376 0.000146787 0.001459449 8 1 0.001417405 0.000210048 -0.002212438 9 6 0.016799715 -0.002995660 0.016635078 10 1 0.000299046 0.001673905 0.000235534 11 6 0.016794070 0.002991677 0.016631350 12 1 0.000299037 -0.001674113 0.000235245 13 1 -0.001312942 -0.000258580 -0.000649501 14 1 -0.001313451 0.000258829 -0.000649730 15 6 -0.003804813 -0.000327906 0.000574347 16 6 -0.003806369 0.000328337 0.000574277 17 8 0.006172381 0.000864092 -0.001739572 18 8 0.006171627 -0.000864959 -0.001740388 19 6 0.005858636 -0.000000485 -0.002231203 20 1 0.000540780 -0.000000084 -0.000382171 21 1 0.000233579 0.000000029 -0.000152436 22 1 0.001093076 -0.000562295 0.003029247 23 1 0.001093216 0.000562054 0.003029090 ------------------------------------------------------------------- Cartesian Forces: Max 0.024529366 RMS 0.006528792 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 = 0.000006673 at pt 19 Maximum DWI gradient std dev = 0.003132016 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25747 NET REACTION COORDINATE UP TO THIS POINT = 3.60615 # 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 0.725054 -0.770531 1.450469 2 6 0 0.862705 -1.296126 0.000674 3 6 0 0.862648 1.296136 0.000759 4 6 0 0.725026 0.770429 1.450519 5 1 0 -0.229724 -1.156203 1.860788 6 1 0 1.522308 -1.167858 2.098545 7 1 0 -0.229759 1.156040 1.860879 8 1 0 1.522277 1.167742 2.098608 9 6 0 -0.409915 -0.779293 -0.816404 10 1 0 -0.459054 -1.257541 -1.810119 11 6 0 -0.409936 0.779340 -0.816351 12 1 0 -0.459093 1.257653 -1.810035 13 1 0 0.899802 2.401235 -0.006312 14 1 0 0.899889 -2.401221 -0.006487 15 6 0 2.048391 0.670598 -0.705435 16 6 0 2.048424 -0.670494 -0.705475 17 8 0 -1.661802 -1.158692 -0.189438 18 8 0 -1.661826 1.158678 -0.189350 19 6 0 -2.312775 -0.000033 0.364771 20 1 0 -3.353017 -0.000031 0.007835 21 1 0 -2.190249 -0.000074 1.456963 22 1 0 2.767640 -1.304940 -1.200290 23 1 0 2.767576 1.305110 -1.200210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548258 0.000000 3 C 2.528182 2.592262 0.000000 4 C 1.540959 2.528172 1.548261 0.000000 5 H 1.108471 2.161714 3.266030 2.189013 0.000000 6 H 1.101584 2.202861 3.302594 2.193754 1.768130 7 H 2.189013 3.266031 2.161719 1.108470 2.312243 8 H 2.193752 3.302576 2.202854 1.101584 2.920066 9 C 2.535142 1.598215 2.567991 2.971307 2.709592 10 H 3.502959 2.242210 3.398152 4.018266 3.679459 11 C 2.971326 2.568016 1.598192 2.535137 3.308456 12 H 4.018286 3.398176 2.242199 3.502961 4.399347 13 H 3.494688 3.697553 1.105746 2.193725 4.173398 14 H 2.193727 1.105744 3.697552 3.494683 2.512531 15 C 2.911356 2.402591 1.515254 2.531679 3.887482 16 C 2.531681 1.515253 2.402596 2.911349 3.465773 17 O 2.921822 2.535383 3.526358 3.479643 2.500856 18 O 3.479662 3.526390 2.535351 2.921809 3.407735 19 C 3.316747 3.449072 3.449039 3.316730 2.813165 20 H 4.393806 4.410468 4.410435 4.393789 3.811184 21 H 3.015401 3.622300 3.622275 3.015385 2.311572 22 H 3.388845 2.251926 3.440511 3.937793 4.286784 23 H 3.937801 3.440506 2.251923 3.388843 4.940808 6 7 8 9 10 6 H 0.000000 7 H 2.920056 0.000000 8 H 2.335601 1.768130 0.000000 9 C 3.518721 3.308446 4.002700 0.000000 10 H 4.383092 4.399337 5.008574 1.103904 0.000000 11 C 4.002721 2.709599 3.518706 1.558633 2.266908 12 H 5.008598 3.679474 4.383082 2.266908 2.515193 13 H 4.190032 2.512533 2.517870 3.533746 4.299633 14 H 2.517886 4.173400 4.190023 2.236561 2.531367 15 C 3.393964 3.465774 2.895963 2.856180 3.350422 16 C 2.895980 3.887483 3.393940 2.463244 2.802197 17 O 3.920907 3.407716 4.559146 1.450604 2.020638 18 O 4.559161 2.500852 3.920886 2.390860 3.148280 19 C 4.367797 2.813148 4.367782 2.371349 3.122139 20 H 5.431730 3.811169 5.431715 3.154120 3.641608 21 H 3.944418 2.311551 3.944408 2.990814 3.905392 22 H 3.528733 4.940808 4.306717 3.243537 3.284158 23 H 4.306745 4.286783 3.528717 3.819488 4.165370 11 12 13 14 15 11 C 0.000000 12 H 1.103905 0.000000 13 H 2.236542 2.531362 0.000000 14 H 3.533765 4.299649 4.802456 0.000000 15 C 2.463230 2.802188 2.191605 3.353157 0.000000 16 C 2.856195 3.350440 3.353160 2.191605 1.341092 17 O 2.390849 3.148264 4.389582 2.853000 4.168703 18 O 1.450605 2.020638 2.852961 4.389614 3.777602 19 C 2.371343 3.122129 4.027958 4.027995 4.540359 20 H 3.154113 3.641595 4.883928 4.883967 5.489418 21 H 2.990812 3.905388 4.178023 4.178056 4.805397 22 H 3.819506 4.165391 4.318580 2.472952 2.159850 23 H 3.243511 3.284134 2.472946 4.318579 1.079182 16 17 18 19 20 16 C 0.000000 17 O 3.777620 0.000000 18 O 4.168718 2.317371 0.000000 19 C 4.540375 1.439932 1.439930 0.000000 20 H 5.489436 2.059520 2.059519 1.099776 0.000000 21 H 4.805409 2.081415 2.081414 1.099044 1.857956 22 H 1.079183 4.545676 5.168325 5.473830 6.373759 23 H 2.159850 5.168304 4.545644 5.473804 6.373730 21 22 23 21 H 0.000000 22 H 5.774456 0.000000 23 H 5.774436 2.610050 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): 1.9805591 1.1621502 1.0688387 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 387.8189536328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000578 0.000000 0.000296 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) = -0.109832496766 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.24D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.98D-06 Max=5.60D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254909 -0.000047858 -0.002886350 2 6 -0.015790294 0.001956456 -0.007732277 3 6 -0.015783088 -0.001953288 -0.007728835 4 6 0.000255839 0.000048859 -0.002885399 5 1 0.000827671 -0.000167500 0.001171817 6 1 0.001202623 -0.000042235 -0.001833726 7 1 0.000827588 0.000167555 0.001171550 8 1 0.001202430 0.000042308 -0.001833199 9 6 0.009018123 -0.000847680 0.009924969 10 1 0.000279669 0.001221776 0.000101827 11 6 0.009014985 0.000845100 0.009922549 12 1 0.000279668 -0.001221988 0.000101604 13 1 -0.001089917 -0.000070135 -0.000513632 14 1 -0.001090357 0.000070334 -0.000513820 15 6 -0.003757485 -0.000065130 0.001554110 16 6 -0.003759420 0.000065475 0.001553863 17 8 0.005426235 0.000349832 -0.001197872 18 8 0.005425498 -0.000350985 -0.001198819 19 6 0.005046109 -0.000000572 -0.001749525 20 1 0.000470146 -0.000000094 -0.000312628 21 1 0.000248607 0.000000022 -0.000126555 22 1 0.000745113 -0.000333288 0.002505237 23 1 0.000745350 0.000333037 0.002505109 ------------------------------------------------------------------- Cartesian Forces: Max 0.015790294 RMS 0.004102225 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 = 0.000006116 at pt 28 Maximum DWI gradient std dev = 0.005665819 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25711 NET REACTION COORDINATE UP TO THIS POINT = 3.86326 # 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 0.725999 -0.770667 1.446959 2 6 0 0.847129 -1.295355 -0.006547 3 6 0 0.847080 1.295369 -0.006458 4 6 0 0.725972 0.770566 1.447010 5 1 0 -0.218060 -1.159048 1.876803 6 1 0 1.540009 -1.167468 2.074887 7 1 0 -0.218096 1.158886 1.876890 8 1 0 1.539975 1.167353 2.074957 9 6 0 -0.402554 -0.779530 -0.807859 10 1 0 -0.455692 -1.242959 -1.810505 11 6 0 -0.402578 0.779575 -0.807808 12 1 0 -0.455731 1.243068 -1.810424 13 1 0 0.885076 2.401488 -0.012962 14 1 0 0.885157 -2.401472 -0.013139 15 6 0 2.043596 0.670552 -0.702496 16 6 0 2.043626 -0.670449 -0.702537 17 8 0 -1.657088 -1.158689 -0.190267 18 8 0 -1.657113 1.158674 -0.190181 19 6 0 -2.306889 -0.000034 0.362912 20 1 0 -3.346510 -0.000033 0.003815 21 1 0 -2.186206 -0.000074 1.455302 22 1 0 2.778177 -1.309282 -1.167524 23 1 0 2.778117 1.309448 -1.167445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550048 0.000000 3 C 2.528949 2.590724 0.000000 4 C 1.541233 2.528940 1.550050 0.000000 5 H 1.107634 2.167998 3.271904 2.190738 0.000000 6 H 1.101979 2.197453 3.298137 2.193824 1.769213 7 H 2.190737 3.271901 2.168001 1.107634 2.317934 8 H 2.193822 3.298124 2.197448 1.101979 2.922686 9 C 2.521490 1.571587 2.551280 2.959865 2.717624 10 H 3.497217 2.225838 3.375634 4.007745 3.695910 11 C 2.959883 2.551298 1.571576 2.521490 3.316541 12 H 4.007762 3.375650 2.225836 3.497221 4.407073 13 H 3.495603 3.697043 1.106791 2.194707 4.179180 14 H 2.194708 1.106790 3.697043 3.495598 2.516463 15 C 2.904020 2.404302 1.518721 2.523195 3.887841 16 C 2.523196 1.518721 2.404305 2.904013 3.465104 17 O 2.917220 2.514664 3.510989 3.475871 2.518647 18 O 3.475889 3.511013 2.514641 2.917210 3.422737 19 C 3.311713 3.429605 3.429581 3.311697 2.828142 20 H 4.388835 4.389144 4.389120 4.388820 3.826042 21 H 3.012444 3.607753 3.607734 3.012430 2.322603 22 H 3.367055 2.253221 3.444040 3.920855 4.274100 23 H 3.920864 3.444038 2.253218 3.367057 4.933356 6 7 8 9 10 6 H 0.000000 7 H 2.922680 0.000000 8 H 2.334821 1.769213 0.000000 9 C 3.497752 3.316528 3.984268 0.000000 10 H 4.368614 4.407062 4.988898 1.105844 0.000000 11 C 3.984288 2.717630 3.497745 1.559104 2.258067 12 H 4.988918 3.695922 4.368611 2.258067 2.486028 13 H 4.186347 2.516464 2.512248 3.522602 4.279114 14 H 2.512260 4.179178 4.186340 2.218215 2.523995 15 C 3.368349 3.465105 2.866128 2.845609 3.337012 16 C 2.866137 3.887839 3.368330 2.450875 2.793197 17 O 3.918218 3.422717 4.556635 1.448805 2.018818 18 O 4.556649 2.518640 3.918200 2.389995 3.136352 19 C 4.369483 2.828123 4.369468 2.367447 3.113765 20 H 5.434180 3.826026 5.434165 3.151715 3.632279 21 H 3.953653 2.322581 3.953642 2.985107 3.899352 22 H 3.473672 4.933352 4.263865 3.244542 3.297838 23 H 4.263888 4.274101 3.473666 3.822277 4.169631 11 12 13 14 15 11 C 0.000000 12 H 1.105844 0.000000 13 H 2.218206 2.523998 0.000000 14 H 3.522615 4.279123 4.802960 0.000000 15 C 2.450866 2.793190 2.194029 3.354777 0.000000 16 C 2.845622 3.337026 3.354780 2.194029 1.341001 17 O 2.389983 3.136337 4.378230 2.835294 4.159755 18 O 1.448805 2.018819 2.835263 4.378255 3.767754 19 C 2.367440 3.113757 4.012135 4.012166 4.528962 20 H 3.151707 3.632268 4.865584 4.865615 5.477390 21 H 2.985104 3.899348 4.166062 4.166090 4.795525 22 H 3.822293 4.169649 4.322807 2.471641 2.162315 23 H 3.244523 3.297817 2.471637 4.322805 1.078836 16 17 18 19 20 16 C 0.000000 17 O 3.767769 0.000000 18 O 4.159767 2.317363 0.000000 19 C 4.528975 1.439003 1.439001 0.000000 20 H 5.477404 2.057741 2.057741 1.099892 0.000000 21 H 4.795535 2.080927 2.080925 1.099037 1.858257 22 H 1.078836 4.544149 5.168927 5.469393 6.371653 23 H 2.162315 5.168909 4.544122 5.469371 6.371628 21 22 23 21 H 0.000000 22 H 5.765271 0.000000 23 H 5.765254 2.618730 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): 1.9882474 1.1698708 1.0734431 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3791119306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000775 0.000000 0.000347 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112015083518 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.18D-08 Max=2.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001065847 -0.000198873 -0.002099387 2 6 -0.007512077 -0.000603939 -0.003143656 3 6 -0.007508241 0.000605650 -0.003142041 4 6 0.001066604 0.000199861 -0.002098552 5 1 0.000729980 -0.000131060 0.000758808 6 1 0.000826946 0.000121556 -0.001225661 7 1 0.000729883 0.000131133 0.000758638 8 1 0.000826853 -0.000121480 -0.001225229 9 6 0.002299866 0.000379587 0.003046486 10 1 0.000132051 0.000654174 -0.000056201 11 6 0.002299677 -0.000380346 0.003045960 12 1 0.000132123 -0.000654279 -0.000056274 13 1 -0.000733205 0.000083482 -0.000313207 14 1 -0.000733505 -0.000083372 -0.000313312 15 6 -0.002986203 0.000139408 0.002442829 16 6 -0.002988160 -0.000139255 0.002442390 17 8 0.003751096 -0.000254787 -0.000487335 18 8 0.003750558 0.000253412 -0.000488351 19 6 0.003594516 -0.000000577 -0.001013183 20 1 0.000332204 -0.000000082 -0.000181429 21 1 0.000240889 0.000000004 -0.000079626 22 1 0.000341003 -0.000035257 0.001714187 23 1 0.000341293 0.000035040 0.001714147 ------------------------------------------------------------------- Cartesian Forces: Max 0.007512077 RMS 0.001946918 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 = 0.000004004 at pt 33 Maximum DWI gradient std dev = 0.012308152 at pt 37 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25539 NET REACTION COORDINATE UP TO THIS POINT = 4.11865 # 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 0.730032 -0.771165 1.442533 2 6 0 0.833830 -1.298235 -0.011680 3 6 0 0.833788 1.298252 -0.011588 4 6 0 0.730007 0.771067 1.442586 5 1 0 -0.200588 -1.162745 1.895514 6 1 0 1.563150 -1.163929 2.049001 7 1 0 -0.200625 1.162585 1.895597 8 1 0 1.563114 1.163816 2.049080 9 6 0 -0.401037 -0.778782 -0.806364 10 1 0 -0.454691 -1.231751 -1.814988 11 6 0 -0.401060 0.778827 -0.806313 12 1 0 -0.454726 1.231860 -1.814907 13 1 0 0.867706 2.404878 -0.019812 14 1 0 0.867780 -2.404860 -0.019991 15 6 0 2.037123 0.670736 -0.694724 16 6 0 2.037149 -0.670632 -0.694766 17 8 0 -1.651812 -1.159657 -0.190574 18 8 0 -1.651838 1.159639 -0.190489 19 6 0 -2.299602 -0.000036 0.361466 20 1 0 -3.338861 -0.000035 0.001141 21 1 0 -2.178856 -0.000074 1.453818 22 1 0 2.788615 -1.310489 -1.129985 23 1 0 2.788564 1.310649 -1.129905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550262 0.000000 3 C 2.531347 2.596487 0.000000 4 C 1.542232 2.531340 1.550263 0.000000 5 H 1.106608 2.173883 3.280774 2.193349 0.000000 6 H 1.102794 2.190058 3.292466 2.192277 1.770405 7 H 2.193349 3.280768 2.173884 1.106608 2.325331 8 H 2.192276 3.292458 2.190055 1.102794 2.923545 9 C 2.517322 1.557643 2.543724 2.956191 2.736376 10 H 3.496734 2.217347 3.363531 4.003320 3.719832 11 C 2.956205 2.543734 1.557639 2.517323 3.333131 12 H 4.003332 3.363538 2.217349 3.496738 4.423341 13 H 3.499236 3.703278 1.107177 2.197022 4.187799 14 H 2.197023 1.107176 3.703277 3.499232 2.520598 15 C 2.890576 2.406514 1.519364 2.507332 3.883083 16 C 2.507331 1.519365 2.406515 2.890569 3.458207 17 O 2.913957 2.495922 3.500223 3.473898 2.541224 18 O 3.473912 3.500238 2.495907 2.913950 3.442528 19 C 3.307874 3.412178 3.412163 3.307862 2.847992 20 H 4.384990 4.369993 4.369979 4.384979 3.845686 21 H 3.009375 3.592936 3.592923 3.009363 2.336759 22 H 3.338635 2.252097 3.446403 3.897290 4.255680 23 H 3.897299 3.446403 2.252095 3.338640 4.919946 6 7 8 9 10 6 H 0.000000 7 H 2.923543 0.000000 8 H 2.327745 1.770405 0.000000 9 C 3.487045 3.333117 3.973051 0.000000 10 H 4.359667 4.423328 4.974062 1.106969 0.000000 11 C 3.973065 2.736378 3.487042 1.557609 2.250049 12 H 4.974074 3.719839 4.359668 2.250049 2.463611 13 H 4.183302 2.520598 2.510805 3.516258 4.265731 14 H 2.510812 4.187795 4.183299 2.207353 2.519351 15 C 3.334467 3.458207 2.827768 2.838695 3.329201 16 C 2.827769 3.883078 3.334456 2.443134 2.789088 17 O 3.918124 3.442508 4.555252 1.445234 2.019163 18 O 4.555264 2.541216 3.918111 2.387736 3.129042 19 C 4.373018 2.847973 4.373004 2.361106 3.107695 20 H 5.438575 3.845669 5.438562 3.144729 3.624071 21 H 3.963763 2.336738 3.963750 2.979170 3.895493 22 H 3.410161 4.919939 4.210759 3.249819 3.315790 23 H 4.210775 4.255683 3.410167 3.826742 4.177539 11 12 13 14 15 11 C 0.000000 12 H 1.106969 0.000000 13 H 2.207350 2.519358 0.000000 14 H 3.516265 4.265733 4.809738 0.000000 15 C 2.443128 2.789083 2.197793 3.358856 0.000000 16 C 2.838703 3.329209 3.358857 2.197793 1.341367 17 O 2.387726 3.129030 4.368415 2.815666 4.148825 18 O 1.445235 2.019165 2.815644 4.368432 3.755225 19 C 2.361101 3.107689 3.995100 3.995122 4.513608 20 H 3.144723 3.624063 4.845540 4.845561 5.462176 21 H 2.979168 3.895491 4.151737 4.151759 4.779195 22 H 3.826752 4.177550 4.327393 2.473731 2.163202 23 H 3.249807 3.315775 2.473730 4.327393 1.078673 16 17 18 19 20 16 C 0.000000 17 O 3.755235 0.000000 18 O 4.148832 2.319296 0.000000 19 C 4.513617 1.438437 1.438436 0.000000 20 H 5.462186 2.056116 2.056116 1.099951 0.000000 21 H 4.779201 2.080008 2.080007 1.099006 1.859000 22 H 1.078673 4.541216 5.167379 5.461838 6.367315 23 H 2.163202 5.167368 4.541197 5.461823 6.367299 21 22 23 21 H 0.000000 22 H 5.750565 0.000000 23 H 5.750555 2.621139 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): 1.9929031 1.1774200 1.0773634 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8211491014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000964 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113069976549 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001468606 -0.000221293 -0.000930472 2 6 -0.002642204 -0.001048535 -0.000910584 3 6 -0.002640763 0.001049132 -0.000910050 4 6 0.001468997 0.000222095 -0.000930056 5 1 0.000518348 -0.000021573 0.000307251 6 1 0.000350383 0.000134444 -0.000573173 7 1 0.000518271 0.000021661 0.000307214 8 1 0.000350416 -0.000134355 -0.000572968 9 6 -0.000410983 0.000181374 -0.000913710 10 1 -0.000031701 0.000140362 -0.000115330 11 6 -0.000410206 -0.000181095 -0.000913245 12 1 -0.000031592 -0.000140309 -0.000115291 13 1 -0.000341477 0.000082500 -0.000120402 14 1 -0.000341624 -0.000082459 -0.000120420 15 6 -0.001361183 0.000174379 0.002468315 16 6 -0.001362477 -0.000174512 0.002467751 17 8 0.001409095 -0.000462857 0.000038794 18 8 0.001408828 0.000461671 0.000037961 19 6 0.001708885 -0.000000421 -0.000130219 20 1 0.000140193 -0.000000045 0.000000243 21 1 0.000184991 -0.000000009 -0.000014862 22 1 0.000023500 0.000148201 0.000821581 23 1 0.000023696 -0.000148355 0.000821673 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642204 RMS 0.000874576 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 = 0.000000700 at pt 31 Maximum DWI gradient std dev = 0.025582065 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25131 NET REACTION COORDINATE UP TO THIS POINT = 4.36996 # 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 0.737527 -0.771760 1.438580 2 6 0 0.823462 -1.301765 -0.015816 3 6 0 0.823426 1.301783 -0.015722 4 6 0 0.737504 0.771667 1.438635 5 1 0 -0.181405 -1.164706 1.911448 6 1 0 1.585567 -1.160727 2.027596 7 1 0 -0.181441 1.164551 1.911530 8 1 0 1.585531 1.160617 2.027680 9 6 0 -0.404055 -0.778565 -0.812910 10 1 0 -0.458688 -1.229364 -1.822509 11 6 0 -0.404074 0.778612 -0.812856 12 1 0 -0.458718 1.229478 -1.822425 13 1 0 0.851906 2.408521 -0.025705 14 1 0 0.851973 -2.408500 -0.025884 15 6 0 2.032911 0.670972 -0.682163 16 6 0 2.032931 -0.670870 -0.682209 17 8 0 -1.649164 -1.160865 -0.190721 18 8 0 -1.649190 1.160843 -0.190639 19 6 0 -2.293061 -0.000038 0.362973 20 1 0 -3.333784 -0.000037 0.006880 21 1 0 -2.166836 -0.000075 1.454735 22 1 0 2.797554 -1.308764 -1.096383 23 1 0 2.797514 1.308918 -1.096295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550341 0.000000 3 C 2.534158 2.603548 0.000000 4 C 1.543427 2.534154 1.550342 0.000000 5 H 1.105643 2.177818 3.287437 2.194877 0.000000 6 H 1.103361 2.185458 3.289371 2.190943 1.770790 7 H 2.194877 3.287431 2.177818 1.105643 2.329257 8 H 2.190942 3.289369 2.185458 1.103361 2.922790 9 C 2.524374 1.554314 2.543633 2.962402 2.760580 10 H 3.503575 2.216595 3.363778 4.008748 3.744797 11 C 2.962410 2.543636 1.554313 2.524374 3.353789 12 H 4.008755 3.363780 2.216596 3.503577 4.444191 13 H 3.503056 3.710408 1.107149 2.199243 4.193834 14 H 2.199243 1.107149 3.710408 3.503053 2.523519 15 C 2.873507 2.408002 1.518197 2.487168 3.872948 16 C 2.487166 1.518197 2.408001 2.873504 3.445898 17 O 2.915874 2.482806 3.494133 3.476444 2.563874 18 O 3.476454 3.494140 2.482799 2.915871 3.461408 19 C 3.307107 3.398631 3.398623 3.307099 2.865890 20 H 4.384164 4.356341 4.356334 4.384157 3.862813 21 H 3.005176 3.577541 3.577533 3.005167 2.346676 22 H 3.310305 2.250492 3.446733 3.872766 4.235800 23 H 3.872771 3.446734 2.250491 3.310310 4.902988 6 7 8 9 10 6 H 0.000000 7 H 2.922791 0.000000 8 H 2.321344 1.770790 0.000000 9 C 3.488999 3.353778 3.973390 0.000000 10 H 4.359702 4.444181 4.971398 1.107021 0.000000 11 C 3.973396 2.760579 3.488998 1.557177 2.248188 12 H 4.971403 3.744799 4.359703 2.248188 2.458842 13 H 4.182563 2.523519 2.512342 3.514918 4.263845 14 H 2.512345 4.193830 4.182563 2.203112 2.517153 15 C 3.301216 3.445899 2.789830 2.838495 3.334626 16 C 2.789827 3.872944 3.301213 2.442863 2.796492 17 O 3.922297 3.461391 4.557832 1.443457 2.021054 18 O 4.557841 2.563867 3.922290 2.387234 3.129439 19 C 4.377434 2.865874 4.377425 2.357361 3.106847 20 H 5.443391 3.862799 5.443382 3.140299 3.622718 21 H 3.969359 2.346658 3.969348 2.975845 3.894772 22 H 3.354112 4.902983 4.162525 3.257571 3.337166 23 H 4.162530 4.235803 3.354120 3.832484 4.192030 11 12 13 14 15 11 C 0.000000 12 H 1.107021 0.000000 13 H 2.203111 2.517157 0.000000 14 H 3.514920 4.263843 4.817021 0.000000 15 C 2.442860 2.796488 2.201088 3.362806 0.000000 16 C 2.838496 3.334626 3.362806 2.201088 1.341841 17 O 2.387231 3.129435 4.361548 2.799902 4.141837 18 O 1.443457 2.021055 2.799891 4.361556 3.746924 19 C 2.357359 3.106845 3.980332 3.980344 4.500733 20 H 3.140296 3.622716 4.829308 4.829319 5.452197 21 H 2.975844 3.894771 4.135920 4.135934 4.759675 22 H 3.832486 4.192030 4.330139 2.478039 2.162316 23 H 3.257565 3.337157 2.478039 4.330140 1.078470 16 17 18 19 20 16 C 0.000000 17 O 3.746929 0.000000 18 O 4.141839 2.321708 0.000000 19 C 4.500737 1.438298 1.438298 0.000000 20 H 5.452200 2.055362 2.055362 1.099957 0.000000 21 H 4.759678 2.079169 2.079168 1.099035 1.859583 22 H 1.078470 4.540418 5.166514 5.454984 6.365788 23 H 2.162316 5.166511 4.540409 5.454977 6.365781 21 22 23 21 H 0.000000 22 H 5.732891 0.000000 23 H 5.732886 2.617682 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): 1.9944202 1.1818534 1.0790587 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.9985514889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000892 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000087 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) = -0.113523428070 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000680549 -0.000096340 -0.000249177 2 6 -0.000752618 -0.000189893 -0.000376470 3 6 -0.000752167 0.000190092 -0.000376278 4 6 0.000680745 0.000096768 -0.000249004 5 1 0.000236122 0.000021152 0.000056622 6 1 0.000056860 0.000044471 -0.000201765 7 1 0.000236107 -0.000021094 0.000056639 8 1 0.000056906 -0.000044430 -0.000201708 9 6 -0.000356447 0.000022323 -0.000718510 10 1 -0.000043741 -0.000001823 -0.000052562 11 6 -0.000356199 -0.000022103 -0.000718258 12 1 -0.000043698 0.000001867 -0.000052541 13 1 -0.000100759 0.000001405 -0.000040524 14 1 -0.000100818 -0.000001388 -0.000040515 15 6 -0.000070980 0.000079272 0.001142080 16 6 -0.000071449 -0.000079458 0.001141687 17 8 0.000022545 -0.000060288 -0.000128314 18 8 0.000022320 0.000059812 -0.000128660 19 6 0.000551827 -0.000000202 0.000399964 20 1 0.000027226 -0.000000023 0.000106334 21 1 0.000126033 -0.000000004 0.000017617 22 1 -0.000024195 0.000080016 0.000306616 23 1 -0.000024166 -0.000080129 0.000306726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142080 RMS 0.000328683 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 = 0.000000094 at pt 20 Maximum DWI gradient std dev = 0.038243839 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25367 NET REACTION COORDINATE UP TO THIS POINT = 4.62363 # 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 0.741519 -0.772066 1.435620 2 6 0 0.817505 -1.302418 -0.019520 3 6 0 0.817472 1.302438 -0.019424 4 6 0 0.741498 0.771978 1.435676 5 1 0 -0.170751 -1.165904 1.918927 6 1 0 1.596921 -1.159676 2.015181 7 1 0 -0.170783 1.165756 1.919011 8 1 0 1.596889 1.159568 2.015268 9 6 0 -0.407337 -0.778447 -0.819159 10 1 0 -0.462407 -1.230118 -1.828228 11 6 0 -0.407355 0.778496 -0.819103 12 1 0 -0.462434 1.230238 -1.828140 13 1 0 0.842855 2.409221 -0.030884 14 1 0 0.842916 -2.409199 -0.031061 15 6 0 2.034182 0.671061 -0.671107 16 6 0 2.034199 -0.670962 -0.671157 17 8 0 -1.652371 -1.159949 -0.196040 18 8 0 -1.652399 1.159924 -0.195960 19 6 0 -2.283000 -0.000040 0.375150 20 1 0 -3.332061 -0.000041 0.043989 21 1 0 -2.130111 -0.000076 1.463823 22 1 0 2.807426 -1.308252 -1.069599 23 1 0 2.807394 1.308400 -1.069503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550638 0.000000 3 C 2.535052 2.604856 0.000000 4 C 1.544044 2.535052 1.550638 0.000000 5 H 1.104957 2.180106 3.290365 2.195703 0.000000 6 H 1.103561 2.183546 3.287730 2.190630 1.770301 7 H 2.195703 3.290364 2.180106 1.104957 2.331659 8 H 2.190630 3.287731 2.183546 1.103561 2.922610 9 C 2.530600 1.553771 2.543583 2.967814 2.775466 10 H 3.508839 2.216941 3.365071 4.013831 3.759036 11 C 2.967816 2.543584 1.553771 2.530600 3.366524 12 H 4.013832 3.365070 2.216941 3.508839 4.457251 13 H 3.504496 3.711743 1.107133 2.200372 4.196508 14 H 2.200372 1.107133 3.711743 3.504495 2.525026 15 C 2.862148 2.408212 1.517798 2.473814 3.865805 16 C 2.473813 1.517798 2.408212 2.862149 3.437340 17 O 2.922922 2.480271 3.492087 3.482161 2.582309 18 O 3.482166 3.492089 2.480270 2.922924 3.475271 19 C 3.296716 3.386013 3.386011 3.296713 2.864277 20 H 4.373409 4.349611 4.349609 4.373407 3.855971 21 H 2.973722 3.547512 3.547508 2.973717 2.324944 22 H 3.291138 2.249997 3.446518 3.856400 4.221503 23 H 3.856399 3.446518 2.249997 3.291139 4.891036 6 7 8 9 10 6 H 0.000000 7 H 2.922612 0.000000 8 H 2.319245 1.770301 0.000000 9 C 3.492259 3.366520 3.975776 0.000000 10 H 4.360916 4.457247 4.972299 1.106914 0.000000 11 C 3.975777 2.775465 3.492259 1.556943 2.248531 12 H 4.972298 3.759037 4.360916 2.248531 2.460356 13 H 4.182347 2.525026 2.513351 3.513629 4.263678 14 H 2.513352 4.196506 4.182348 2.200814 2.514738 15 C 3.280083 3.437340 2.765226 2.843239 3.344603 16 C 2.765224 3.865804 3.280085 2.448378 2.807937 17 O 3.930318 3.475262 4.563741 1.443582 2.021132 18 O 4.563746 2.582310 3.930318 2.386596 3.129326 19 C 4.369010 2.864271 4.369007 2.355929 3.111675 20 H 5.433711 3.855966 5.433708 3.147213 3.640494 21 H 3.942009 2.324935 3.942003 2.964088 3.889966 22 H 3.317117 4.891036 4.131820 3.267739 3.357593 23 H 4.131818 4.221504 3.317119 3.840845 4.208484 11 12 13 14 15 11 C 0.000000 12 H 1.106914 0.000000 13 H 2.200814 2.514739 0.000000 14 H 3.513629 4.263676 4.818420 0.000000 15 C 2.448377 2.807935 2.202351 3.364042 0.000000 16 C 2.843238 3.344600 3.364042 2.202351 1.342022 17 O 2.386596 3.129328 4.358028 2.795407 4.143544 18 O 1.443582 2.021131 2.795405 4.358031 3.749085 19 C 2.355929 3.111676 3.967414 3.967418 4.492560 20 H 3.147213 3.640496 4.820796 4.820799 5.455117 21 H 2.964087 3.889966 4.108210 4.108216 4.727546 22 H 3.840844 4.208480 4.331059 2.479909 2.162032 23 H 3.267738 3.357591 2.479909 4.331060 1.078321 16 17 18 19 20 16 C 0.000000 17 O 3.749085 0.000000 18 O 4.143544 2.319873 0.000000 19 C 4.492561 1.438520 1.438520 0.000000 20 H 5.455118 2.055325 2.055324 1.100089 0.000000 21 H 4.727547 2.080550 2.080550 1.099357 1.860273 22 H 1.078321 4.546964 5.171574 5.450794 6.375327 23 H 2.162032 5.171574 4.546963 5.450793 6.375326 21 22 23 21 H 0.000000 22 H 5.701651 0.000000 23 H 5.701649 2.616652 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): 1.9962081 1.1828691 1.0794221 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0490019431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000863 0.000000 0.000793 Rot= 1.000000 0.000000 -0.000173 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) = -0.113644772834 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042993 -0.000018227 0.000009402 2 6 -0.000008937 0.000009834 -0.000027303 3 6 -0.000008912 -0.000009813 -0.000027315 4 6 -0.000042942 0.000018265 0.000009410 5 1 0.000028265 0.000006616 -0.000010677 6 1 -0.000028481 0.000008525 -0.000017548 7 1 0.000028281 -0.000006610 -0.000010680 8 1 -0.000028479 -0.000008528 -0.000017555 9 6 -0.000020471 -0.000000708 -0.000070027 10 1 0.000001654 -0.000000008 -0.000005521 11 6 -0.000020474 0.000000739 -0.000070005 12 1 0.000001652 0.000000009 -0.000005518 13 1 -0.000000266 -0.000007649 -0.000001101 14 1 -0.000000272 0.000007651 -0.000001097 15 6 0.000038660 0.000035882 0.000076698 16 6 0.000038633 -0.000035874 0.000076707 17 8 -0.000184174 0.000139641 -0.000152316 18 8 -0.000184198 -0.000139692 -0.000152292 19 6 0.000290064 -0.000000011 0.000323300 20 1 0.000180269 -0.000000003 0.000130060 21 1 0.000070668 0.000000005 -0.000160327 22 1 -0.000053755 0.000035755 0.000051842 23 1 -0.000053794 -0.000035800 0.000051863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323300 RMS 0.000082934 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 = 0.000000227 at pt 16 Maximum DWI gradient std dev = 0.134988739 at pt 54 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22603 NET REACTION COORDINATE UP TO THIS POINT = 4.84967 # 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 0.738138 -0.772115 1.435522 2 6 0 0.815628 -1.302361 -0.019637 3 6 0 0.815596 1.302382 -0.019542 4 6 0 0.738119 0.772028 1.435578 5 1 0 -0.173359 -1.166876 1.919127 6 1 0 1.593655 -1.159305 2.015272 7 1 0 -0.173388 1.166732 1.919212 8 1 0 1.593627 1.159197 2.015356 9 6 0 -0.407298 -0.778704 -0.822396 10 1 0 -0.460404 -1.230883 -1.831245 11 6 0 -0.407317 0.778754 -0.822340 12 1 0 -0.460433 1.231004 -1.831156 13 1 0 0.840949 2.409169 -0.030966 14 1 0 0.841008 -2.409147 -0.031141 15 6 0 2.034186 0.671069 -0.667681 16 6 0 2.034203 -0.670971 -0.667729 17 8 0 -1.655905 -1.157935 -0.204589 18 8 0 -1.655934 1.157910 -0.204507 19 6 0 -2.267289 -0.000041 0.392031 20 1 0 -3.327105 -0.000044 0.097048 21 1 0 -2.076571 -0.000078 1.475093 22 1 0 2.808602 -1.308260 -1.063495 23 1 0 2.808570 1.308406 -1.063401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550694 0.000000 3 C 2.535103 2.604743 0.000000 4 C 1.544143 2.535103 1.550694 0.000000 5 H 1.104780 2.180655 3.291460 2.196352 0.000000 6 H 1.103602 2.183265 3.287209 2.190441 1.769645 7 H 2.196352 3.291460 2.180655 1.104780 2.333608 8 H 2.190441 3.287209 2.183265 1.103602 2.922690 9 C 2.531849 1.553765 2.543809 2.969039 2.778732 10 H 3.509806 2.217045 3.365691 4.015002 3.761886 11 C 2.969040 2.543809 1.553765 2.531849 3.369844 12 H 4.015002 3.365690 2.217045 3.509806 4.460590 13 H 3.504529 3.711634 1.107136 2.200353 4.197592 14 H 2.200353 1.107136 3.711634 3.504529 2.525020 15 C 2.861115 2.408168 1.517762 2.472586 3.865602 16 C 2.472585 1.517762 2.408168 2.861115 3.436725 17 O 2.927501 2.482648 3.492237 3.485148 2.590018 18 O 3.485149 3.492238 2.482648 2.927502 3.480298 19 C 3.273768 3.371925 3.371925 3.273768 2.842194 20 H 4.349000 4.344177 4.344177 4.349000 3.824602 21 H 2.918937 3.506419 3.506418 2.918936 2.276137 22 H 3.289280 2.249805 3.446356 3.854850 4.219967 23 H 3.854850 3.446356 2.249805 3.289280 4.890235 6 7 8 9 10 6 H 0.000000 7 H 2.922690 0.000000 8 H 2.318502 1.769645 0.000000 9 C 3.492997 3.369844 3.976430 0.000000 10 H 4.361190 4.460590 4.972712 1.106825 0.000000 11 C 3.976430 2.778732 3.492997 1.557458 2.249299 12 H 4.972712 3.761886 4.361190 2.249299 2.461886 13 H 4.181825 2.525020 2.513242 3.513832 4.264329 14 H 2.513243 4.197592 4.181825 2.200612 2.514429 15 C 3.277586 3.436725 2.762435 2.843700 3.345786 16 C 2.762435 3.865602 3.277586 2.448766 2.808974 17 O 3.935407 3.480296 4.566915 1.443787 2.020038 18 O 4.566917 2.590019 3.935408 2.385655 3.127602 19 C 4.345767 2.842193 4.345767 2.353872 3.118134 20 H 5.407157 3.824601 5.407156 3.158632 3.667595 21 H 3.886665 2.276135 3.886664 2.944688 3.880561 22 H 3.313169 4.890235 4.128418 3.268115 3.358844 23 H 4.128418 4.219967 3.313170 3.841344 4.209961 11 12 13 14 15 11 C 0.000000 12 H 1.106825 0.000000 13 H 2.200612 2.514429 0.000000 14 H 3.513832 4.264329 4.818316 0.000000 15 C 2.448766 2.808973 2.202320 3.364013 0.000000 16 C 2.843699 3.345785 3.364013 2.202320 1.342040 17 O 2.385655 3.127603 4.357598 2.798248 4.144452 18 O 1.443787 2.020038 2.798248 4.357598 3.750804 19 C 2.353872 3.118134 3.955296 3.955297 4.480632 20 H 3.158632 3.667595 4.815949 4.815950 5.456981 21 H 2.944688 3.880560 4.072420 4.072422 4.684042 22 H 3.841344 4.209960 4.330942 2.479745 2.161975 23 H 3.268115 3.358843 2.479745 4.330942 1.078176 16 17 18 19 20 16 C 0.000000 17 O 3.750804 0.000000 18 O 4.144453 2.315845 0.000000 19 C 4.480633 1.438910 1.438910 0.000000 20 H 5.456981 2.055384 2.055384 1.100102 0.000000 21 H 4.684042 2.083009 2.083009 1.099726 1.860871 22 H 1.078176 4.548862 5.172228 5.440098 6.380062 23 H 2.161975 5.172227 4.548862 5.440097 6.380062 21 22 23 21 H 0.000000 22 H 5.658683 0.000000 23 H 5.658683 2.616667 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): 1.9947861 1.1846414 1.0819401 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1586396932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000546 0.000000 0.000828 Rot= 1.000000 0.000000 -0.000215 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) = -0.113670876898 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004321 -0.000003572 0.000000265 2 6 -0.000007136 0.000000126 -0.000002005 3 6 -0.000007126 -0.000000125 -0.000002009 4 6 0.000004319 0.000003587 0.000000263 5 1 -0.000005859 -0.000000179 0.000001666 6 1 -0.000000797 0.000000235 0.000000024 7 1 -0.000005857 0.000000178 0.000001664 8 1 -0.000000798 -0.000000235 0.000000025 9 6 -0.000029052 -0.000007848 -0.000013893 10 1 0.000003567 0.000003672 -0.000000072 11 6 -0.000029047 0.000007841 -0.000013887 12 1 0.000003565 -0.000003668 -0.000000072 13 1 -0.000000033 -0.000000553 0.000000000 14 1 -0.000000032 0.000000553 0.000000001 15 6 -0.000001152 0.000001267 0.000010013 16 6 -0.000001168 -0.000001273 0.000009985 17 8 -0.000133029 0.000210803 0.000145813 18 8 -0.000133016 -0.000210798 0.000145795 19 6 0.000009596 -0.000000018 -0.000014888 20 1 0.000366150 -0.000000001 0.000087503 21 1 -0.000033130 0.000000007 -0.000361214 22 1 -0.000002145 0.000001246 0.000002512 23 1 -0.000002143 -0.000001246 0.000002512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366150 RMS 0.000080138 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 = 0.000000661 at pt 33 Maximum DWI gradient std dev = 0.541417333 at pt 271 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25435 NET REACTION COORDINATE UP TO THIS POINT = 5.10401 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000244 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 0.722702 -0.770438 1.452994 2 6 0 1.130454 -1.358582 0.126799 3 6 0 1.130369 1.358580 0.126876 4 6 0 0.722672 0.770334 1.453044 5 1 0 -0.268787 -1.160745 1.757583 6 1 0 1.440025 -1.141478 2.215727 7 1 0 -0.268824 1.160583 1.757683 8 1 0 1.440000 1.141351 2.215783 9 6 0 -0.622327 -0.693179 -0.986324 10 1 0 -0.331927 -1.423397 -1.717422 11 6 0 -0.622329 0.693244 -0.986267 12 1 0 -0.331987 1.423507 -1.717347 13 1 0 0.954374 2.429476 0.028600 14 1 0 0.954490 -2.429474 0.028439 15 6 0 2.040797 0.708934 -0.680639 16 6 0 2.040834 -0.708834 -0.680682 17 8 0 -1.678279 -1.165395 -0.178753 18 8 0 -1.678301 1.165381 -0.178665 19 6 0 -2.343163 -0.000033 0.379088 20 1 0 -3.385032 -0.000030 0.032132 21 1 0 -2.199262 -0.000075 1.467144 22 1 0 2.629786 -1.245542 -1.417750 23 1 0 2.629725 1.245719 -1.417668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506973 0.000000 3 C 2.541161 2.717161 0.000000 4 C 1.540772 2.541160 1.506974 0.000000 5 H 1.108226 2.157886 3.311169 2.191986 0.000000 6 H 1.110848 2.122872 3.272533 2.179749 1.769267 7 H 2.191986 3.311186 2.157887 1.108226 2.321328 8 H 2.179748 3.272513 2.122873 1.110848 2.903368 9 C 2.786637 2.180377 2.919053 3.146650 2.805822 10 H 3.404429 2.354551 3.644055 3.997060 3.485489 11 C 3.146660 2.919101 2.180300 2.786613 3.330313 12 H 3.997103 3.644122 2.354541 3.404457 4.330993 13 H 3.510274 3.793419 1.089702 2.198972 4.168356 14 H 2.198973 1.089701 3.793412 3.510272 2.469012 15 C 2.911753 2.399021 1.379493 2.508750 3.843801 16 C 2.508753 1.379489 2.399020 2.911748 3.388763 17 O 2.929727 2.831901 3.788451 3.489180 2.395014 18 O 3.489201 3.788509 2.831838 2.929711 3.338660 19 C 3.338612 3.738358 3.738297 3.338592 2.747825 20 H 4.414278 4.716379 4.716316 4.414259 3.746388 21 H 3.021843 3.837848 3.837800 3.021826 2.271177 22 H 3.479061 2.155553 3.378694 3.992781 4.300193 23 H 3.992784 3.378694 2.155556 3.479056 4.926932 6 7 8 9 10 6 H 0.000000 7 H 2.903352 0.000000 8 H 2.282829 1.769267 0.000000 9 C 3.835022 3.330311 4.227550 0.000000 10 H 4.323072 4.330969 5.018741 1.073338 0.000000 11 C 4.227561 2.805821 3.834987 1.386423 2.258116 12 H 5.018789 3.485535 4.323085 2.258108 2.846904 13 H 4.215577 2.469014 2.584351 3.642393 4.421288 14 H 2.584358 4.168368 4.215565 2.555546 2.390626 15 C 3.489110 3.388769 2.989516 3.025161 3.354337 16 C 2.989538 3.843809 3.489083 2.680688 2.686154 17 O 3.931657 3.338641 4.558349 1.410742 2.060759 18 O 4.558362 2.395014 3.931635 2.285091 3.298828 19 C 4.357597 2.747806 4.357583 2.303492 3.235180 20 H 5.417763 3.746371 5.417749 3.024937 3.795835 21 H 3.886848 2.271152 3.886842 2.997769 3.956545 22 H 3.824724 4.926942 4.507263 3.326782 2.982144 23 H 4.507289 4.300196 3.824697 3.810673 3.998176 11 12 13 14 15 11 C 0.000000 12 H 1.073341 0.000000 13 H 2.555474 2.390613 0.000000 14 H 3.642438 4.421341 4.858950 0.000000 15 C 2.680652 2.686166 2.154902 3.395947 0.000000 16 C 3.025168 3.354375 3.395949 2.154900 1.417768 17 O 2.285093 3.298816 4.460600 2.927849 4.194822 18 O 1.410749 2.060761 2.927776 4.460658 3.780478 19 C 2.303497 3.235172 4.110852 4.110919 4.565607 20 H 3.024945 3.795816 4.973223 4.973295 5.518179 21 H 2.997772 3.956550 4.232912 4.232967 4.805598 22 H 3.810685 3.998210 4.290069 2.509935 2.170303 23 H 3.326738 2.982139 2.509935 4.290067 1.085442 16 17 18 19 20 16 C 0.000000 17 O 3.780500 0.000000 18 O 4.194839 2.330776 0.000000 19 C 4.565626 1.453040 1.453038 0.000000 20 H 5.518199 2.077391 2.077390 1.098120 0.000000 21 H 4.805613 2.082876 2.082876 1.097531 1.861533 22 H 1.085444 4.483410 5.089941 5.432324 6.311220 23 H 2.170304 5.089919 4.483377 5.432297 6.311189 21 22 23 21 H 0.000000 22 H 5.761381 0.000000 23 H 5.761359 2.491261 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): 1.8964183 1.0944847 1.0203033 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 383.1982968593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= -0.006297 0.000000 -0.004100 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= -0.03 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) = -0.642643947907E-02 A.U. after 18 cycles NFock= 17 Conv=0.61D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=3.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=3.83D-07 Max=3.95D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.17D-08 Max=1.17D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093331 0.000064846 -0.000467257 2 6 0.010194960 -0.003169490 0.005041543 3 6 0.010197218 0.003170201 0.005041986 4 6 -0.000093665 -0.000065158 -0.000466812 5 1 -0.000018953 -0.000048674 -0.000314567 6 1 -0.000177644 0.000072026 0.000188276 7 1 -0.000018899 0.000048630 -0.000314434 8 1 -0.000177622 -0.000071995 0.000188125 9 6 -0.009013381 0.002791418 -0.007095811 10 1 0.000719034 -0.000106139 0.000929630 11 6 -0.009016148 -0.002791616 -0.007096370 12 1 0.000719396 0.000106320 0.000929971 13 1 0.000170561 0.000069663 0.000167469 14 1 0.000170993 -0.000069813 0.000167723 15 6 -0.000531100 0.002731068 0.001055600 16 6 -0.000530418 -0.002731432 0.001054785 17 8 -0.000380591 -0.000268954 0.000639221 18 8 -0.000379993 0.000268898 0.000638672 19 6 -0.000743168 -0.000000049 0.000503025 20 1 -0.000051900 -0.000000028 0.000042767 21 1 -0.000057107 0.000000036 0.000017127 22 1 -0.000444218 0.000174012 -0.000425191 23 1 -0.000444024 -0.000173769 -0.000425478 ------------------------------------------------------------------- Cartesian Forces: Max 0.010197218 RMS 0.002904249 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 = 0.000025333 at pt 15 Maximum DWI gradient std dev = 0.035967508 at pt 19 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25751 NET REACTION COORDINATE UP TO THIS POINT = 0.25751 # 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 0.722653 -0.770365 1.452367 2 6 0 1.146828 -1.363258 0.134371 3 6 0 1.146747 1.363258 0.134449 4 6 0 0.722623 0.770261 1.452418 5 1 0 -0.269763 -1.161328 1.752015 6 1 0 1.436455 -1.140208 2.219869 7 1 0 -0.269800 1.161166 1.752116 8 1 0 1.436431 1.140080 2.219925 9 6 0 -0.636567 -0.687965 -0.997245 10 1 0 -0.318078 -1.428926 -1.704196 11 6 0 -0.636572 0.688030 -0.997190 12 1 0 -0.318133 1.429039 -1.704117 13 1 0 0.958332 2.431558 0.032058 14 1 0 0.958454 -2.431557 0.031900 15 6 0 2.039693 0.713512 -0.678716 16 6 0 2.039730 -0.713412 -0.678760 17 8 0 -1.678861 -1.165755 -0.177977 18 8 0 -1.678883 1.165741 -0.177889 19 6 0 -2.344374 -0.000033 0.379842 20 1 0 -3.386180 -0.000030 0.032832 21 1 0 -2.200137 -0.000074 1.467730 22 1 0 2.622288 -1.242947 -1.426005 23 1 0 2.622227 1.243124 -1.425924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506175 0.000000 3 C 2.543444 2.726516 0.000000 4 C 1.540626 2.543443 1.506176 0.000000 5 H 1.107940 2.159695 3.316105 2.192174 0.000000 6 H 1.111466 2.117295 3.271123 2.179089 1.769326 7 H 2.192174 3.316121 2.159697 1.107939 2.322495 8 H 2.179088 3.271102 2.117294 1.111466 2.902847 9 C 2.802654 2.217448 2.944224 3.158270 2.813725 10 H 3.388321 2.351721 3.650016 3.985435 3.466892 11 C 3.158281 2.944271 2.217378 2.802633 3.333587 12 H 3.985474 3.650078 2.351706 3.388343 4.319397 13 H 3.510717 3.800872 1.089610 2.198384 4.168370 14 H 2.198383 1.089609 3.800867 3.510716 2.465927 15 C 2.911701 2.402351 1.371408 2.505918 3.841493 16 C 2.505921 1.371406 2.402350 2.911696 3.382758 17 O 2.929441 2.849753 3.804941 3.489050 2.389654 18 O 3.489071 3.804995 2.849693 2.929425 3.335476 19 C 3.339218 3.755946 3.755889 3.339197 2.745082 20 H 4.414862 4.734645 4.734586 4.414842 3.743829 21 H 3.022629 3.852051 3.852004 3.022610 2.270611 22 H 3.480945 2.150867 3.377061 3.993376 4.297724 23 H 3.993380 3.377062 2.150869 3.480941 4.923850 6 7 8 9 10 6 H 0.000000 7 H 2.902830 0.000000 8 H 2.280288 1.769326 0.000000 9 C 3.853800 3.333586 4.241374 0.000000 10 H 4.308136 4.319376 5.007677 1.072492 0.000000 11 C 4.241387 2.813728 3.853767 1.375995 2.254507 12 H 5.007721 3.466935 4.308143 2.254501 2.857965 13 H 4.215760 2.465929 2.585200 3.651656 4.421215 14 H 2.585203 4.168383 4.215745 2.577469 2.376728 15 C 3.493131 3.382765 2.991322 3.037757 3.346750 16 C 2.991345 3.841501 3.493104 2.695301 2.668846 17 O 3.931350 3.335457 4.557615 1.409205 2.061634 18 O 4.557628 2.389656 3.931329 2.279033 3.303589 19 C 4.356646 2.745064 4.356633 2.299179 3.238955 20 H 5.416729 3.743813 5.416715 3.015739 3.804242 21 H 3.884639 2.270584 3.884633 2.999008 3.955361 22 H 3.835251 4.923859 4.514187 3.333463 2.959346 23 H 4.514215 4.297729 3.835224 3.812166 3.982798 11 12 13 14 15 11 C 0.000000 12 H 1.072494 0.000000 13 H 2.577394 2.376701 0.000000 14 H 3.651707 4.421270 4.863115 0.000000 15 C 2.695268 2.668852 2.150866 3.400810 0.000000 16 C 3.037768 3.346785 3.400812 2.150864 1.426924 17 O 2.279034 3.303580 4.465374 2.932872 4.196430 18 O 1.409210 2.061634 2.932793 4.465435 3.779305 19 C 2.299181 3.238948 4.116000 4.116072 4.566151 20 H 3.015744 3.804227 4.978695 4.978772 5.518654 21 H 2.999008 3.955365 4.236734 4.236793 4.805475 22 H 3.812181 3.982829 4.289136 2.511299 2.173842 23 H 3.333424 2.959336 2.511300 4.289134 1.085429 16 17 18 19 20 16 C 0.000000 17 O 3.779327 0.000000 18 O 4.196447 2.331496 0.000000 19 C 4.566170 1.453608 1.453607 0.000000 20 H 5.518675 2.078050 2.078049 1.098078 0.000000 21 H 4.805491 2.083001 2.083001 1.097408 1.861621 22 H 1.085429 4.479220 5.085237 5.428964 6.306721 23 H 2.173843 5.085216 4.479187 5.428936 6.306691 21 22 23 21 H 0.000000 22 H 5.759706 0.000000 23 H 5.759684 2.486072 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): 1.8912199 1.0905388 1.0169431 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 382.9552269550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000110 0.000000 0.000174 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) = -0.886462760002E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.38D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.57D-06 Max=8.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.92D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116367 0.000018803 -0.000590666 2 6 0.015947628 -0.005000351 0.008007520 3 6 0.015949495 0.005001037 0.008009069 4 6 0.000116537 -0.000018985 -0.000590484 5 1 -0.000077848 -0.000038686 -0.000505280 6 1 -0.000340040 0.000124630 0.000387341 7 1 -0.000077837 0.000038722 -0.000505266 8 1 -0.000339983 -0.000124551 0.000387444 9 6 -0.014150186 0.004030456 -0.011221322 10 1 0.001031636 -0.000274507 0.001222130 11 6 -0.014152282 -0.004030423 -0.011222881 12 1 0.001031781 0.000274499 0.001222357 13 1 0.000415540 0.000191400 0.000340478 14 1 0.000415685 -0.000191477 0.000340552 15 6 -0.000610527 0.003792691 0.001497429 16 6 -0.000610436 -0.003792867 0.001497123 17 8 -0.000939732 -0.000484177 0.001065304 18 8 -0.000939529 0.000483968 0.001064892 19 6 -0.001350347 -0.000000176 0.000805286 20 1 -0.000099711 -0.000000005 0.000057319 21 1 -0.000063533 0.000000021 0.000049821 22 1 -0.000636329 0.000238345 -0.000659056 23 1 -0.000636348 -0.000238365 -0.000659112 ------------------------------------------------------------------- Cartesian Forces: Max 0.015949495 RMS 0.004540296 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 = 0.000016722 at pt 45 Maximum DWI gradient std dev = 0.019018935 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25752 NET REACTION COORDINATE UP TO THIS POINT = 0.51503 # 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 0.722910 -0.770363 1.451884 2 6 0 1.163009 -1.368277 0.142453 3 6 0 1.162929 1.368277 0.142533 4 6 0 0.722880 0.770259 1.451935 5 1 0 -0.270941 -1.161674 1.745642 6 1 0 1.432029 -1.138692 2.225228 7 1 0 -0.270978 1.161512 1.745744 8 1 0 1.432004 1.138564 2.225285 9 6 0 -0.650949 -0.683851 -1.008587 10 1 0 -0.305935 -1.433851 -1.692063 11 6 0 -0.650955 0.683916 -1.008533 12 1 0 -0.305988 1.433964 -1.691982 13 1 0 0.964492 2.434340 0.036744 14 1 0 0.964615 -2.434340 0.036587 15 6 0 2.039127 0.717254 -0.677205 16 6 0 2.039164 -0.717155 -0.677249 17 8 0 -1.679724 -1.166134 -0.177144 18 8 0 -1.679746 1.166120 -0.177056 19 6 0 -2.345797 -0.000033 0.380666 20 1 0 -3.387525 -0.000030 0.033559 21 1 0 -2.200973 -0.000074 1.468380 22 1 0 2.615102 -1.240403 -1.434049 23 1 0 2.615041 1.240580 -1.433968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505257 0.000000 3 C 2.545938 2.736554 0.000000 4 C 1.540622 2.545936 1.505258 0.000000 5 H 1.107771 2.160813 3.320632 2.192330 0.000000 6 H 1.112014 2.112589 3.270309 2.178294 1.769360 7 H 2.192330 3.320647 2.160816 1.107771 2.323187 8 H 2.178294 3.270290 2.112587 1.112014 2.901926 9 C 2.819378 2.254723 2.970935 3.171121 2.821082 10 H 3.373891 2.351073 3.657215 3.975083 3.448641 11 C 3.171134 2.970982 2.254658 2.819359 3.337079 12 H 3.975121 3.657275 2.351059 3.373913 4.307648 13 H 3.511568 3.809262 1.089523 2.197796 4.168686 14 H 2.197796 1.089522 3.809258 3.511566 2.463158 15 C 2.911778 2.406005 1.365109 2.503707 3.838876 16 C 2.503710 1.365107 2.406004 2.911774 3.377067 17 O 2.929679 2.867776 3.821794 3.489416 2.383653 18 O 3.489437 3.821846 2.867718 2.929664 3.331685 19 C 3.340341 3.773666 3.773611 3.340321 2.741824 20 H 4.415963 4.753032 4.752975 4.415944 3.740821 21 H 3.023691 3.866062 3.866017 3.023673 2.269628 22 H 3.482806 2.147157 3.376333 3.994016 4.294866 23 H 3.994020 3.376334 2.147159 3.482802 4.920329 6 7 8 9 10 6 H 0.000000 7 H 2.901909 0.000000 8 H 2.277256 1.769360 0.000000 9 C 3.873401 3.337077 4.256503 0.000000 10 H 4.295673 4.307626 4.998336 1.071762 0.000000 11 C 4.256517 2.821085 3.873371 1.367767 2.251930 12 H 4.998379 3.448683 4.295679 2.251925 2.867815 13 H 4.215994 2.463160 2.585984 3.664079 4.423309 14 H 2.585987 4.168700 4.215980 2.601278 2.367173 15 C 3.498173 3.377074 2.995087 3.051133 3.340135 16 C 2.995109 3.838885 3.498147 2.710645 2.653863 17 O 3.931304 3.331666 4.556989 1.407933 2.062510 18 O 4.557002 2.383654 3.931284 2.274260 3.307937 19 C 4.355562 2.741806 4.355549 2.295679 3.242387 20 H 5.415538 3.740805 5.415525 3.007080 3.811799 21 H 3.881748 2.269602 3.881742 3.000915 3.954148 22 H 3.847117 4.920339 4.522159 3.340337 2.938784 23 H 4.522186 4.294872 3.847092 3.814586 3.968790 11 12 13 14 15 11 C 0.000000 12 H 1.071763 0.000000 13 H 2.601203 2.367142 0.000000 14 H 3.664132 4.423365 4.868680 0.000000 15 C 2.710615 2.653867 2.147778 3.405380 0.000000 16 C 3.051146 3.340170 3.405382 2.147776 1.434409 17 O 2.274260 3.307929 4.472252 2.940503 4.198460 18 O 1.407936 2.062511 2.940423 4.472315 3.779106 19 C 2.295681 3.242382 4.123405 4.123477 4.567401 20 H 3.007084 3.811785 4.986604 4.986682 5.519804 21 H 3.000916 3.954152 4.242183 4.242243 4.805886 22 H 3.814603 3.968820 4.288529 2.512441 2.176460 23 H 3.340299 2.938771 2.512443 4.288528 1.085467 16 17 18 19 20 16 C 0.000000 17 O 3.779129 0.000000 18 O 4.198477 2.332254 0.000000 19 C 4.567420 1.454165 1.454163 0.000000 20 H 5.519825 2.078648 2.078647 1.098035 0.000000 21 H 4.805901 2.083062 2.083062 1.097313 1.861885 22 H 1.085467 4.475585 5.081053 5.426069 6.302692 23 H 2.176461 5.081032 4.475552 5.426042 6.302662 21 22 23 21 H 0.000000 22 H 5.758219 0.000000 23 H 5.758197 2.480982 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): 1.8853313 1.0861486 1.0132442 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 382.6659398993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000102 0.000000 0.000192 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120394489358E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.39D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.61D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.01D-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 0.000531746 -0.000042092 -0.000431118 2 6 0.018422260 -0.006083817 0.009767773 3 6 0.018424292 0.006084507 0.009769514 4 6 0.000531952 0.000042081 -0.000430852 5 1 -0.000112470 -0.000029184 -0.000689439 6 1 -0.000492475 0.000166604 0.000584513 7 1 -0.000112477 0.000029230 -0.000689453 8 1 -0.000492483 -0.000166709 0.000584608 9 6 -0.016624886 0.003582234 -0.013494193 10 1 0.000988999 -0.000299577 0.001197522 11 6 -0.016627031 -0.003582143 -0.013495888 12 1 0.000989152 0.000299607 0.001197668 13 1 0.000746736 0.000311783 0.000543584 14 1 0.000746851 -0.000311833 0.000543628 15 6 -0.000176088 0.003600805 0.001362846 16 6 -0.000176051 -0.003600953 0.001362535 17 8 -0.001582007 -0.000573165 0.001326333 18 8 -0.001581830 0.000572841 0.001325853 19 6 -0.001779652 -0.000000209 0.001018333 20 1 -0.000139271 -0.000000013 0.000076292 21 1 -0.000092746 0.000000022 0.000065341 22 1 -0.000696250 0.000259411 -0.000747664 23 1 -0.000696269 -0.000259430 -0.000747735 ------------------------------------------------------------------- Cartesian Forces: Max 0.018424292 RMS 0.005304991 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 = 0.000011148 at pt 45 Maximum DWI gradient std dev = 0.010349551 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25752 NET REACTION COORDINATE UP TO THIS POINT = 0.77255 # 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 0.723529 -0.770415 1.451636 2 6 0 1.178983 -1.373508 0.150933 3 6 0 1.178905 1.373509 0.151014 4 6 0 0.723500 0.770311 1.451687 5 1 0 -0.272311 -1.161869 1.738144 6 1 0 1.426582 -1.136995 2.231968 7 1 0 -0.272348 1.161707 1.738245 8 1 0 1.426557 1.136866 2.232026 9 6 0 -0.665402 -0.680816 -1.020307 10 1 0 -0.296368 -1.437986 -1.681922 11 6 0 -0.665410 0.680881 -1.020254 12 1 0 -0.296419 1.438100 -1.681840 13 1 0 0.973523 2.437935 0.043033 14 1 0 0.973647 -2.437934 0.042876 15 6 0 2.039063 0.720207 -0.676067 16 6 0 2.039100 -0.720108 -0.676111 17 8 0 -1.680910 -1.166505 -0.176270 18 8 0 -1.680932 1.166491 -0.176182 19 6 0 -2.347410 -0.000033 0.381565 20 1 0 -3.389097 -0.000030 0.034408 21 1 0 -2.202011 -0.000073 1.469103 22 1 0 2.608337 -1.237973 -1.441753 23 1 0 2.608276 1.238150 -1.441673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504323 0.000000 3 C 2.548607 2.747017 0.000000 4 C 1.540726 2.548605 1.504324 0.000000 5 H 1.107709 2.161084 3.324627 2.192490 0.000000 6 H 1.112466 2.109017 3.270220 2.177378 1.769383 7 H 2.192490 3.324641 2.161086 1.107709 2.323576 8 H 2.177379 3.270202 2.109014 1.112466 2.900733 9 C 2.836840 2.292025 2.998951 3.185211 2.827540 10 H 3.362296 2.353758 3.666141 3.966890 3.431278 11 C 3.185225 2.998997 2.291964 2.836823 3.340511 12 H 3.966927 3.666198 2.353743 3.362316 4.296127 13 H 3.512858 3.818501 1.089424 2.197222 4.169422 14 H 2.197222 1.089423 3.818498 3.512857 2.460627 15 C 2.911993 2.409836 1.360419 2.502110 3.835762 16 C 2.502112 1.360417 2.409835 2.911989 3.371409 17 O 2.930580 2.885984 3.838923 3.490371 2.376795 18 O 3.490392 3.838973 2.885927 2.930565 3.327178 19 C 3.342037 3.791447 3.791393 3.342017 2.737920 20 H 4.417660 4.771516 4.771461 4.417641 3.737237 21 H 3.025313 3.880079 3.880036 3.025295 2.268457 22 H 3.484654 2.144311 3.376392 3.994723 4.291348 23 H 3.994727 3.376393 2.144313 3.484651 4.916208 6 7 8 9 10 6 H 0.000000 7 H 2.900716 0.000000 8 H 2.273860 1.769383 0.000000 9 C 3.893814 3.340507 4.272930 0.000000 10 H 4.286921 4.296106 4.991725 1.071087 0.000000 11 C 4.272945 2.827545 3.893787 1.361697 2.250243 12 H 4.991767 3.431319 4.286926 2.250240 2.876086 13 H 4.216256 2.460628 2.586447 3.680132 4.428414 14 H 2.586449 4.169436 4.216242 2.627604 2.363845 15 C 3.504425 3.371415 3.000962 3.065207 3.335233 16 C 3.000983 3.835770 3.504400 2.726599 2.642236 17 O 3.931538 3.327159 4.556508 1.406965 2.063407 18 O 4.556520 2.376797 3.931518 2.270769 3.311732 19 C 4.354272 2.737902 4.354259 2.293002 3.245375 20 H 5.414122 3.737220 5.414109 2.999067 3.818177 21 H 3.878304 2.268430 3.878298 3.003621 3.953230 22 H 3.860436 4.916218 4.531348 3.347448 2.921472 23 H 4.531374 4.291353 3.860412 3.817976 3.956814 11 12 13 14 15 11 C 0.000000 12 H 1.071088 0.000000 13 H 2.627531 2.363812 0.000000 14 H 3.680186 4.428471 4.875869 0.000000 15 C 2.726571 2.642239 2.145477 3.409669 0.000000 16 C 3.065221 3.335266 3.409671 2.145475 1.440314 17 O 2.270768 3.311725 4.481751 2.951480 4.200914 18 O 1.406968 2.063408 2.951398 4.481814 3.779869 19 C 2.293003 3.245370 4.133628 4.133702 4.569297 20 H 2.999070 3.818164 4.997619 4.997697 5.521633 21 H 3.003621 3.953235 4.249891 4.249952 4.807002 22 H 3.817995 3.956844 4.288298 2.513214 2.178260 23 H 3.347412 2.921458 2.513216 4.288297 1.085551 16 17 18 19 20 16 C 0.000000 17 O 3.779892 0.000000 18 O 4.200930 2.332996 0.000000 19 C 4.569316 1.454667 1.454666 0.000000 20 H 5.521654 2.079170 2.079170 1.098011 0.000000 21 H 4.807017 2.083113 2.083113 1.097215 1.862128 22 H 1.085552 4.472605 5.077494 5.423690 6.299267 23 H 2.178260 5.077473 4.472572 5.423662 6.299237 21 22 23 21 H 0.000000 22 H 5.757163 0.000000 23 H 5.757141 2.476122 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): 1.8787825 1.0812980 1.0092255 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 382.3286185040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000087 0.000000 0.000198 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155178120689E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.82D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=4.95D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.56D-09 Max=8.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000994199 -0.000105043 -0.000139578 2 6 0.019087381 -0.006435185 0.010514347 3 6 0.019089376 0.006435860 0.010516138 4 6 0.000994457 0.000105039 -0.000139232 5 1 -0.000133352 -0.000010267 -0.000828888 6 1 -0.000618726 0.000185138 0.000740502 7 1 -0.000133361 0.000010324 -0.000828913 8 1 -0.000618742 -0.000185267 0.000740619 9 6 -0.017426170 0.002745574 -0.014429535 10 1 0.000771028 -0.000268952 0.000998655 11 6 -0.017428175 -0.002745382 -0.014431223 12 1 0.000771165 0.000268971 0.000998781 13 1 0.001074967 0.000409710 0.000728208 14 1 0.001075044 -0.000409745 0.000728219 15 6 0.000276351 0.002989183 0.001089957 16 6 0.000276307 -0.002989313 0.001089697 17 8 -0.002167754 -0.000567208 0.001412882 18 8 -0.002167634 0.000566799 0.001412343 19 6 -0.002076727 -0.000000219 0.001139437 20 1 -0.000170183 -0.000000018 0.000093916 21 1 -0.000116111 0.000000021 0.000075566 22 1 -0.000676659 0.000252583 -0.000740913 23 1 -0.000676681 -0.000252603 -0.000740986 ------------------------------------------------------------------- Cartesian Forces: Max 0.019089376 RMS 0.005551238 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 = 0.000006723 at pt 34 Maximum DWI gradient std dev = 0.007206625 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25754 NET REACTION COORDINATE UP TO THIS POINT = 1.03009 # 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 0.724516 -0.770512 1.451649 2 6 0 1.194773 -1.378753 0.159634 3 6 0 1.194697 1.378755 0.159717 4 6 0 0.724487 0.770407 1.451700 5 1 0 -0.273820 -1.161871 1.729587 6 1 0 1.420159 -1.135265 2.239926 7 1 0 -0.273857 1.161711 1.729688 8 1 0 1.420134 1.135134 2.239985 9 6 0 -0.679844 -0.678613 -1.032255 10 1 0 -0.289588 -1.441344 -1.674049 11 6 0 -0.679855 0.678679 -1.032204 12 1 0 -0.289638 1.441459 -1.673966 13 1 0 0.985474 2.442248 0.050902 14 1 0 0.985599 -2.442249 0.050745 15 6 0 2.039370 0.722515 -0.675210 16 6 0 2.039407 -0.722416 -0.675255 17 8 0 -1.682411 -1.166843 -0.175402 18 8 0 -1.682432 1.166828 -0.175315 19 6 0 -2.349204 -0.000033 0.382523 20 1 0 -3.390905 -0.000030 0.035416 21 1 0 -2.203227 -0.000073 1.469886 22 1 0 2.602082 -1.235700 -1.448960 23 1 0 2.602021 1.235877 -1.448881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503464 0.000000 3 C 2.551373 2.757508 0.000000 4 C 1.540919 2.551372 1.503465 0.000000 5 H 1.107740 2.160685 3.328035 2.192610 0.000000 6 H 1.112808 2.106585 3.270840 2.176429 1.769384 7 H 2.192610 3.328048 2.160687 1.107740 2.323582 8 H 2.176429 3.270823 2.106582 1.112809 2.899349 9 C 2.854900 2.329160 3.027782 3.200288 2.833049 10 H 3.353866 2.360008 3.676786 3.961124 3.415127 11 C 3.200303 3.027827 2.329103 2.854885 3.343647 12 H 3.961161 3.676841 2.359994 3.353886 4.285061 13 H 3.514544 3.828274 1.089327 2.196680 4.170550 14 H 2.196680 1.089327 3.828272 3.514543 2.458457 15 C 2.912301 2.413635 1.356918 2.500992 3.832076 16 C 2.500994 1.356917 2.413634 2.912297 3.365621 17 O 2.932179 2.904366 3.856179 3.491927 2.369206 18 O 3.491948 3.856227 2.904312 2.932164 3.321999 19 C 3.344312 3.809241 3.809190 3.344292 2.733434 20 H 4.419961 4.790068 4.790015 4.419942 3.733136 21 H 3.027472 3.894088 3.894046 3.027454 2.267119 22 H 3.486429 2.142092 3.376973 3.995455 4.287124 23 H 3.995459 3.376975 2.142093 3.486426 4.911448 6 7 8 9 10 6 H 0.000000 7 H 2.899333 0.000000 8 H 2.270399 1.769383 0.000000 9 C 3.914806 3.343642 4.290355 0.000000 10 H 4.282069 4.285040 4.988091 1.070495 0.000000 11 C 4.290370 2.833055 3.914783 1.357292 2.249171 12 H 4.988131 3.415167 4.282075 2.249169 2.882804 13 H 4.216560 2.458458 2.586418 3.699499 4.436613 14 H 2.586419 4.170564 4.216546 2.656501 2.367029 15 C 3.511806 3.365627 3.008666 3.079735 3.332268 16 C 3.008686 3.832085 3.511782 2.742935 2.634134 17 O 3.932015 3.321980 4.556202 1.406308 2.064279 18 O 4.556214 2.369207 3.931996 2.268299 3.314933 19 C 4.352791 2.733416 4.352778 2.291032 3.247904 20 H 5.412481 3.733120 5.412469 2.991696 3.823326 21 H 3.874344 2.267091 3.874337 3.006962 3.952670 22 H 3.874908 4.911457 4.541605 3.354852 2.907699 23 H 4.541630 4.287129 3.874885 3.822236 3.947103 11 12 13 14 15 11 C 0.000000 12 H 1.070496 0.000000 13 H 2.656429 2.366993 0.000000 14 H 3.699554 4.436670 4.884497 0.000000 15 C 2.742909 2.634136 2.143693 3.413674 0.000000 16 C 3.079750 3.332301 3.413675 2.143691 1.444931 17 O 2.268298 3.314928 4.493813 2.965818 4.203704 18 O 1.406311 2.064280 2.965736 4.493877 3.781417 19 C 2.291032 3.247900 4.146660 4.146733 4.571701 20 H 2.991697 3.823314 5.011752 5.011831 5.524033 21 H 3.006962 3.952675 4.259843 4.259905 4.808658 22 H 3.822256 3.947133 4.288393 2.513542 2.179436 23 H 3.354817 2.907683 2.513545 4.288392 1.085672 16 17 18 19 20 16 C 0.000000 17 O 3.781440 0.000000 18 O 4.203720 2.333671 0.000000 19 C 4.571721 1.455107 1.455106 0.000000 20 H 5.524054 2.079627 2.079627 1.098010 0.000000 21 H 4.808674 2.083164 2.083164 1.097118 1.862333 22 H 1.085672 4.470299 5.074582 5.421848 6.296519 23 H 2.179437 5.074560 4.470266 5.421821 6.296488 21 22 23 21 H 0.000000 22 H 5.756512 0.000000 23 H 5.756490 2.471577 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): 1.8717854 1.0760511 1.0049601 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 381.9521621101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000072 0.000000 0.000200 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190529111504E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.19D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.97D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.48D-08 Max=3.95D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.12D-09 Max=5.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001422560 -0.000151256 0.000188452 2 6 0.018780119 -0.006270668 0.010584089 3 6 0.018781984 0.006271305 0.010585796 4 6 0.001422853 0.000151262 0.000188863 5 1 -0.000140205 0.000012514 -0.000923677 6 1 -0.000711132 0.000180066 0.000842675 7 1 -0.000140215 -0.000012449 -0.000923708 8 1 -0.000711151 -0.000180213 0.000842804 9 6 -0.017263473 0.001956368 -0.014484488 10 1 0.000490123 -0.000215420 0.000732591 11 6 -0.017265251 -0.001956099 -0.014486042 12 1 0.000490244 0.000215437 0.000732699 13 1 0.001357883 0.000474723 0.000877913 14 1 0.001357921 -0.000474748 0.000877894 15 6 0.000616536 0.002327002 0.000824348 16 6 0.000616437 -0.002327118 0.000824115 17 8 -0.002642012 -0.000488362 0.001347958 18 8 -0.002641950 0.000487902 0.001347356 19 6 -0.002268621 -0.000000222 0.001190009 20 1 -0.000193697 -0.000000020 0.000111130 21 1 -0.000131125 0.000000020 0.000080638 22 1 -0.000613904 0.000230413 -0.000680671 23 1 -0.000613925 -0.000230434 -0.000680743 ------------------------------------------------------------------- Cartesian Forces: Max 0.018781984 RMS 0.005499381 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 = 0.000004035 at pt 34 Maximum DWI gradient std dev = 0.005234073 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25755 NET REACTION COORDINATE UP TO THIS POINT = 1.28764 # 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 0.725864 -0.770638 1.451931 2 6 0 1.210408 -1.383854 0.168431 3 6 0 1.210333 1.383856 0.168516 4 6 0 0.725835 0.770534 1.451982 5 1 0 -0.275401 -1.161661 1.720074 6 1 0 1.412856 -1.133649 2.248876 7 1 0 -0.275438 1.161501 1.720175 8 1 0 1.412831 1.133517 2.248937 9 6 0 -0.694229 -0.677024 -1.044294 10 1 0 -0.285607 -1.443981 -1.668534 11 6 0 -0.694241 0.677090 -1.044245 12 1 0 -0.285656 1.444096 -1.668449 13 1 0 1.000252 2.447150 0.060276 14 1 0 1.000377 -2.447150 0.060119 15 6 0 2.039944 0.724312 -0.674563 16 6 0 2.039980 -0.724214 -0.674609 17 8 0 -1.684211 -1.167122 -0.174593 18 8 0 -1.684232 1.167108 -0.174506 19 6 0 -2.351170 -0.000034 0.383527 20 1 0 -3.392956 -0.000031 0.036619 21 1 0 -2.204577 -0.000073 1.470712 22 1 0 2.596412 -1.233617 -1.455563 23 1 0 2.596350 1.233794 -1.455484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502727 0.000000 3 C 2.554155 2.767710 0.000000 4 C 1.541172 2.554154 1.502727 0.000000 5 H 1.107850 2.159767 3.330825 2.192652 0.000000 6 H 1.113040 2.105194 3.272117 2.175534 1.769358 7 H 2.192652 3.330838 2.159769 1.107849 2.323162 8 H 2.175534 3.272100 2.105191 1.113040 2.897873 9 C 2.873425 2.366000 3.057039 3.216116 2.837609 10 H 3.348696 2.369834 3.689071 3.957867 3.400363 11 C 3.216132 3.057084 2.365948 2.873412 3.346325 12 H 3.957902 3.689124 2.369821 3.348715 4.274595 13 H 3.516554 3.838288 1.089240 2.196177 4.172018 14 H 2.196176 1.089239 3.838286 3.516553 2.456734 15 C 2.912672 2.417258 1.354265 2.500243 3.827794 16 C 2.500245 1.354264 2.417257 2.912668 3.359592 17 O 2.934491 2.922919 3.873447 3.494077 2.361046 18 O 3.494098 3.873494 2.922867 2.934477 3.316233 19 C 3.347156 3.827017 3.826968 3.347137 2.728471 20 H 4.422853 4.808670 4.808618 4.422834 3.728614 21 H 3.030117 3.908057 3.908016 3.030099 2.265654 22 H 3.488096 2.140312 3.377870 3.996185 4.282191 23 H 3.996189 3.377872 2.140313 3.488094 4.906050 6 7 8 9 10 6 H 0.000000 7 H 2.897857 0.000000 8 H 2.267166 1.769358 0.000000 9 C 3.936152 3.346319 4.308496 0.000000 10 H 4.281026 4.274574 4.987461 1.069986 0.000000 11 C 4.308512 2.837616 3.936131 1.354113 2.248479 12 H 4.987499 3.400402 4.281032 2.248477 2.888077 13 H 4.216910 2.456734 2.585747 3.721801 4.447821 14 H 2.585746 4.172032 4.216897 2.687892 2.376624 15 C 3.520193 3.359598 3.017876 3.094535 3.331315 16 C 3.017894 3.827802 3.520170 2.759492 2.629507 17 O 3.932702 3.316213 4.556107 1.405930 2.065091 18 O 4.556119 2.361048 3.932684 2.266596 3.317537 19 C 4.351149 2.728452 4.351137 2.289638 3.249998 20 H 5.410638 3.728597 5.410626 2.984932 3.827291 21 H 3.869930 2.265626 3.869923 3.010759 3.952491 22 H 3.890201 4.906060 4.552747 3.362627 2.897523 23 H 4.552772 4.282196 3.890181 3.827299 3.939739 11 12 13 14 15 11 C 0.000000 12 H 1.069987 0.000000 13 H 2.687821 2.376587 0.000000 14 H 3.721857 4.447878 4.894300 0.000000 15 C 2.759467 2.629507 2.142222 3.417401 0.000000 16 C 3.094551 3.331346 3.417402 2.142220 1.448526 17 O 2.266594 3.317532 4.508266 2.983383 4.206759 18 O 1.405932 2.065091 2.983301 4.508329 3.783597 19 C 2.289638 3.249995 4.162358 4.162432 4.574507 20 H 2.984933 3.827280 5.028869 5.028948 5.526921 21 H 3.010760 3.952495 4.271903 4.271966 4.810707 22 H 3.827320 3.939769 4.288769 2.513420 2.180161 23 H 3.362592 2.897506 2.513422 4.288768 1.085816 16 17 18 19 20 16 C 0.000000 17 O 3.783620 0.000000 18 O 4.206775 2.334229 0.000000 19 C 4.574526 1.455482 1.455482 0.000000 20 H 5.526942 2.080030 2.080030 1.098028 0.000000 21 H 4.810722 2.083222 2.083222 1.097024 1.862490 22 H 1.085816 4.468672 5.072326 5.420567 6.294511 23 H 2.180162 5.072305 4.468639 5.420539 6.294481 21 22 23 21 H 0.000000 22 H 5.756232 0.000000 23 H 5.756210 2.467411 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): 1.8645337 1.0704689 1.0005081 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 381.5453509136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000060 0.000000 0.000197 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225078914560E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.79D-08 Max=3.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.46D-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 0.001779152 -0.000175187 0.000495957 2 6 0.017964506 -0.005785622 0.010242385 3 6 0.017966188 0.005786186 0.010243956 4 6 0.001779468 0.000175198 0.000496402 5 1 -0.000134102 0.000035002 -0.000977149 6 1 -0.000767941 0.000157209 0.000892114 7 1 -0.000134110 -0.000034931 -0.000977179 8 1 -0.000767962 -0.000157362 0.000892244 9 6 -0.016571629 0.001348008 -0.013977398 10 1 0.000213875 -0.000160028 0.000461990 11 6 -0.016573114 -0.001347690 -0.013978770 12 1 0.000213975 0.000160037 0.000462080 13 1 0.001574962 0.000506261 0.000986897 14 1 0.001574970 -0.000506266 0.000986860 15 6 0.000831149 0.001755022 0.000605835 16 6 0.000830998 -0.001755127 0.000605635 17 8 -0.002996051 -0.000364178 0.001165986 18 8 -0.002996081 0.000363700 0.001165360 19 6 -0.002379113 -0.000000205 0.001188492 20 1 -0.000210806 -0.000000025 0.000127703 21 1 -0.000136810 0.000000020 0.000081230 22 1 -0.000530753 0.000200783 -0.000595285 23 1 -0.000530773 -0.000200805 -0.000595344 ------------------------------------------------------------------- Cartesian Forces: Max 0.017966188 RMS 0.005279669 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 = 0.000002430 at pt 34 Maximum DWI gradient std dev = 0.003940670 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 1.54520 # 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 0.727558 -0.770781 1.452475 2 6 0 1.225912 -1.388694 0.177246 3 6 0 1.225838 1.388696 0.177332 4 6 0 0.727529 0.770676 1.452527 5 1 0 -0.276971 -1.161236 1.709738 6 1 0 1.404812 -1.132265 2.258574 7 1 0 -0.277008 1.161077 1.709838 8 1 0 1.404787 1.132132 2.258636 9 6 0 -0.708532 -0.675872 -1.056305 10 1 0 -0.284274 -1.445984 -1.665311 11 6 0 -0.708545 0.675938 -1.056256 12 1 0 -0.284322 1.446099 -1.665226 13 1 0 1.017649 2.452482 0.071038 14 1 0 1.017774 -2.452482 0.070880 15 6 0 2.040708 0.725714 -0.674077 16 6 0 2.040745 -0.725615 -0.674123 17 8 0 -1.686296 -1.167325 -0.173895 18 8 0 -1.686318 1.167310 -0.173809 19 6 0 -2.353301 -0.000034 0.384562 20 1 0 -3.395254 -0.000031 0.038049 21 1 0 -2.206005 -0.000073 1.471562 22 1 0 2.591376 -1.231745 -1.461505 23 1 0 2.591314 1.231922 -1.461427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502126 0.000000 3 C 2.556875 2.777390 0.000000 4 C 1.541457 2.556874 1.502126 0.000000 5 H 1.108025 2.158454 3.332995 2.192593 0.000000 6 H 1.113166 2.104682 3.273965 2.174767 1.769309 7 H 2.192593 3.333007 2.158456 1.108024 2.322313 8 H 2.174767 3.273949 2.104679 1.113167 2.896400 9 C 2.892289 2.402465 3.086436 3.232493 2.841270 10 H 3.346684 2.383057 3.702861 3.957049 3.387047 11 C 3.232510 3.086480 2.402416 2.892279 3.348461 12 H 3.957084 3.702912 2.383043 3.346703 4.264813 13 H 3.518798 3.848283 1.089165 2.195712 4.173767 14 H 2.195711 1.089165 3.848282 3.518798 2.455511 15 C 2.913088 2.420612 1.352204 2.499781 3.822929 16 C 2.499783 1.352203 2.420611 2.913084 3.353261 17 O 2.937520 2.941642 3.890646 3.496806 2.352511 18 O 3.496826 3.890691 2.941592 2.937506 3.310005 19 C 3.350549 3.844752 3.844704 3.350531 2.723165 20 H 4.426312 4.827311 4.827261 4.426294 3.723793 21 H 3.033175 3.921935 3.921895 3.033157 2.264111 22 H 3.489639 2.138838 3.378934 3.996898 4.276583 23 H 3.996902 3.378935 2.138839 3.489637 4.900056 6 7 8 9 10 6 H 0.000000 7 H 2.896385 0.000000 8 H 2.264397 1.769308 0.000000 9 C 3.957643 3.348453 4.327104 0.000000 10 H 4.283492 4.264792 4.989686 1.069559 0.000000 11 C 4.327121 2.841278 3.957625 1.351810 2.248001 12 H 4.989723 3.387085 4.283498 2.247999 2.892083 13 H 4.217300 2.455510 2.584334 3.746626 4.461832 14 H 2.584332 4.173782 4.217287 2.721585 2.392223 15 C 3.529432 3.353267 3.028263 3.109480 3.332320 16 C 3.028280 3.822938 3.529410 2.776160 2.628136 17 O 3.933584 3.309985 4.556260 1.405772 2.065826 18 O 4.556272 2.352513 3.933567 2.265432 3.319580 19 C 4.349400 2.723146 4.349388 2.288693 3.251711 20 H 5.408634 3.723776 5.408622 2.978732 3.830197 21 H 3.865132 2.264083 3.865125 3.014837 3.952680 22 H 3.905997 4.900065 4.564576 3.370842 2.890812 23 H 4.564600 4.276589 3.905979 3.833117 3.934686 11 12 13 14 15 11 C 0.000000 12 H 1.069559 0.000000 13 H 2.721516 2.392185 0.000000 14 H 3.746683 4.461889 4.904964 0.000000 15 C 2.776136 2.628135 2.140928 3.420860 0.000000 16 C 3.109497 3.332351 3.420861 2.140927 1.451329 17 O 2.265431 3.319576 4.524855 3.003921 4.210028 18 O 1.405773 2.065827 3.003840 4.524918 3.786290 19 C 2.288693 3.251708 4.180483 4.180556 4.577635 20 H 2.978732 3.830187 5.048725 5.048803 5.530236 21 H 3.014837 3.952685 4.285842 4.285904 4.813014 22 H 3.833140 3.934716 4.289386 2.512892 2.180579 23 H 3.370809 2.890793 2.512894 4.289385 1.085971 16 17 18 19 20 16 C 0.000000 17 O 3.786313 0.000000 18 O 4.210044 2.334635 0.000000 19 C 4.577654 1.455795 1.455794 0.000000 20 H 5.530257 2.080392 2.080392 1.098061 0.000000 21 H 4.813030 2.083292 2.083292 1.096934 1.862599 22 H 1.085971 4.467725 5.070728 5.419862 6.293291 23 H 2.180579 5.070707 4.467691 5.419834 6.293261 21 22 23 21 H 0.000000 22 H 5.756280 0.000000 23 H 5.756258 2.463667 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): 1.8571905 1.0646060 0.9959155 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 381.1160002891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000054 0.000000 0.000192 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) = -0.258078916735E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.71D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.09D-06 Max=6.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.47D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.36D-09 Max=4.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002052954 -0.000178494 0.000754885 2 6 0.016894756 -0.005134036 0.009676973 3 6 0.016896253 0.005134517 0.009678383 4 6 0.002053276 0.000178507 0.000755339 5 1 -0.000117218 0.000054274 -0.000994572 6 1 -0.000791442 0.000124714 0.000897296 7 1 -0.000117221 -0.000054197 -0.000994600 8 1 -0.000791460 -0.000124867 0.000897422 9 6 -0.015605038 0.000916711 -0.013132002 10 1 -0.000024392 -0.000112306 0.000221278 11 6 -0.015606225 -0.000916372 -0.013133167 12 1 -0.000024312 0.000112309 0.000221350 13 1 0.001720768 0.000507806 0.001055904 14 1 0.001720756 -0.000507795 0.001055858 15 6 0.000949193 0.001302731 0.000432751 16 6 0.000949018 -0.001302825 0.000432578 17 8 -0.003246233 -0.000222796 0.000905025 18 8 -0.003246354 0.000222330 0.000904394 19 6 -0.002427415 -0.000000181 0.001149672 20 1 -0.000222544 -0.000000028 0.000143227 21 1 -0.000133629 0.000000018 0.000078272 22 1 -0.000441737 0.000168676 -0.000503110 23 1 -0.000441756 -0.000168697 -0.000503155 ------------------------------------------------------------------- Cartesian Forces: Max 0.016896253 RMS 0.004970364 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 = 0.000001454 at pt 34 Maximum DWI gradient std dev = 0.003091731 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 1.80278 # 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 0.729582 -0.770926 1.453267 2 6 0 1.241305 -1.393195 0.186035 3 6 0 1.241233 1.393197 0.186122 4 6 0 0.729553 0.770821 1.453319 5 1 0 -0.278442 -1.160611 1.698730 6 1 0 1.396188 -1.131186 2.268783 7 1 0 -0.278480 1.160453 1.698829 8 1 0 1.396163 1.131051 2.268847 9 6 0 -0.722743 -0.675030 -1.068188 10 1 0 -0.285346 -1.447459 -1.664206 11 6 0 -0.722757 0.675096 -1.068140 12 1 0 -0.285393 1.447574 -1.664120 13 1 0 1.037388 2.458080 0.083047 14 1 0 1.037512 -2.458080 0.082889 15 6 0 2.041613 0.726810 -0.673720 16 6 0 2.041650 -0.726711 -0.673765 17 8 0 -1.688661 -1.167441 -0.173355 18 8 0 -1.688682 1.167426 -0.173269 19 6 0 -2.355589 -0.000034 0.385615 20 1 0 -3.397801 -0.000031 0.039736 21 1 0 -2.207444 -0.000073 1.472415 22 1 0 2.586993 -1.230099 -1.466780 23 1 0 2.586931 1.230275 -1.466703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501651 0.000000 3 C 2.559467 2.786392 0.000000 4 C 1.541747 2.559465 1.501651 0.000000 5 H 1.108251 2.156843 3.334566 2.192421 0.000000 6 H 1.113202 2.104869 3.276278 2.174170 1.769241 7 H 2.192421 3.334578 2.156845 1.108250 2.321064 8 H 2.174170 3.276263 2.104867 1.113202 2.895004 9 C 2.911388 2.438509 3.115776 3.249253 2.844121 10 H 3.347598 2.399375 3.717995 3.958503 3.375154 11 C 3.249271 3.115818 2.438463 2.911379 3.350046 12 H 3.958537 3.718044 2.399362 3.347617 4.255753 13 H 3.521182 3.858044 1.089106 2.195279 4.175735 14 H 2.195279 1.089106 3.858043 3.521182 2.454813 15 C 2.913539 2.423653 1.350559 2.499547 3.817530 16 C 2.499549 1.350559 2.423652 2.913536 3.346614 17 O 2.941262 2.960546 3.907732 3.500099 2.343814 18 O 3.500119 3.907775 2.960497 2.941250 3.303470 19 C 3.354465 3.862432 3.862386 3.354447 2.717674 20 H 4.430309 4.845989 4.845941 4.430291 3.718817 21 H 3.036561 3.935662 3.935622 3.036543 2.262546 22 H 3.491059 2.137586 3.380065 3.997592 4.270363 23 H 3.997596 3.380066 2.137587 3.491057 4.893533 6 7 8 9 10 6 H 0.000000 7 H 2.894990 0.000000 8 H 2.262237 1.769240 0.000000 9 C 3.979111 3.350037 4.345974 0.000000 10 H 4.289054 4.255732 4.994505 1.069206 0.000000 11 C 4.345991 2.844130 3.979095 1.350126 2.247635 12 H 4.994542 3.375191 4.289061 2.247634 2.895033 13 H 4.217702 2.454811 2.582140 3.773563 4.478364 14 H 2.582137 4.175749 4.217689 2.757308 2.413224 15 C 3.539357 3.346621 3.039526 3.124488 3.335153 16 C 3.039542 3.817538 3.539336 2.792867 2.629707 17 O 3.934672 3.303449 4.556704 1.405771 2.066480 18 O 4.556716 2.343816 3.934656 2.264633 3.321125 19 C 4.347604 2.717655 4.347592 2.288088 3.253108 20 H 5.406523 3.718800 5.406511 2.973054 3.832211 21 H 3.860024 2.262518 3.860016 3.019034 3.953199 22 H 3.922019 4.893542 4.576900 3.379546 2.887309 23 H 4.576923 4.270369 3.922003 3.839654 3.931824 11 12 13 14 15 11 C 0.000000 12 H 1.069206 0.000000 13 H 2.757240 2.413185 0.000000 14 H 3.773620 4.478421 4.916160 0.000000 15 C 2.792845 2.629705 2.139734 3.424062 0.000000 16 C 3.124506 3.335183 3.424062 2.139732 1.453521 17 O 2.264631 3.321121 4.543290 3.027116 4.213490 18 O 1.405772 2.066481 3.027036 4.543352 3.789420 19 C 2.288088 3.253106 4.200734 4.200807 4.581035 20 H 2.973053 3.832202 5.071004 5.071082 5.533944 21 H 3.019035 3.953203 4.301371 4.301433 4.815469 22 H 3.839678 3.931854 4.290210 2.512032 2.180797 23 H 3.379513 2.887289 2.512034 4.290209 1.086126 16 17 18 19 20 16 C 0.000000 17 O 3.789442 0.000000 18 O 4.213506 2.334867 0.000000 19 C 4.581054 1.456049 1.456049 0.000000 20 H 5.533965 2.080724 2.080724 1.098106 0.000000 21 H 4.815485 2.083373 2.083373 1.096851 1.862664 22 H 1.086127 4.467448 5.069783 5.419737 6.292886 23 H 2.180797 5.069761 4.467415 5.419709 6.292855 21 22 23 21 H 0.000000 22 H 5.756602 0.000000 23 H 5.756579 2.460373 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): 1.8498822 1.0585064 0.9912132 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 380.6704188012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000053 0.000000 0.000187 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289136557649E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.38D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.84D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002247521 -0.000166458 0.000956059 2 6 0.015714859 -0.004423073 0.009007141 3 6 0.015716167 0.004423474 0.009008369 4 6 0.002247843 0.000166477 0.000956506 5 1 -0.000092250 0.000068696 -0.000982040 6 1 -0.000786242 0.000090109 0.000869290 7 1 -0.000092249 -0.000068616 -0.000982063 8 1 -0.000786257 -0.000090257 0.000869408 9 6 -0.014510113 0.000622254 -0.012103399 10 1 -0.000212632 -0.000075296 0.000025694 11 6 -0.014511039 -0.000621917 -0.012104347 12 1 -0.000212566 0.000075301 0.000025751 13 1 0.001798998 0.000484963 0.001088754 14 1 0.001798966 -0.000484946 0.001088699 15 6 0.001003647 0.000959720 0.000296064 16 6 0.001003466 -0.000959805 0.000295893 17 8 -0.003417246 -0.000087605 0.000600123 18 8 -0.003417437 0.000087170 0.000599483 19 6 -0.002428432 -0.000000162 0.001084955 20 1 -0.000229820 -0.000000030 0.000157381 21 1 -0.000122940 0.000000017 0.000072604 22 1 -0.000356115 0.000137229 -0.000415145 23 1 -0.000356129 -0.000137247 -0.000415181 ------------------------------------------------------------------- Cartesian Forces: Max 0.015716167 RMS 0.004619298 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 = 0.000000845 at pt 34 Maximum DWI gradient std dev = 0.002568127 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25759 NET REACTION COORDINATE UP TO THIS POINT = 2.06036 # 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 0.731919 -0.771062 1.454290 2 6 0 1.256610 -1.397310 0.194782 3 6 0 1.256539 1.397313 0.194870 4 6 0 0.731890 0.770957 1.454343 5 1 0 -0.279728 -1.159815 1.687209 6 1 0 1.387154 -1.130437 2.279301 7 1 0 -0.279765 1.159658 1.687308 8 1 0 1.387129 1.130300 2.279366 9 6 0 -0.736857 -0.674405 -1.079869 10 1 0 -0.288535 -1.448514 -1.664976 11 6 0 -0.736872 0.674472 -1.079822 12 1 0 -0.288581 1.448630 -1.664890 13 1 0 1.059151 2.463780 0.096145 14 1 0 1.059276 -2.463780 0.095987 15 6 0 2.042630 0.727671 -0.673470 16 6 0 2.042667 -0.727572 -0.673516 17 8 0 -1.691308 -1.167471 -0.173014 18 8 0 -1.691330 1.167455 -0.172929 19 6 0 -2.358031 -0.000034 0.386671 20 1 0 -3.400600 -0.000032 0.041709 21 1 0 -2.208825 -0.000072 1.473248 22 1 0 2.583254 -1.228680 -1.471419 23 1 0 2.583192 1.228856 -1.471342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501283 0.000000 3 C 2.561878 2.794624 0.000000 4 C 1.542019 2.561876 1.501283 0.000000 5 H 1.108517 2.155012 3.335581 2.192140 0.000000 6 H 1.113161 2.105584 3.278938 2.173759 1.769162 7 H 2.192140 3.335592 2.155014 1.108516 2.319473 8 H 2.173759 3.278924 2.105582 1.113161 2.893733 9 C 2.930633 2.474114 3.144933 3.266270 2.846280 10 H 3.351133 2.418428 3.734302 3.962004 3.364605 11 C 3.266288 3.144975 2.474071 2.930625 3.351127 12 H 3.962037 3.734350 2.418416 3.351151 4.247426 13 H 3.523611 3.867394 1.089063 2.194869 4.177861 14 H 2.194868 1.089063 3.867393 3.523611 2.454637 15 C 2.914023 2.426362 1.349213 2.499501 3.811661 16 C 2.499502 1.349213 2.426361 2.914019 3.339666 17 O 2.945724 2.979652 3.924699 3.503953 2.335176 18 O 3.503972 3.924740 2.979604 2.945712 3.296804 19 C 3.358881 3.880056 3.880011 3.358863 2.712164 20 H 4.434815 4.864712 4.864666 4.434798 3.713840 21 H 3.040190 3.949176 3.949138 3.040173 2.261017 22 H 3.492368 2.136503 3.381203 3.998272 4.263606 23 H 3.998276 3.381204 2.136504 3.492366 4.886564 6 7 8 9 10 6 H 0.000000 7 H 2.893719 0.000000 8 H 2.260737 1.769161 0.000000 9 C 4.000427 3.351118 4.364944 0.000000 10 H 4.297259 4.247405 5.001597 1.068919 0.000000 11 C 4.364962 2.846290 4.000413 1.348877 2.247327 12 H 5.001632 3.364642 4.297266 2.247327 2.897143 13 H 4.218074 2.454635 2.579184 3.802218 4.497093 14 H 2.579180 4.177875 4.218062 2.794743 2.438924 15 C 3.549799 3.339672 3.051399 3.139511 3.339640 16 C 3.051414 3.811669 3.549779 2.809573 2.633866 17 O 3.936007 3.296783 4.557488 1.405872 2.067053 18 O 4.557500 2.335178 3.935993 2.264069 3.322248 19 C 4.345834 2.712145 4.345822 2.287733 3.254253 20 H 5.404371 3.713823 5.404360 2.967868 3.833513 21 H 3.854674 2.260988 3.854666 3.023214 3.953979 22 H 3.938047 4.886573 4.589542 3.388756 2.886687 23 H 4.589564 4.263612 3.938032 3.846866 3.930982 11 12 13 14 15 11 C 0.000000 12 H 1.068919 0.000000 13 H 2.794677 2.438885 0.000000 14 H 3.802275 4.497149 4.927560 0.000000 15 C 2.809552 2.633865 2.138601 3.427011 0.000000 16 C 3.139529 3.339670 3.427012 2.138600 1.455243 17 O 2.264068 3.322246 4.563272 3.052620 4.217145 18 O 1.405873 2.067054 3.052540 4.563334 3.792942 19 C 2.287732 3.254251 4.222785 4.222857 4.584678 20 H 2.967867 3.833504 5.095361 5.095438 5.538031 21 H 3.023215 3.953984 4.318177 4.318239 4.817975 22 H 3.846891 3.931012 4.291201 2.510925 2.180895 23 H 3.388724 2.886666 2.510927 4.291200 1.086275 16 17 18 19 20 16 C 0.000000 17 O 3.792965 0.000000 18 O 4.217161 2.334926 0.000000 19 C 4.584697 1.456254 1.456253 0.000000 20 H 5.538051 2.081033 2.081033 1.098157 0.000000 21 H 4.817991 2.083464 2.083464 1.096774 1.862695 22 H 1.086275 4.467828 5.069478 5.420181 6.293301 23 H 2.180896 5.069456 4.467794 5.420154 6.293270 21 22 23 21 H 0.000000 22 H 5.757132 0.000000 23 H 5.757109 2.457536 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): 1.8427009 1.0522033 0.9864192 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 380.2133566094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000059 0.000000 0.000181 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318067347523E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.27D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002373784 -0.000145148 0.001101050 2 6 0.014507908 -0.003721097 0.008302921 3 6 0.014509035 0.003721426 0.008303976 4 6 0.002374099 0.000145171 0.001101475 5 1 -0.000062007 0.000077722 -0.000945908 6 1 -0.000757958 0.000058740 0.000818852 7 1 -0.000062001 -0.000077641 -0.000945926 8 1 -0.000757968 -0.000058880 0.000818958 9 6 -0.013370992 0.000424220 -0.010996707 10 1 -0.000350676 -0.000048645 -0.000121687 11 6 -0.013371692 -0.000423901 -0.010997450 12 1 -0.000350621 0.000048652 -0.000121640 13 1 0.001818310 0.000444129 0.001090557 14 1 0.001818263 -0.000444107 0.001090497 15 6 0.001020413 0.000705231 0.000189131 16 6 0.001020233 -0.000705308 0.000188961 17 8 -0.003532559 0.000025683 0.000279777 18 8 -0.003532805 -0.000026073 0.000279138 19 6 -0.002393877 -0.000000146 0.001003229 20 1 -0.000233435 -0.000000030 0.000169975 21 1 -0.000106561 0.000000016 0.000064996 22 1 -0.000279443 0.000108427 -0.000337075 23 1 -0.000279452 -0.000108442 -0.000337100 ------------------------------------------------------------------- Cartesian Forces: Max 0.014509035 RMS 0.004255632 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 = 0.000000457 at pt 34 Maximum DWI gradient std dev = 0.002305987 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 2.31796 # 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 0.734557 -0.771181 1.455527 2 6 0 1.271848 -1.401019 0.203480 3 6 0 1.271778 1.401022 0.203569 4 6 0 0.734529 0.771077 1.455580 5 1 0 -0.280743 -1.158885 1.675334 6 1 0 1.377883 -1.130004 2.289962 7 1 0 -0.280780 1.158728 1.675433 8 1 0 1.377858 1.129865 2.290028 9 6 0 -0.750873 -0.673936 -1.091293 10 1 0 -0.293551 -1.449248 -1.667352 11 6 0 -0.750888 0.674003 -1.091247 12 1 0 -0.293596 1.449364 -1.667265 13 1 0 1.082614 2.469429 0.110168 14 1 0 1.082737 -2.469429 0.110008 15 6 0 2.043746 0.728349 -0.673313 16 6 0 2.043782 -0.728251 -0.673358 17 8 0 -1.694251 -1.167422 -0.172907 18 8 0 -1.694272 1.167406 -0.172822 19 6 0 -2.360620 -0.000034 0.387720 20 1 0 -3.403656 -0.000032 0.043997 21 1 0 -2.210079 -0.000072 1.474043 22 1 0 2.580119 -1.227485 -1.475480 23 1 0 2.580057 1.227660 -1.475403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500999 0.000000 3 C 2.564073 2.802041 0.000000 4 C 1.542258 2.564072 1.500999 0.000000 5 H 1.108811 2.153026 3.336096 2.191761 0.000000 6 H 1.113061 2.106680 3.281827 2.173524 1.769079 7 H 2.191761 3.336107 2.153028 1.108811 2.317613 8 H 2.173524 3.281813 2.106678 1.113061 2.892608 9 C 2.949957 2.509280 3.173836 3.283449 2.847880 10 H 3.356955 2.439838 3.751618 3.967303 3.355298 11 C 3.283467 3.173877 2.509239 2.949951 3.351788 12 H 3.967335 3.751664 2.439826 3.356974 4.239822 13 H 3.526002 3.876195 1.089037 2.194470 4.180089 14 H 2.194469 1.089036 3.876194 3.526002 2.454964 15 C 2.914537 2.428744 1.348089 2.499612 3.805396 16 C 2.499613 1.348089 2.428744 2.914533 3.332449 17 O 2.950917 2.998996 3.941569 3.508378 2.326816 18 O 3.508397 3.941609 2.998950 2.950906 3.290194 19 C 3.363777 3.897631 3.897587 3.363760 2.706801 20 H 4.439807 4.883496 4.883451 4.439791 3.709014 21 H 3.043983 3.962423 3.962386 3.043966 2.259580 22 H 3.493582 2.135554 3.382308 3.998945 4.256391 23 H 3.998948 3.382309 2.135555 3.493580 4.879233 6 7 8 9 10 6 H 0.000000 7 H 2.892595 0.000000 8 H 2.259869 1.769079 0.000000 9 C 4.021503 3.351778 4.383894 0.000000 10 H 4.307661 4.239801 5.010618 1.068689 0.000000 11 C 4.383911 2.847890 4.021491 1.347938 2.247053 12 H 5.010651 3.355334 4.307668 2.247053 2.898612 13 H 4.218365 2.454961 2.575537 3.832222 4.517680 14 H 2.575533 4.180103 4.218353 2.833557 2.468592 15 C 3.560596 3.332455 3.063660 3.154521 3.345594 16 C 3.063673 3.805404 3.560577 2.826254 2.640262 17 O 3.937655 3.290172 4.558665 1.406031 2.067547 18 O 4.558677 2.326818 3.937642 2.263654 3.323028 19 C 4.344164 2.706782 4.344153 2.287555 3.255199 20 H 5.402250 3.708997 5.402240 2.963155 3.834279 21 H 3.849148 2.259551 3.849141 3.027263 3.954940 22 H 3.953913 4.879243 4.602345 3.398459 2.888593 23 H 4.602367 4.256396 3.953899 3.854698 3.931959 11 12 13 14 15 11 C 0.000000 12 H 1.068689 0.000000 13 H 2.833493 2.468553 0.000000 14 H 3.832279 4.517735 4.938858 0.000000 15 C 2.826234 2.640260 2.137517 3.429711 0.000000 16 C 3.154541 3.345623 3.429711 2.137515 1.456600 17 O 2.263653 3.323026 4.584516 3.080086 4.221015 18 O 1.406032 2.067548 3.080007 4.584577 3.796846 19 C 2.287555 3.255197 4.246309 4.246380 4.588548 20 H 2.963154 3.834271 5.121448 5.121524 5.542496 21 H 3.027264 3.954944 4.335945 4.336007 4.820453 22 H 3.854724 3.931989 4.292316 2.509652 2.180930 23 H 3.398427 2.888572 2.509654 4.292315 1.086412 16 17 18 19 20 16 C 0.000000 17 O 3.796869 0.000000 18 O 4.221031 2.334827 0.000000 19 C 4.588567 1.456415 1.456415 0.000000 20 H 5.542516 2.081325 2.081325 1.098212 0.000000 21 H 4.820468 2.083561 2.083561 1.096704 1.862701 22 H 1.086412 4.468841 5.069797 5.421167 6.294522 23 H 2.180930 5.069775 4.468807 5.421139 6.294492 21 22 23 21 H 0.000000 22 H 5.757797 0.000000 23 H 5.757774 2.455145 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): 1.8357096 1.0457203 0.9815411 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 379.7481591597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000069 0.000000 0.000177 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) = -0.344810943200E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002445521 -0.000120027 0.001196609 2 6 0.013321116 -0.003067918 0.007602517 3 6 0.013322080 0.003068182 0.007603411 4 6 0.002445823 0.000120053 0.001197001 5 1 -0.000029091 0.000081650 -0.000892362 6 1 -0.000712322 0.000033435 0.000755011 7 1 -0.000029081 -0.000081569 -0.000892373 8 1 -0.000712325 -0.000033565 0.000755104 9 6 -0.012236337 0.000291373 -0.009880777 10 1 -0.000444199 -0.000030493 -0.000224748 11 6 -0.012236847 -0.000291081 -0.009881336 12 1 -0.000444153 0.000030501 -0.000224708 13 1 0.001789476 0.000391664 0.001066836 14 1 0.001789420 -0.000391640 0.001066775 15 6 0.001017227 0.000518741 0.000108767 16 6 0.001017050 -0.000518809 0.000108594 17 8 -0.003610292 0.000109316 -0.000035024 18 8 -0.003610583 -0.000109655 -0.000035650 19 6 -0.002333199 -0.000000130 0.000911598 20 1 -0.000234076 -0.000000030 0.000180918 21 1 -0.000086426 0.000000015 0.000056136 22 1 -0.000214388 0.000083362 -0.000271142 23 1 -0.000214393 -0.000083373 -0.000271157 ------------------------------------------------------------------- Cartesian Forces: Max 0.013322080 RMS 0.003896736 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 = 0.000000205 at pt 34 Maximum DWI gradient std dev = 0.002252361 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 2.57557 # 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 0.737491 -0.771279 1.456960 2 6 0 1.287039 -1.404316 0.212131 3 6 0 1.286970 1.404319 0.212222 4 6 0 0.737463 0.771174 1.457014 5 1 0 -0.281409 -1.157860 1.663254 6 1 0 1.368538 -1.129848 2.300637 7 1 0 -0.281446 1.157705 1.663354 8 1 0 1.368513 1.129707 2.300704 9 6 0 -0.764789 -0.673577 -1.102421 10 1 0 -0.300118 -1.449744 -1.671064 11 6 0 -0.764805 0.673645 -1.102375 12 1 0 -0.300163 1.449860 -1.670976 13 1 0 1.107457 2.474895 0.124946 14 1 0 1.107580 -2.474895 0.124786 15 6 0 2.044958 0.728886 -0.673230 16 6 0 2.044994 -0.728788 -0.673276 17 8 0 -1.697511 -1.167307 -0.173065 18 8 0 -1.697533 1.167291 -0.172980 19 6 0 -2.363355 -0.000034 0.388751 20 1 0 -3.406976 -0.000032 0.046630 21 1 0 -2.211143 -0.000072 1.474777 22 1 0 2.577531 -1.226499 -1.479034 23 1 0 2.577469 1.226674 -1.478957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500779 0.000000 3 C 2.566033 2.808635 0.000000 4 C 1.542453 2.566032 1.500779 0.000000 5 H 1.109126 2.150937 3.336176 2.191303 0.000000 6 H 1.112916 2.108039 3.284834 2.173440 1.769002 7 H 2.191303 3.336187 2.150938 1.109125 2.315565 8 H 2.173440 3.284820 2.108037 1.112917 2.891635 9 C 2.969313 2.544017 3.202445 3.300723 2.849060 10 H 3.364741 2.463241 3.769786 3.974157 3.347122 11 C 3.300741 3.202485 2.543979 2.969308 3.352132 12 H 3.974188 3.769831 2.463229 3.364759 4.232925 13 H 3.528283 3.884344 1.089025 2.194074 4.182374 14 H 2.194074 1.089025 3.884343 3.528283 2.455760 15 C 2.915077 2.430814 1.347137 2.499854 3.798810 16 C 2.499855 1.347137 2.430813 2.915074 3.325000 17 O 2.956865 3.018624 3.958388 3.513398 2.318944 18 O 3.513417 3.958427 3.018580 2.956855 3.283823 19 C 3.369145 3.915173 3.915131 3.369128 2.701744 20 H 4.445273 4.902365 4.902321 4.445258 3.704485 21 H 3.047872 3.975356 3.975319 3.047854 2.258289 22 H 3.494715 2.134720 3.383355 3.999615 4.248791 23 H 3.999618 3.383356 2.134720 3.494714 4.871620 6 7 8 9 10 6 H 0.000000 7 H 2.891622 0.000000 8 H 2.259555 1.769001 0.000000 9 C 4.042285 3.352122 4.402735 0.000000 10 H 4.319855 4.232905 5.021239 1.068508 0.000000 11 C 4.402752 2.849071 4.042275 1.347222 2.246803 12 H 5.021271 3.347157 4.319863 2.246802 2.899605 13 H 4.218526 2.455757 2.571304 3.863239 4.539792 14 H 2.571299 4.182387 4.218514 2.873420 2.501523 15 C 3.571599 3.325006 3.076120 3.169509 3.352832 16 C 3.076133 3.798818 3.571580 2.842902 2.648567 17 O 3.939703 3.283801 4.560297 1.406216 2.067965 18 O 4.560309 2.318947 3.939691 2.263331 3.323537 19 C 4.342674 2.701725 4.342663 2.287502 3.255986 20 H 5.400238 3.704468 5.400228 2.958907 3.834672 21 H 3.843509 2.258260 3.843501 3.031089 3.955994 22 H 3.969498 4.871630 4.615176 3.408616 2.892676 23 H 4.615196 4.248797 3.969486 3.863085 3.934543 11 12 13 14 15 11 C 0.000000 12 H 1.068508 0.000000 13 H 2.873357 2.501485 0.000000 14 H 3.863295 4.539846 4.949789 0.000000 15 C 2.842883 2.648564 2.136478 3.432159 0.000000 16 C 3.169529 3.352860 3.432159 2.136477 1.457674 17 O 2.263330 3.323535 4.606766 3.109186 4.225138 18 O 1.406216 2.067966 3.109109 4.606825 3.801143 19 C 2.287502 3.255984 4.270996 4.271065 4.592641 20 H 2.958906 3.834664 5.148932 5.149006 5.547351 21 H 3.031090 3.955998 4.354379 4.354440 4.822833 22 H 3.863111 3.934572 4.293505 2.508284 2.180936 23 H 3.408585 2.892654 2.508286 4.293504 1.086535 16 17 18 19 20 16 C 0.000000 17 O 3.801165 0.000000 18 O 4.225153 2.334598 0.000000 19 C 4.592660 1.456540 1.456540 0.000000 20 H 5.547371 2.081602 2.081602 1.098267 0.000000 21 H 4.822848 2.083660 2.083659 1.096641 1.862691 22 H 1.086535 4.470464 5.070718 5.422655 6.296522 23 H 2.180937 5.070696 4.470430 5.422628 6.296492 21 22 23 21 H 0.000000 22 H 5.758518 0.000000 23 H 5.758495 2.453173 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): 1.8289495 1.0390725 0.9765778 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 379.2770008255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000083 0.000000 0.000175 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369382638119E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.26D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002476491 -0.000095203 0.001251258 2 6 0.012179747 -0.002483965 0.006925041 3 6 0.012180570 0.002484175 0.006925792 4 6 0.002476776 0.000095229 0.001251615 5 1 0.000004259 0.000081341 -0.000827018 6 1 -0.000654626 0.000014914 0.000684673 7 1 0.000004272 -0.000081262 -0.000827023 8 1 -0.000654622 -0.000015032 0.000684754 9 6 -0.011134623 0.000201752 -0.008798742 10 1 -0.000501024 -0.000018625 -0.000290623 11 6 -0.011134981 -0.000201494 -0.008799145 12 1 -0.000500984 0.000018635 -0.000290588 13 1 0.001723526 0.000333302 0.001023057 14 1 0.001723465 -0.000333279 0.001022999 15 6 0.001005429 0.000383047 0.000053478 16 6 0.001005260 -0.000383108 0.000053307 17 8 -0.003662394 0.000162090 -0.000330100 18 8 -0.003662715 -0.000162375 -0.000330704 19 6 -0.002254179 -0.000000116 0.000815803 20 1 -0.000232315 -0.000000030 0.000190172 21 1 -0.000064344 0.000000014 0.000046601 22 1 -0.000161494 0.000062478 -0.000217300 23 1 -0.000161494 -0.000062486 -0.000217306 ------------------------------------------------------------------- Cartesian Forces: Max 0.012180570 RMS 0.003552521 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 = 0.000000042 at pt 33 Maximum DWI gradient std dev = 0.002351331 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 2.83318 # 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 0.740723 -0.771353 1.458577 2 6 0 1.302202 -1.407208 0.220739 3 6 0 1.302135 1.407212 0.220830 4 6 0 0.740696 0.771249 1.458631 5 1 0 -0.281656 -1.156779 1.651109 6 1 0 1.359277 -1.129917 2.311228 7 1 0 -0.281694 1.156625 1.651209 8 1 0 1.359252 1.129775 2.311296 9 6 0 -0.778605 -0.673300 -1.113225 10 1 0 -0.307991 -1.450068 -1.675864 11 6 0 -0.778621 0.673368 -1.113180 12 1 0 -0.308035 1.450184 -1.675776 13 1 0 1.133381 2.480067 0.140313 14 1 0 1.133503 -2.480066 0.140151 15 6 0 2.046273 0.729313 -0.673203 16 6 0 2.046309 -0.729214 -0.673249 17 8 0 -1.701119 -1.167143 -0.173512 18 8 0 -1.701142 1.167127 -0.173428 19 6 0 -2.366237 -0.000035 0.389754 20 1 0 -3.410569 -0.000033 0.049641 21 1 0 -2.211960 -0.000072 1.475435 22 1 0 2.575421 -1.225703 -1.482158 23 1 0 2.575359 1.225878 -1.482081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500604 0.000000 3 C 2.567752 2.814421 0.000000 4 C 1.542603 2.567751 1.500605 0.000000 5 H 1.109451 2.148787 3.335888 2.190787 0.000000 6 H 1.112740 2.109572 3.287865 2.173476 1.768937 7 H 2.190787 3.335898 2.148788 1.109451 2.313405 8 H 2.173476 3.287852 2.109570 1.112740 2.890806 9 C 2.988668 2.578340 3.230745 3.318048 2.849957 10 H 3.374192 2.488304 3.788667 3.982342 3.339979 11 C 3.318066 3.230784 2.578304 2.988665 3.352269 12 H 3.982372 3.788710 2.488293 3.374210 4.226715 13 H 3.530401 3.891770 1.089026 2.193678 4.184673 14 H 2.193677 1.089026 3.891770 3.530402 2.456981 15 C 2.915638 2.432590 1.346323 2.500202 3.791969 16 C 2.500202 1.346323 2.432589 2.915635 3.317360 17 O 2.963606 3.038586 3.975216 3.519051 2.311758 18 O 3.519070 3.975254 3.038544 2.963597 3.277868 19 C 3.374984 3.932703 3.932662 3.374968 2.697138 20 H 4.451210 4.921345 4.921303 4.451195 3.700387 21 H 3.051802 3.987936 3.987899 3.051786 2.257190 22 H 3.495779 2.133983 3.384326 4.000284 4.240873 23 H 4.000286 3.384327 2.133984 3.495778 4.863792 6 7 8 9 10 6 H 0.000000 7 H 2.890793 0.000000 8 H 2.259692 1.768937 0.000000 9 C 4.062747 3.352259 4.421409 0.000000 10 H 4.333494 4.226695 5.033163 1.068367 0.000000 11 C 4.421426 2.849968 4.062738 1.346669 2.246573 12 H 5.033194 3.340014 4.333503 2.246572 2.900253 13 H 4.218517 2.456978 2.566607 3.894967 4.563114 14 H 2.566602 4.184686 4.218505 2.914020 2.537067 15 C 3.582670 3.317366 3.088625 3.184475 3.361188 16 C 3.088637 3.791977 3.582653 2.859518 2.658494 17 O 3.942251 3.277846 4.562453 1.406404 2.068312 18 O 4.562465 2.311762 3.942240 2.263065 3.323837 19 C 4.341446 2.697119 4.341436 2.287533 3.256647 20 H 5.398412 3.700371 5.398402 2.955128 3.834836 21 H 3.837816 2.257160 3.837808 3.034617 3.957053 22 H 3.984715 4.863802 4.627919 3.419174 2.898607 23 H 4.627939 4.240878 3.984704 3.871951 3.938520 11 12 13 14 15 11 C 0.000000 12 H 1.068368 0.000000 13 H 2.913959 2.537029 0.000000 14 H 3.895023 4.563167 4.960132 0.000000 15 C 2.859500 2.658491 2.135491 3.434357 0.000000 16 C 3.184495 3.361216 3.434357 2.135490 1.458527 17 O 2.263064 3.323836 4.629797 3.139624 4.229561 18 O 1.406405 2.068312 3.139548 4.629855 3.805861 19 C 2.287532 3.256646 4.296563 4.296631 4.596964 20 H 2.955126 3.834829 5.177509 5.177582 5.552619 21 H 3.034618 3.957057 4.373207 4.373268 4.825059 22 H 3.871978 3.938550 4.294719 2.506879 2.180938 23 H 3.419143 2.898584 2.506881 4.294719 1.086643 16 17 18 19 20 16 C 0.000000 17 O 3.805882 0.000000 18 O 4.229577 2.334270 0.000000 19 C 4.596982 1.456637 1.456637 0.000000 20 H 5.552639 2.081865 2.081866 1.098320 0.000000 21 H 4.825075 2.083756 2.083756 1.096588 1.862673 22 H 1.086643 4.472670 5.072218 5.424601 6.299266 23 H 2.180938 5.072196 4.472637 5.424574 6.299236 21 22 23 21 H 0.000000 22 H 5.759213 0.000000 23 H 5.759190 2.451581 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): 1.8224455 1.0322689 0.9715227 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 378.8011368138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000100 0.000000 0.000173 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.391844775449E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.58D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=7.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.21D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002478667 -0.000073267 0.001273355 2 6 0.011095737 -0.001977178 0.006278958 3 6 0.011096440 0.001977343 0.006279588 4 6 0.002478931 0.000073291 0.001273674 5 1 0.000036274 0.000077950 -0.000754661 6 1 -0.000589422 0.000002534 0.000612739 7 1 0.000036289 -0.000077874 -0.000754660 8 1 -0.000589412 -0.000002640 0.000612808 9 6 -0.010082632 0.000140734 -0.007776239 10 1 -0.000529086 -0.000011063 -0.000327235 11 6 -0.010082875 -0.000140512 -0.007776517 12 1 -0.000529049 0.000011072 -0.000327203 13 1 0.001630663 0.000273776 0.000964338 14 1 0.001630599 -0.000273755 0.000964284 15 6 0.000991890 0.000284705 0.000022047 16 6 0.000991730 -0.000284758 0.000021880 17 8 -0.003695548 0.000187193 -0.000596524 18 8 -0.003695886 -0.000187426 -0.000597096 19 6 -0.002163190 -0.000000105 0.000720348 20 1 -0.000228617 -0.000000028 0.000197717 21 1 -0.000041856 0.000000013 0.000036855 22 1 -0.000119825 0.000045731 -0.000174228 23 1 -0.000119821 -0.000045737 -0.000174227 ------------------------------------------------------------------- Cartesian Forces: Max 0.011096440 RMS 0.003228255 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 = 0.000000063 at pt 70 Maximum DWI gradient std dev = 0.002548668 at pt 72 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 3.09079 # 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 0.744266 -0.771406 1.460366 2 6 0 1.317350 -1.409714 0.229300 3 6 0 1.317283 1.409718 0.229392 4 6 0 0.744239 0.771301 1.460421 5 1 0 -0.281422 -1.155675 1.639023 6 1 0 1.350245 -1.130161 2.321663 7 1 0 -0.281459 1.155522 1.639123 8 1 0 1.350220 1.130017 2.321732 9 6 0 -0.792318 -0.673083 -1.123686 10 1 0 -0.316955 -1.450268 -1.681533 11 6 0 -0.792335 0.673152 -1.123641 12 1 0 -0.316999 1.450384 -1.681444 13 1 0 1.160110 2.484859 0.156104 14 1 0 1.160231 -2.484858 0.155941 15 6 0 2.047706 0.729652 -0.673210 16 6 0 2.047741 -0.729554 -0.673257 17 8 0 -1.705111 -1.166948 -0.174273 18 8 0 -1.705133 1.166932 -0.174190 19 6 0 -2.369268 -0.000035 0.390722 20 1 0 -3.414447 -0.000033 0.053061 21 1 0 -2.212478 -0.000072 1.475997 22 1 0 2.573721 -1.225073 -1.484922 23 1 0 2.573659 1.225249 -1.484846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500463 0.000000 3 C 2.569231 2.819433 0.000000 4 C 1.542707 2.569230 1.500463 0.000000 5 H 1.109782 2.146609 3.335290 2.190232 0.000000 6 H 1.112541 2.111212 3.290846 2.173600 1.768894 7 H 2.190232 3.335300 2.146610 1.109782 2.311196 8 H 2.173601 3.290834 2.111210 1.112541 2.890109 9 C 3.008003 2.612259 3.258727 3.335395 2.850696 10 H 3.385052 2.514733 3.808135 3.991663 3.333788 11 C 3.335413 3.258765 2.612224 3.008000 3.352305 12 H 3.991693 3.808176 2.514722 3.385070 4.221174 13 H 3.532321 3.898434 1.089037 2.193279 4.186950 14 H 2.193279 1.089037 3.898434 3.532321 2.458582 15 C 2.916210 2.434098 1.345622 2.500628 3.784933 16 C 2.500629 1.345622 2.434097 2.916207 3.309565 17 O 2.971186 3.058934 3.992120 3.525387 2.305441 18 O 3.525405 3.992157 3.058893 2.971178 3.272491 19 C 3.381308 3.950241 3.950201 3.381293 2.693113 20 H 4.457625 4.940462 4.940421 4.457610 3.696840 21 H 3.055738 4.000130 4.000094 3.055722 2.256319 22 H 3.496777 2.133335 3.385209 4.000945 4.232694 23 H 4.000948 3.385209 2.133336 3.496776 4.855805 6 7 8 9 10 6 H 0.000000 7 H 2.890097 0.000000 8 H 2.260177 1.768893 0.000000 9 C 4.082881 3.352295 4.439881 0.000000 10 H 4.348287 4.221155 5.046135 1.068260 0.000000 11 C 4.439898 2.850708 4.082874 1.346235 2.246361 12 H 5.046165 3.333823 4.348296 2.246361 2.900652 13 H 4.218313 2.458578 2.561579 3.927142 4.587359 14 H 2.561574 4.186964 4.218302 2.955067 2.574640 15 C 3.593691 3.309571 3.101042 3.199427 3.370518 16 C 3.101053 3.784941 3.593675 2.876111 2.669802 17 O 3.945408 3.272469 4.565210 1.406583 2.068593 18 O 4.565222 2.305446 3.945399 2.262837 3.323982 19 C 4.340564 2.693095 4.340554 2.287618 3.257208 20 H 5.396854 3.696825 5.396845 2.951828 3.834899 21 H 3.832134 2.256289 3.832126 3.037787 3.958039 22 H 3.999499 4.855816 4.640477 3.430074 2.906094 23 H 4.640496 4.232699 3.999489 3.881225 3.943695 11 12 13 14 15 11 C 0.000000 12 H 1.068260 0.000000 13 H 2.955008 2.574602 0.000000 14 H 3.927196 4.587410 4.969718 0.000000 15 C 2.876093 2.669798 2.134559 3.436303 0.000000 16 C 3.199447 3.370544 3.436303 2.134558 1.459206 17 O 2.262836 3.323981 4.653423 3.171137 4.234343 18 O 1.406584 2.068593 3.171064 4.653480 3.811042 19 C 2.287617 3.257207 4.322760 4.322827 4.601527 20 H 2.951827 3.834893 5.206908 5.206978 5.558330 21 H 3.037788 3.958043 4.392193 4.392253 4.827086 22 H 3.881252 3.943724 4.295912 2.505483 2.180945 23 H 3.430043 2.906070 2.505485 4.295912 1.086736 16 17 18 19 20 16 C 0.000000 17 O 3.811063 0.000000 18 O 4.234359 2.333881 0.000000 19 C 4.601545 1.456713 1.456713 0.000000 20 H 5.558349 2.082115 2.082115 1.098369 0.000000 21 H 4.827102 2.083846 2.083846 1.096543 1.862653 22 H 1.086736 4.475442 5.074279 5.426961 6.302720 23 H 2.180945 5.074257 4.475409 5.426933 6.302690 21 22 23 21 H 0.000000 22 H 5.759808 0.000000 23 H 5.759785 2.450322 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): 1.8162116 1.0253138 0.9663647 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 378.3211432292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000119 0.000000 0.000173 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) = -0.412289309305E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002461286 -0.000055443 0.001270228 2 6 0.010073364 -0.001547842 0.005667242 3 6 0.010073965 0.001547973 0.005667765 4 6 0.002461532 0.000055466 0.001270511 5 1 0.000065667 0.000072664 -0.000679112 6 1 -0.000520411 -0.000004997 0.000542481 7 1 0.000065683 -0.000072593 -0.000679106 8 1 -0.000520396 0.000004902 0.000542538 9 6 -0.009090218 0.000098782 -0.006827423 10 1 -0.000535459 -0.000006290 -0.000341894 11 6 -0.009090373 -0.000098595 -0.006827603 12 1 -0.000535426 0.000006300 -0.000341865 13 1 0.001519700 0.000216682 0.000895262 14 1 0.001519637 -0.000216664 0.000895213 15 6 0.000980567 0.000213652 0.000012604 16 6 0.000980416 -0.000213697 0.000012441 17 8 -0.003712586 0.000190170 -0.000829056 18 8 -0.003712930 -0.000190355 -0.000829589 19 6 -0.002065332 -0.000000095 0.000628597 20 1 -0.000223352 -0.000000027 0.000203521 21 1 -0.000020196 0.000000012 0.000027251 22 1 -0.000087574 0.000032759 -0.000140007 23 1 -0.000087565 -0.000032763 -0.000140001 ------------------------------------------------------------------- Cartesian Forces: Max 0.010073965 RMS 0.002926376 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 = 0.000000128 at pt 69 Maximum DWI gradient std dev = 0.002802212 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 3.34840 # 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 0.748137 -0.771438 1.462320 2 6 0 1.332487 -1.411857 0.237809 3 6 0 1.332421 1.411861 0.237901 4 6 0 0.748110 0.771334 1.462375 5 1 0 -0.280652 -1.154569 1.627110 6 1 0 1.341581 -1.130532 2.331888 7 1 0 -0.280689 1.154417 1.627210 8 1 0 1.341556 1.130386 2.331959 9 6 0 -0.805925 -0.672912 -1.133789 10 1 0 -0.326829 -1.450378 -1.687883 11 6 0 -0.805942 0.672980 -1.133745 12 1 0 -0.326872 1.450494 -1.687794 13 1 0 1.187390 2.489214 0.172161 14 1 0 1.187510 -2.489212 0.171998 15 6 0 2.049277 0.729922 -0.673223 16 6 0 2.049312 -0.729824 -0.673270 17 8 0 -1.709523 -1.166740 -0.175367 18 8 0 -1.709546 1.166723 -0.175284 19 6 0 -2.372454 -0.000035 0.391650 20 1 0 -3.418622 -0.000034 0.056924 21 1 0 -2.212658 -0.000071 1.476451 22 1 0 2.572375 -1.224586 -1.487386 23 1 0 2.572314 1.224762 -1.487309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500343 0.000000 3 C 2.570483 2.823718 0.000000 4 C 1.542771 2.570482 1.500343 0.000000 5 H 1.110113 2.144429 3.334436 2.189655 0.000000 6 H 1.112327 2.112911 3.293725 2.173787 1.768878 7 H 2.189655 3.334446 2.144430 1.110113 2.308985 8 H 2.173788 3.293713 2.112909 1.112328 2.889531 9 C 3.027309 2.645775 3.286386 3.352751 2.851398 10 H 3.397101 2.542263 3.828076 4.001952 3.328486 11 C 3.352768 3.286424 2.645742 3.027307 3.352340 12 H 4.001980 3.828116 2.542252 3.397118 4.216287 13 H 3.534021 3.904320 1.089057 2.192882 4.189174 14 H 2.192882 1.089057 3.904320 3.534021 2.460514 15 C 2.916778 2.435361 1.345017 2.501106 3.777752 16 C 2.501107 1.345017 2.435360 2.916776 3.301650 17 O 2.979660 3.079711 4.009164 3.532462 2.300162 18 O 3.532481 4.009200 3.079672 2.979654 3.267837 19 C 3.388138 3.967807 3.967768 3.388123 2.689785 20 H 4.464536 4.959738 4.959698 4.464522 3.693953 21 H 3.059658 4.011910 4.011874 3.059642 2.255705 22 H 3.497708 2.132766 3.385994 4.001591 4.224306 23 H 4.001593 3.385995 2.132766 3.497707 4.847704 6 7 8 9 10 6 H 0.000000 7 H 2.889519 0.000000 8 H 2.260918 1.768878 0.000000 9 C 4.102696 3.352331 4.458135 0.000000 10 H 4.363995 4.216269 5.059939 1.068179 0.000000 11 C 4.458152 2.851411 4.102690 1.345892 2.246167 12 H 5.059968 3.328520 4.364004 2.246167 2.900872 13 H 4.217909 2.460510 2.556346 3.959526 4.612267 14 H 2.556340 4.189187 4.217897 2.996299 2.613725 15 C 3.604555 3.301656 3.113255 3.214380 3.380698 16 C 3.113266 3.777761 3.604539 2.892697 2.682290 17 O 3.949288 3.267815 4.568649 1.406744 2.068816 18 O 4.568661 2.300167 3.949280 2.262635 3.324016 19 C 4.340115 2.689767 4.340106 2.287737 3.257688 20 H 5.395648 3.693938 5.395640 2.949025 3.834975 21 H 3.826529 2.255676 3.826521 3.040553 3.958882 22 H 4.013795 4.847715 4.652763 3.441263 2.914887 23 H 4.652782 4.224311 4.013786 3.890840 3.949889 11 12 13 14 15 11 C 0.000000 12 H 1.068179 0.000000 13 H 2.996242 2.613687 0.000000 14 H 3.959580 4.612317 4.978426 0.000000 15 C 2.892679 2.682286 2.133689 3.438003 0.000000 16 C 3.214400 3.380724 3.438003 2.133689 1.459746 17 O 2.262635 3.324015 4.677486 3.203498 4.239547 18 O 1.406744 2.068816 3.203426 4.677542 3.816738 19 C 2.287736 3.257687 4.349370 4.349436 4.606353 20 H 2.949023 3.834970 5.236887 5.236956 5.564519 21 H 3.040554 3.958885 4.411126 4.411186 4.828879 22 H 3.890867 3.949918 4.297044 2.504134 2.180962 23 H 3.441232 2.914863 2.504135 4.297044 1.086816 16 17 18 19 20 16 C 0.000000 17 O 3.816758 0.000000 18 O 4.239563 2.333462 0.000000 19 C 4.606371 1.456772 1.456772 0.000000 20 H 5.564538 2.082350 2.082350 1.098413 0.000000 21 H 4.828894 2.083929 2.083929 1.096507 1.862635 22 H 1.086816 4.478772 5.076891 5.429699 6.306859 23 H 2.180962 5.076869 4.478739 5.429672 6.306829 21 22 23 21 H 0.000000 22 H 5.760235 0.000000 23 H 5.760212 2.449348 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): 1.8102554 1.0182085 0.9610902 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 377.8371164051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000139 0.000000 0.000173 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) = -0.430826607051E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002430645 -0.000041935 0.001247915 2 6 0.009112952 -0.001191745 0.005090418 3 6 0.009113467 0.001191846 0.005090852 4 6 0.002430872 0.000041956 0.001248163 5 1 0.000091565 0.000066491 -0.000603252 6 1 -0.000450486 -0.000009063 0.000475875 7 1 0.000091581 -0.000066424 -0.000603243 8 1 -0.000450468 0.000008979 0.000475923 9 6 -0.008163013 0.000069652 -0.005959024 10 1 -0.000526007 -0.000003273 -0.000340693 11 6 -0.008163106 -0.000069497 -0.005959136 12 1 -0.000525976 0.000003282 -0.000340665 13 1 0.001397860 0.000164512 0.000819763 14 1 0.001397800 -0.000164497 0.000819719 15 6 0.000973618 0.000162392 0.000022386 16 6 0.000973474 -0.000162430 0.000022233 17 8 -0.003713809 0.000177369 -0.001024939 18 8 -0.003714149 -0.000177512 -0.001025425 19 6 -0.001964551 -0.000000085 0.000542826 20 1 -0.000216789 -0.000000026 0.000207544 21 1 -0.000000302 0.000000011 0.000018027 22 1 -0.000062594 0.000023029 -0.000112640 23 1 -0.000062583 -0.000023032 -0.000112631 ------------------------------------------------------------------- Cartesian Forces: Max 0.009113467 RMS 0.002647649 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 = 0.000000167 at pt 68 Maximum DWI gradient std dev = 0.003082993 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 3.60601 # 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 0.752360 -0.771453 1.464432 2 6 0 1.347608 -1.413663 0.246252 3 6 0 1.347543 1.413667 0.246345 4 6 0 0.752333 0.771349 1.464488 5 1 0 -0.279301 -1.153475 1.615478 6 1 0 1.333417 -1.130995 2.341860 7 1 0 -0.279337 1.153325 1.615578 8 1 0 1.333393 1.130847 2.341932 9 6 0 -0.819421 -0.672775 -1.143525 10 1 0 -0.337452 -1.450422 -1.694751 11 6 0 -0.819438 0.672843 -1.143480 12 1 0 -0.337495 1.450539 -1.694661 13 1 0 1.214985 2.493093 0.188331 14 1 0 1.215104 -2.493092 0.188166 15 6 0 2.051011 0.730137 -0.673213 16 6 0 2.051046 -0.730039 -0.673260 17 8 0 -1.714396 -1.166531 -0.176810 18 8 0 -1.714420 1.166515 -0.176728 19 6 0 -2.375803 -0.000035 0.392533 20 1 0 -3.423109 -0.000034 0.061259 21 1 0 -2.212465 -0.000071 1.476781 22 1 0 2.571344 -1.224216 -1.489591 23 1 0 2.571282 1.224392 -1.489514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500239 0.000000 3 C 2.571523 2.827330 0.000000 4 C 1.542802 2.571523 1.500240 0.000000 5 H 1.110441 2.142268 3.333372 2.189067 0.000000 6 H 1.112105 2.114634 3.296466 2.174017 1.768897 7 H 2.189067 3.333382 2.142269 1.110440 2.306800 8 H 2.174018 3.296454 2.114633 1.112105 2.889056 9 C 3.046584 2.678883 3.313716 3.370109 2.852175 10 H 3.410151 2.570656 3.848386 4.013065 3.324030 11 C 3.370126 3.313752 2.678851 3.046583 3.352468 12 H 4.013092 3.848424 2.570645 3.410168 4.212042 13 H 3.535495 3.909436 1.089081 2.192493 4.191313 14 H 2.192493 1.089081 3.909436 3.535495 2.462729 15 C 2.917327 2.436405 1.344496 2.501605 3.770471 16 C 2.501605 1.344495 2.436405 2.917325 3.293651 17 O 2.989088 3.100956 4.026407 3.540338 2.296077 18 O 3.540357 4.026443 3.100918 2.989083 3.264035 19 C 3.395505 3.985415 3.985377 3.395490 2.687255 20 H 4.471970 4.979187 4.979149 4.471957 3.691822 21 H 3.063555 4.023253 4.023218 3.063539 2.255372 22 H 3.498564 2.132268 3.386679 4.002207 4.215760 23 H 4.002209 3.386679 2.132269 3.498564 4.839530 6 7 8 9 10 6 H 0.000000 7 H 2.889044 0.000000 8 H 2.261842 1.768896 0.000000 9 C 4.122207 3.352459 4.476167 0.000000 10 H 4.380419 4.212025 5.074395 1.068120 0.000000 11 C 4.476183 2.852188 4.122202 1.345618 2.245989 12 H 5.074423 3.324064 4.380429 2.245989 2.900961 13 H 4.217313 2.462725 2.551026 3.991913 4.637604 14 H 2.551020 4.191326 4.217301 3.037474 2.653859 15 C 3.615165 3.293657 3.125163 3.229356 3.391628 16 C 3.125173 3.770481 3.615149 2.909298 2.695797 17 O 3.954002 3.264014 4.572858 1.406880 2.068988 18 O 4.572871 2.296083 3.953996 2.262455 3.323972 19 C 4.340191 2.687238 4.340182 2.287876 3.258106 20 H 5.394882 3.691808 5.394874 2.946739 3.835163 21 H 3.821077 2.255343 3.821070 3.042877 3.959521 22 H 4.027551 4.839541 4.664698 3.452700 2.924783 23 H 4.664717 4.215765 4.027542 3.900746 3.956954 11 12 13 14 15 11 C 0.000000 12 H 1.068120 0.000000 13 H 3.037418 2.653822 0.000000 14 H 3.991966 4.637653 4.986185 0.000000 15 C 2.909281 2.695793 2.132888 3.439465 0.000000 16 C 3.229376 3.391653 3.439465 2.132887 1.460176 17 O 2.262455 3.323972 4.701857 3.236501 4.245240 18 O 1.406881 2.068988 3.236432 4.701912 3.823008 19 C 2.287876 3.258105 4.376202 4.376266 4.611469 20 H 2.946738 3.835158 5.267233 5.267300 5.571229 21 H 3.042878 3.959524 4.429829 4.429888 4.830415 22 H 3.900773 3.956982 4.298083 2.502858 2.180990 23 H 3.452670 2.924758 2.502860 4.298082 1.086884 16 17 18 19 20 16 C 0.000000 17 O 3.823028 0.000000 18 O 4.245255 2.333046 0.000000 19 C 4.611487 1.456820 1.456820 0.000000 20 H 5.571247 2.082568 2.082569 1.098450 0.000000 21 H 4.830430 2.084002 2.084002 1.096481 1.862621 22 H 1.086884 4.482665 5.080056 5.432796 6.311673 23 H 2.180990 5.080033 4.482632 5.432768 6.311643 21 22 23 21 H 0.000000 22 H 5.760444 0.000000 23 H 5.760421 2.448608 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): 1.8045805 1.0109530 0.9556844 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 377.3488413774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000161 0.000000 0.000175 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447577823639E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002390271 -0.000032308 0.001211128 2 6 0.008213116 -0.000902187 0.004548100 3 6 0.008213558 0.000902266 0.004548459 4 6 0.002390479 0.000032326 0.001211344 5 1 0.000113436 0.000060158 -0.000529121 6 1 -0.000381798 -0.000010864 0.000414096 7 1 0.000113451 -0.000060095 -0.000529109 8 1 -0.000381777 0.000010791 0.000414136 9 6 -0.007303865 0.000049280 -0.005173050 10 1 -0.000505381 -0.000001358 -0.000328408 11 6 -0.007303913 -0.000049154 -0.005173113 12 1 -0.000505352 0.000001365 -0.000328382 13 1 0.001270839 0.000118785 0.000741094 14 1 0.001270782 -0.000118772 0.000741056 15 6 0.000972134 0.000125411 0.000047808 16 6 0.000971995 -0.000125442 0.000047666 17 8 -0.003698142 0.000154816 -0.001183011 18 8 -0.003698471 -0.000154924 -0.001183446 19 6 -0.001863769 -0.000000076 0.000464362 20 1 -0.000209121 -0.000000025 0.000209713 21 1 0.000017147 0.000000010 0.000009332 22 1 -0.000042815 0.000015951 -0.000090333 23 1 -0.000042802 -0.000015953 -0.000090322 ------------------------------------------------------------------- Cartesian Forces: Max 0.008213558 RMS 0.002391837 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= -0.0000018810 Current lowest Hessian eigenvalue = 0.0000033606 Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003368581 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 3.86362 # 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 0.756962 -0.771455 1.466697 2 6 0 1.362700 -1.415164 0.254609 3 6 0 1.362636 1.415169 0.254703 4 6 0 0.756936 0.771351 1.466753 5 1 0 -0.277328 -1.152401 1.604229 6 1 0 1.325883 -1.131520 2.351545 7 1 0 -0.277364 1.152252 1.604329 8 1 0 1.325859 1.131371 2.351618 9 6 0 -0.832802 -0.672665 -1.152885 10 1 0 -0.348687 -1.450419 -1.701995 11 6 0 -0.832819 0.672733 -1.152841 12 1 0 -0.348729 1.450536 -1.701904 13 1 0 1.242674 2.496483 0.204463 14 1 0 1.242792 -2.496481 0.204298 15 6 0 2.052943 0.730308 -0.673145 16 6 0 2.052977 -0.730211 -0.673192 17 8 0 -1.719767 -1.166336 -0.178616 18 8 0 -1.719791 1.166319 -0.178535 19 6 0 -2.379326 -0.000035 0.393369 20 1 0 -3.427920 -0.000035 0.066094 21 1 0 -2.211879 -0.000071 1.476974 22 1 0 2.570610 -1.223940 -1.491562 23 1 0 2.570548 1.224116 -1.491484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500146 0.000000 3 C 2.572372 2.830333 0.000000 4 C 1.542807 2.572371 1.500146 0.000000 5 H 1.110761 2.140143 3.332134 2.188475 0.000000 6 H 1.111878 2.116353 3.299049 2.174276 1.768955 7 H 2.188475 3.332144 2.140144 1.110761 2.304652 8 H 2.174277 3.299037 2.116352 1.111879 2.888670 9 C 3.065831 2.711564 3.340704 3.387470 2.853134 10 H 3.424041 2.599690 3.868964 4.024876 3.320394 11 C 3.387487 3.340739 2.711533 3.065831 3.352778 12 H 4.024901 3.869001 2.599679 3.424058 4.208431 13 H 3.536745 3.913809 1.089107 2.192121 4.193340 14 H 2.192121 1.089107 3.913809 3.536746 2.465181 15 C 2.917839 2.437256 1.344046 2.502095 3.763135 16 C 2.502095 1.344045 2.437255 2.917837 3.285607 17 O 2.999529 3.122692 4.043902 3.549075 2.293330 18 O 3.549094 4.043937 3.122656 2.999525 3.261198 19 C 3.403443 4.003074 4.003037 3.403429 2.685614 20 H 4.479957 4.998817 4.998780 4.479944 3.690533 21 H 3.067435 4.034140 4.034105 3.067419 2.255337 22 H 3.499336 2.131835 3.387261 4.002777 4.207111 23 H 4.002778 3.387261 2.131836 3.499336 4.831322 6 7 8 9 10 6 H 0.000000 7 H 2.888658 0.000000 8 H 2.262891 1.768955 0.000000 9 C 4.141437 3.352769 4.493986 0.000000 10 H 4.397393 4.208415 5.089353 1.068078 0.000000 11 C 4.494001 2.853148 4.141434 1.345398 2.245825 12 H 5.089380 3.320428 4.397403 2.245825 2.900955 13 H 4.216549 2.465177 2.545726 4.024114 4.663158 14 H 2.545720 4.193353 4.216538 3.078367 2.694625 15 C 3.625434 3.285613 3.136669 3.244381 3.403224 16 C 3.136678 3.763144 3.625419 2.925943 2.710190 17 O 3.959661 3.261177 4.577924 1.406989 2.069117 18 O 4.577937 2.293338 3.959657 2.262293 3.323879 19 C 4.340885 2.685597 4.340877 2.288027 3.258474 20 H 5.394644 3.690519 5.394637 2.944992 3.835547 21 H 3.815863 2.255308 3.815856 3.044732 3.959903 22 H 4.040712 4.831333 4.676208 3.464364 2.935621 23 H 4.676226 4.207116 4.040704 3.910911 3.964768 11 12 13 14 15 11 C 0.000000 12 H 1.068078 0.000000 13 H 3.078313 2.694588 0.000000 14 H 4.024165 4.663205 4.992963 0.000000 15 C 2.925927 2.710185 2.132159 3.440700 0.000000 16 C 3.244401 3.403248 3.440700 2.132159 1.460519 17 O 2.262293 3.323879 4.726421 3.269964 4.251490 18 O 1.406989 2.069117 3.269897 4.726475 3.829918 19 C 2.288027 3.258474 4.403086 4.403149 4.616910 20 H 2.944990 3.835543 5.297753 5.297819 5.578506 21 H 3.044733 3.959905 4.448146 4.448203 4.831684 22 H 3.910937 3.964796 4.299007 2.501679 2.181026 23 H 3.464334 2.935596 2.501681 4.299006 1.086941 16 17 18 19 20 16 C 0.000000 17 O 3.829937 0.000000 18 O 4.251505 2.332656 0.000000 19 C 4.616928 1.456861 1.456861 0.000000 20 H 5.578524 2.082769 2.082769 1.098480 0.000000 21 H 4.831699 2.084065 2.084064 1.096465 1.862615 22 H 1.086941 4.487146 5.083790 5.436246 6.317166 23 H 2.181026 5.083768 4.487114 5.436219 6.317137 21 22 23 21 H 0.000000 22 H 5.760404 0.000000 23 H 5.760381 2.448056 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): 1.7991887 1.0035464 0.9501322 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 376.8559171884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000185 0.000000 0.000178 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462669436106E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002341535 -0.000025810 0.001163475 2 6 0.007371981 -0.000671220 0.004039824 3 6 0.007372358 0.000671279 0.004040117 4 6 0.002341727 0.000025827 0.001163661 5 1 0.000131015 0.000054092 -0.000458121 6 1 -0.000315928 -0.000011288 0.000357709 7 1 0.000131029 -0.000054036 -0.000458108 8 1 -0.000315907 0.000011225 0.000357742 9 6 -0.006513662 0.000034951 -0.004468351 10 1 -0.000477184 -0.000000151 -0.000308675 11 6 -0.006513678 -0.000034850 -0.004468380 12 1 -0.000477160 0.000000158 -0.000308655 13 1 0.001142975 0.000080232 0.000661858 14 1 0.001142925 -0.000080223 0.000661827 15 6 0.000976530 0.000098662 0.000084748 16 6 0.000976399 -0.000098686 0.000084618 17 8 -0.003663953 0.000127610 -0.001303247 18 8 -0.003664257 -0.000127690 -0.001303627 19 6 -0.001765021 -0.000000068 0.000393722 20 1 -0.000200489 -0.000000023 0.000209938 21 1 0.000031682 0.000000009 0.000001243 22 1 -0.000026465 0.000010955 -0.000071664 23 1 -0.000026452 -0.000010956 -0.000071653 ------------------------------------------------------------------- Cartesian Forces: Max 0.007372358 RMS 0.002158104 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003641369 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 4.12123 # 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 0.761972 -0.771448 1.469108 2 6 0 1.377739 -1.416393 0.262852 3 6 0 1.377676 1.416398 0.262947 4 6 0 0.761946 0.771344 1.469164 5 1 0 -0.274703 -1.151345 1.593464 6 1 0 1.319102 -1.132088 2.360911 7 1 0 -0.274739 1.151198 1.593564 8 1 0 1.319079 1.131937 2.360985 9 6 0 -0.846064 -0.672575 -1.161865 10 1 0 -0.360410 -1.450380 -1.709485 11 6 0 -0.846081 0.672644 -1.161821 12 1 0 -0.360451 1.450498 -1.709395 13 1 0 1.270245 2.499384 0.220412 14 1 0 1.270361 -2.499381 0.220246 15 6 0 2.055111 0.730445 -0.672985 16 6 0 2.055145 -0.730347 -0.673032 17 8 0 -1.725672 -1.166164 -0.180793 18 8 0 -1.725697 1.166147 -0.180712 19 6 0 -2.383037 -0.000035 0.394155 20 1 0 -3.433069 -0.000035 0.071449 21 1 0 -2.210891 -0.000071 1.477017 22 1 0 2.570182 -1.223737 -1.493305 23 1 0 2.570121 1.223913 -1.493228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500059 0.000000 3 C 2.573050 2.832791 0.000000 4 C 1.542793 2.573050 1.500059 0.000000 5 H 1.111072 2.138070 3.330756 2.187882 0.000000 6 H 1.111651 2.118046 3.301464 2.174555 1.769057 7 H 2.187882 3.330766 2.138071 1.111072 2.302543 8 H 2.174555 3.301453 2.118045 1.111651 2.888358 9 C 3.085057 2.743791 3.367331 3.404838 2.854385 10 H 3.438626 2.629151 3.889710 4.037271 3.317566 11 C 3.404854 3.367365 2.743761 3.085057 3.353357 12 H 4.037296 3.889746 2.629140 3.438643 4.205450 13 H 3.537786 3.917482 1.089132 2.191773 4.195230 14 H 2.191773 1.089132 3.917482 3.537786 2.467824 15 C 2.918297 2.437937 1.343659 2.502549 3.755790 16 C 2.502549 1.343659 2.437936 2.918295 3.277566 17 O 3.011038 3.144933 4.061686 3.558728 2.292055 18 O 3.558746 4.061721 3.144897 3.011035 3.259425 19 C 3.411991 4.020789 4.020753 3.411977 2.684944 20 H 4.488529 5.018623 5.018587 4.488517 3.690164 21 H 3.071319 4.044556 4.044522 3.071303 2.255618 22 H 3.500012 2.131461 3.387743 4.003285 4.198423 23 H 4.003287 3.387743 2.131461 3.500012 4.823126 6 7 8 9 10 6 H 0.000000 7 H 2.888346 0.000000 8 H 2.264025 1.769056 0.000000 9 C 4.160415 3.353350 4.511606 0.000000 10 H 4.414771 4.205435 5.104682 1.068049 0.000000 11 C 4.511621 2.854399 4.160412 1.345220 2.245673 12 H 5.104707 3.317599 4.414781 2.245673 2.900878 13 H 4.215651 2.467819 2.540541 4.055956 4.688729 14 H 2.540535 4.195243 4.215639 3.118767 2.735632 15 C 3.635281 3.277572 3.147684 3.259491 3.415417 16 C 3.147693 3.755800 3.635266 2.942670 2.725361 17 O 3.966368 3.259404 4.583930 1.407069 2.069208 18 O 4.583943 2.292064 3.966365 2.262148 3.323759 19 C 4.342292 2.684928 4.342285 2.288186 3.258807 20 H 5.395026 3.690152 5.395020 2.943801 3.836204 21 H 3.810981 2.255590 3.810975 3.046099 3.959985 22 H 4.053219 4.823137 4.687218 3.476258 2.947282 23 H 4.687235 4.198429 4.053211 3.921325 3.973238 11 12 13 14 15 11 C 0.000000 12 H 1.068049 0.000000 13 H 3.118715 2.735596 0.000000 14 H 4.056006 4.688775 4.998765 0.000000 15 C 2.942654 2.725355 2.131506 3.441725 0.000000 16 C 3.259511 3.415441 3.441725 2.131506 1.460791 17 O 2.262148 3.323758 4.751076 3.303713 4.258368 18 O 1.407070 2.069208 3.303648 4.751129 3.837535 19 C 2.288186 3.258806 4.429870 4.429931 4.622720 20 H 2.943800 3.836199 5.328268 5.328332 5.586403 21 H 3.046099 3.959987 4.465942 4.465999 4.832694 22 H 3.921351 3.973265 4.299801 2.500612 2.181066 23 H 3.476228 2.947257 2.500613 4.299801 1.086989 16 17 18 19 20 16 C 0.000000 17 O 3.837554 0.000000 18 O 4.258384 2.332310 0.000000 19 C 4.622737 1.456897 1.456897 0.000000 20 H 5.586421 2.082950 2.082951 1.098502 0.000000 21 H 4.832709 2.084117 2.084117 1.096460 1.862617 22 H 1.086989 4.492257 5.088125 5.440067 6.323363 23 H 2.181066 5.088103 4.492225 5.440040 6.323333 21 22 23 21 H 0.000000 22 H 5.760107 0.000000 23 H 5.760084 2.447650 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): 1.7940812 0.9959885 0.9444190 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 376.3578598572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000211 0.000000 0.000182 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.476229209734E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002284341 -0.000021602 0.001107652 2 6 0.006587741 -0.000490449 0.003565273 3 6 0.006588062 0.000490495 0.003565513 4 6 0.002284513 0.000021617 0.001107814 5 1 0.000144228 0.000048474 -0.000391183 6 1 -0.000254018 -0.000010933 0.000306904 7 1 0.000144242 -0.000048422 -0.000391170 8 1 -0.000253996 0.000010878 0.000306933 9 6 -0.005791788 0.000024840 -0.003841647 10 1 -0.000444184 0.000000583 -0.000284243 11 6 -0.005791794 -0.000024761 -0.003841661 12 1 -0.000444161 -0.000000578 -0.000284224 13 1 0.001017511 0.000048994 0.000584097 14 1 0.001017465 -0.000048987 0.000584071 15 6 0.000986756 0.000079131 0.000128900 16 6 0.000986636 -0.000079151 0.000128787 17 8 -0.003609624 0.000099639 -0.001386479 18 8 -0.003609901 -0.000099694 -0.001386808 19 6 -0.001669632 -0.000000061 0.000330792 20 1 -0.000190988 -0.000000022 0.000208112 21 1 0.000043010 0.000000009 -0.000006204 22 1 -0.000012217 0.000007535 -0.000055619 23 1 -0.000012203 -0.000007536 -0.000055607 ------------------------------------------------------------------- Cartesian Forces: Max 0.006588062 RMS 0.001945244 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 = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003884505 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 4.37883 # 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 0.767413 -0.771436 1.471661 2 6 0 1.392692 -1.417383 0.270949 3 6 0 1.392629 1.417387 0.271045 4 6 0 0.767388 0.771331 1.471717 5 1 0 -0.271406 -1.150306 1.583285 6 1 0 1.313195 -1.132681 2.369931 7 1 0 -0.271441 1.150160 1.583386 8 1 0 1.313172 1.132529 2.370005 9 6 0 -0.859203 -0.672503 -1.170462 10 1 0 -0.372508 -1.450317 -1.717108 11 6 0 -0.859220 0.672572 -1.170418 12 1 0 -0.372549 1.450435 -1.717016 13 1 0 1.297491 2.501814 0.236034 14 1 0 1.297606 -2.501811 0.235867 15 6 0 2.057561 0.730553 -0.672698 16 6 0 2.057595 -0.730455 -0.672746 17 8 0 -1.732141 -1.166019 -0.183341 18 8 0 -1.732166 1.166002 -0.183260 19 6 0 -2.386951 -0.000035 0.394888 20 1 0 -3.438566 -0.000036 0.077330 21 1 0 -2.209507 -0.000071 1.476900 22 1 0 2.570093 -1.223588 -1.494815 23 1 0 2.570033 1.223764 -1.494737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499977 0.000000 3 C 2.573581 2.834770 0.000000 4 C 1.542767 2.573581 1.499977 0.000000 5 H 1.111372 2.136066 3.329270 2.187288 0.000000 6 H 1.111425 2.119693 3.303708 2.174847 1.769204 7 H 2.187288 3.329280 2.136067 1.111371 2.300466 8 H 2.174847 3.303696 2.119692 1.111425 2.888106 9 C 3.104268 2.775526 3.393572 3.422216 2.856033 10 H 3.453772 2.658832 3.910523 4.050147 3.315542 11 C 3.422232 3.393605 2.775498 3.104268 3.354294 12 H 4.050171 3.910557 2.658822 3.453789 4.203102 13 H 3.538632 3.920508 1.089155 2.191459 4.196963 14 H 2.191459 1.089155 3.920508 3.538633 2.470607 15 C 2.918686 2.438473 1.343327 2.502944 3.748490 16 C 2.502945 1.343327 2.438472 2.918685 3.269587 17 O 3.023656 3.167672 4.079785 3.569340 2.292370 18 O 3.569359 4.079819 3.167638 3.023654 3.258801 19 C 3.421185 4.038556 4.038521 3.421172 2.685319 20 H 4.497718 5.038593 5.038557 4.497707 3.690789 21 H 3.075237 4.054495 4.054462 3.075222 2.256235 22 H 3.500582 2.131139 3.388131 4.003719 4.189771 23 H 4.003720 3.388131 2.131139 3.500582 4.814997 6 7 8 9 10 6 H 0.000000 7 H 2.888094 0.000000 8 H 2.265210 1.769204 0.000000 9 C 4.179170 3.354287 4.529047 0.000000 10 H 4.432423 4.203088 5.120264 1.068030 0.000000 11 C 4.529061 2.856048 4.179168 1.345075 2.245533 12 H 5.120289 3.315576 4.432433 2.245533 2.900752 13 H 4.214655 2.470602 2.535551 4.087278 4.714128 14 H 2.535545 4.196976 4.214643 3.158474 2.776515 15 C 3.644629 3.269593 3.158124 3.274728 3.428152 16 C 3.158133 3.748500 3.644614 2.959525 2.741222 17 O 3.974214 3.258781 4.590951 1.407120 2.069267 18 O 4.590964 2.292380 3.974213 2.262019 3.323625 19 C 4.344509 2.685304 4.344503 2.288351 3.259114 20 H 5.396122 3.690777 5.396117 2.943180 3.837191 21 H 3.806539 2.256207 3.806533 3.046968 3.959731 22 H 4.065011 4.815009 4.697656 3.488405 2.959683 23 H 4.697673 4.189777 4.065004 3.932002 3.982299 11 12 13 14 15 11 C 0.000000 12 H 1.068030 0.000000 13 H 3.158423 2.776479 0.000000 14 H 4.087327 4.714172 5.003625 0.000000 15 C 2.959510 2.741216 2.130931 3.442557 0.000000 16 C 3.274747 3.428175 3.442557 2.130930 1.461008 17 O 2.262019 3.323625 4.775724 3.337580 4.265946 18 O 1.407120 2.069267 3.337517 4.775777 3.845932 19 C 2.288350 3.259113 4.456411 4.456471 4.628951 20 H 2.943179 3.837187 5.358608 5.358670 5.594972 21 H 3.046969 3.959733 4.483103 4.483159 4.833473 22 H 3.932028 3.982325 4.300462 2.499667 2.181108 23 H 3.488376 2.959658 2.499668 4.300461 1.087029 16 17 18 19 20 16 C 0.000000 17 O 3.845950 0.000000 18 O 4.265962 2.332021 0.000000 19 C 4.628968 1.456930 1.456929 0.000000 20 H 5.594990 2.083111 2.083112 1.098516 0.000000 21 H 4.833488 2.084158 2.084158 1.096465 1.862628 22 H 1.087029 4.498054 5.093108 5.444295 6.330300 23 H 2.181108 5.093085 4.498024 5.444268 6.330271 21 22 23 21 H 0.000000 22 H 5.759572 0.000000 23 H 5.759549 2.447352 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): 1.7892598 0.9882796 0.9385322 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 375.8541848351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488383206608E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002217830 -0.000018905 0.001045655 2 6 0.005858923 -0.000351624 0.003124365 3 6 0.005859200 0.000351660 0.003124562 4 6 0.002217984 0.000018918 0.001045794 5 1 0.000153147 0.000043312 -0.000328941 6 1 -0.000196904 -0.000010163 0.000261645 7 1 0.000153161 -0.000043266 -0.000328928 8 1 -0.000196882 0.000010117 0.000261669 9 6 -0.005136392 0.000017671 -0.003288178 10 1 -0.000408509 0.000000991 -0.000257191 11 6 -0.005136388 -0.000017610 -0.003288181 12 1 -0.000408489 -0.000000986 -0.000257174 13 1 0.000896804 0.000024780 0.000509354 14 1 0.000896763 -0.000024775 0.000509331 15 6 0.001002267 0.000064581 0.000176082 16 6 0.001002157 -0.000064596 0.000175981 17 8 -0.003533980 0.000073563 -0.001434324 18 8 -0.003534228 -0.000073603 -0.001434606 19 6 -0.001578393 -0.000000055 0.000275022 20 1 -0.000180723 -0.000000019 0.000204145 21 1 0.000050983 0.000000008 -0.000013005 22 1 0.000000827 0.000005262 -0.000041544 23 1 0.000000841 -0.000005262 -0.000041533 ------------------------------------------------------------------- Cartesian Forces: Max 0.005859200 RMS 0.001751827 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 = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004081152 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 4.63643 # 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 0.773303 -0.771420 1.474346 2 6 0 1.407519 -1.418166 0.278862 3 6 0 1.407456 1.418170 0.278957 4 6 0 0.773279 0.771316 1.474403 5 1 0 -0.267424 -1.149281 1.573792 6 1 0 1.308275 -1.133287 2.378577 7 1 0 -0.267459 1.149136 1.573894 8 1 0 1.308253 1.133134 2.378652 9 6 0 -0.872216 -0.672443 -1.178672 10 1 0 -0.384879 -1.450238 -1.724753 11 6 0 -0.872233 0.672513 -1.178628 12 1 0 -0.384919 1.450355 -1.724662 13 1 0 1.324211 2.503801 0.251188 14 1 0 1.324325 -2.503799 0.251020 15 6 0 2.060348 0.730639 -0.672251 16 6 0 2.060382 -0.730541 -0.672299 17 8 0 -1.739195 -1.165906 -0.186255 18 8 0 -1.739220 1.165889 -0.186175 19 6 0 -2.391087 -0.000036 0.395566 20 1 0 -3.444419 -0.000037 0.083733 21 1 0 -2.207753 -0.000070 1.476611 22 1 0 2.570399 -1.223478 -1.496071 23 1 0 2.570338 1.223654 -1.495993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499898 0.000000 3 C 2.573988 2.836336 0.000000 4 C 1.542736 2.573987 1.499898 0.000000 5 H 1.111657 2.134146 3.327706 2.186694 0.000000 6 H 1.111205 2.121275 3.305779 2.175147 1.769396 7 H 2.186694 3.327716 2.134147 1.111657 2.298416 8 H 2.175147 3.305768 2.121274 1.111205 2.887901 9 C 3.123466 2.806724 3.419394 3.439608 2.858183 10 H 3.469354 2.688530 3.931296 4.063402 3.314329 11 C 3.439623 3.419427 2.806696 3.123467 3.355673 12 H 4.063424 3.931329 2.688519 3.469370 4.201394 13 H 3.539307 3.922949 1.089172 2.191184 4.198523 14 H 2.191184 1.089172 3.922950 3.539307 2.473482 15 C 2.918997 2.438886 1.343043 2.503263 3.741301 16 C 2.503264 1.343043 2.438885 2.918996 3.261740 17 O 3.037410 3.190889 4.098206 3.580941 2.294374 18 O 3.580960 4.098239 3.190857 3.037410 3.259398 19 C 3.431059 4.056367 4.056333 3.431047 2.686805 20 H 4.507551 5.058702 5.058668 4.507541 3.692470 21 H 3.079234 4.063962 4.063929 3.079219 2.257211 22 H 3.501041 2.130863 3.388431 4.004068 4.181244 23 H 4.004069 3.388432 2.130863 3.501040 4.807005 6 7 8 9 10 6 H 0.000000 7 H 2.887889 0.000000 8 H 2.266420 1.769396 0.000000 9 C 4.197731 3.355667 4.546329 0.000000 10 H 4.450230 4.201381 5.135995 1.068020 0.000000 11 C 4.546343 2.858198 4.197730 1.344956 2.245403 12 H 5.136018 3.314362 4.450241 2.245403 2.900593 13 H 4.213603 2.473476 2.530828 4.117927 4.739173 14 H 2.530822 4.198535 4.213591 3.197292 2.816922 15 C 3.653407 3.261747 3.167911 3.290142 3.441383 16 C 3.167919 3.741311 3.653393 2.976561 2.757703 17 O 3.983277 3.259379 4.599051 1.407143 2.069298 18 O 4.599064 2.294385 3.983278 2.261905 3.323490 19 C 4.347628 2.686791 4.347622 2.288520 3.259403 20 H 5.398024 3.692459 5.398020 2.943132 3.838553 21 H 3.802654 2.257184 3.802648 3.047339 3.959115 22 H 4.076026 4.807017 4.707452 3.500854 2.972773 23 H 4.707469 4.181250 4.076018 3.942976 3.991909 11 12 13 14 15 11 C 0.000000 12 H 1.068020 0.000000 13 H 3.197242 2.816888 0.000000 14 H 4.117975 4.739216 5.007600 0.000000 15 C 2.976546 2.757697 2.130432 3.443217 0.000000 16 C 3.290161 3.441405 3.443217 2.130432 1.461180 17 O 2.261905 3.323489 4.800267 3.371397 4.274295 18 O 1.407143 2.069298 3.371336 4.800319 3.855182 19 C 2.288520 3.259402 4.482575 4.482634 4.635665 20 H 2.943131 3.838550 5.388607 5.388667 5.604272 21 H 3.047339 3.959116 4.499534 4.499589 4.834070 22 H 3.943002 3.991935 4.300989 2.498849 2.181148 23 H 3.500825 2.972748 2.498850 4.300989 1.087062 16 17 18 19 20 16 C 0.000000 17 O 3.855200 0.000000 18 O 4.274312 2.331796 0.000000 19 C 4.635682 1.456960 1.456960 0.000000 20 H 5.604289 2.083251 2.083251 1.098521 0.000000 21 H 4.834085 2.084189 2.084188 1.096481 1.862647 22 H 1.087062 4.504612 5.098796 5.448985 6.338030 23 H 2.181148 5.098773 4.504582 5.448958 6.338001 21 22 23 21 H 0.000000 22 H 5.758845 0.000000 23 H 5.758822 2.447132 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): 1.7847266 0.9804222 0.9324614 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 375.3444790476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000266 0.000000 0.000193 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.499253616670E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002140985 -0.000017058 0.000978953 2 6 0.005184362 -0.000247018 0.002717137 3 6 0.005184604 0.000247048 0.002717299 4 6 0.002141124 0.000017071 0.000979074 5 1 0.000157970 0.000038535 -0.000271841 6 1 -0.000145199 -0.000009202 0.000221733 7 1 0.000157981 -0.000038494 -0.000271829 8 1 -0.000145179 0.000009162 0.000221753 9 6 -0.004544599 0.000012581 -0.002802246 10 1 -0.000371802 0.000001175 -0.000229111 11 6 -0.004544593 -0.000012535 -0.002802248 12 1 -0.000371786 -0.000001171 -0.000229097 13 1 0.000782569 0.000007011 0.000438804 14 1 0.000782532 -0.000007008 0.000438785 15 6 0.001022014 0.000053349 0.000222495 16 6 0.001021918 -0.000053361 0.000222408 17 8 -0.003436548 0.000050948 -0.001449069 18 8 -0.003436766 -0.000050974 -0.001449303 19 6 -0.001491727 -0.000000048 0.000225587 20 1 -0.000169808 -0.000000018 0.000197977 21 1 0.000055588 0.000000007 -0.000019147 22 1 0.000013174 0.000003782 -0.000029062 23 1 0.000013187 -0.000003782 -0.000029052 ------------------------------------------------------------------- Cartesian Forces: Max 0.005184604 RMS 0.001576305 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 = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004214643 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 4.89403 # 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 0.779653 -0.771404 1.477154 2 6 0 1.422172 -1.418774 0.286547 3 6 0 1.422111 1.418779 0.286643 4 6 0 0.779629 0.771300 1.477211 5 1 0 -0.262760 -1.148267 1.565083 6 1 0 1.304445 -1.133893 2.386823 7 1 0 -0.262794 1.148124 1.565185 8 1 0 1.304424 1.133738 2.386899 9 6 0 -0.885102 -0.672394 -1.186494 10 1 0 -0.397429 -1.450148 -1.732325 11 6 0 -0.885119 0.672464 -1.186450 12 1 0 -0.397468 1.450265 -1.732232 13 1 0 1.350207 2.505385 0.265738 14 1 0 1.350320 -2.505382 0.265570 15 6 0 2.063530 0.730707 -0.671613 16 6 0 2.063564 -0.730609 -0.671661 17 8 0 -1.746849 -1.165826 -0.189520 18 8 0 -1.746874 1.165809 -0.189441 19 6 0 -2.395464 -0.000036 0.396183 20 1 0 -3.450632 -0.000037 0.090631 21 1 0 -2.205673 -0.000070 1.476139 22 1 0 2.571172 -1.223395 -1.497046 23 1 0 2.571113 1.223571 -1.496968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499821 0.000000 3 C 2.574290 2.837553 0.000000 4 C 1.542704 2.574290 1.499821 0.000000 5 H 1.111927 2.132328 3.326097 2.186100 0.000000 6 H 1.110992 2.122776 3.307678 2.175451 1.769631 7 H 2.186100 3.326107 2.132329 1.111927 2.296391 8 H 2.175451 3.307667 2.122775 1.110992 2.887732 9 C 3.142648 2.837331 3.444760 3.457009 2.860934 10 H 3.485250 2.718046 3.951923 4.076937 3.313935 11 C 3.457023 3.444792 2.837305 3.142650 3.357577 12 H 4.076959 3.951955 2.718035 3.485266 4.200334 13 H 3.539831 3.924874 1.089183 2.190953 4.199896 14 H 2.190953 1.089183 3.924874 3.539831 2.476392 15 C 2.919225 2.439196 1.342801 2.503496 3.734297 16 C 2.503496 1.342801 2.439196 2.919224 3.254111 17 O 3.052308 3.214547 4.116942 3.593541 2.298143 18 O 3.593560 4.116976 3.214516 3.052308 3.261272 19 C 3.441639 4.074210 4.074176 3.441627 2.689459 20 H 4.518049 5.078919 5.078886 4.518039 3.695264 21 H 3.083364 4.072973 4.072941 3.083349 2.258579 22 H 3.501386 2.130629 3.388654 4.004328 4.172943 23 H 4.004329 3.388654 2.130629 3.501386 4.799229 6 7 8 9 10 6 H 0.000000 7 H 2.887720 0.000000 8 H 2.267631 1.769631 0.000000 9 C 4.216124 3.357572 4.563472 0.000000 10 H 4.468084 4.200322 5.151774 1.068015 0.000000 11 C 4.563485 2.860950 4.216123 1.344858 2.245284 12 H 5.151796 3.313968 4.468095 2.245284 2.900413 13 H 4.212533 2.476387 2.526427 4.147754 4.763688 14 H 2.526421 4.199909 4.212521 3.235034 2.856524 15 C 3.661554 3.254118 3.176975 3.305788 3.455077 16 C 3.176984 3.734308 3.661540 2.993839 2.774748 17 O 3.993615 3.261253 4.608274 1.407139 2.069304 18 O 4.608287 2.298155 3.993617 2.261804 3.323360 19 C 4.351736 2.689445 4.351731 2.288695 3.259680 20 H 5.400823 3.695253 5.400820 2.943647 3.840318 21 H 3.799451 2.258552 3.799445 3.047219 3.958120 22 H 4.086203 4.799242 4.716541 3.513670 2.986531 23 H 4.716558 4.172949 4.086196 3.954301 4.002050 11 12 13 14 15 11 C 0.000000 12 H 1.068015 0.000000 13 H 3.234986 2.856489 0.000000 14 H 4.147801 4.763730 5.010767 0.000000 15 C 2.993824 2.774742 2.130009 3.443727 0.000000 16 C 3.305806 3.455099 3.443727 2.130009 1.461316 17 O 2.261804 3.323360 4.824604 3.404992 4.283484 18 O 1.407139 2.069304 3.404932 4.824654 3.865357 19 C 2.288695 3.259679 4.508237 4.508294 4.642930 20 H 2.943646 3.840315 5.418105 5.418164 5.614356 21 H 3.047220 3.958121 4.515159 4.515213 4.834560 22 H 3.954327 4.002075 4.301391 2.498157 2.181183 23 H 3.513642 2.986505 2.498158 4.301391 1.087091 16 17 18 19 20 16 C 0.000000 17 O 3.865374 0.000000 18 O 4.283501 2.331635 0.000000 19 C 4.642947 1.456989 1.456989 0.000000 20 H 5.614373 2.083369 2.083370 1.098518 0.000000 21 H 4.834575 2.084209 2.084209 1.096506 1.862675 22 H 1.087091 4.512011 5.105258 5.454210 6.346610 23 H 2.181183 5.105235 4.511982 5.454183 6.346582 21 22 23 21 H 0.000000 22 H 5.758004 0.000000 23 H 5.757981 2.446966 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): 1.7804855 0.9724209 0.9261992 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 374.8284643489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000295 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.508957254962E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002053093 -0.000015555 0.000908647 2 6 0.004563174 -0.000169745 0.002343671 3 6 0.004563382 0.000169768 0.002343805 4 6 0.002053217 0.000015569 0.000908749 5 1 0.000158994 0.000034052 -0.000220220 6 1 -0.000099356 -0.000008177 0.000186863 7 1 0.000159005 -0.000034017 -0.000220209 8 1 -0.000099337 0.000008145 0.000186880 9 6 -0.004012781 0.000008934 -0.002377632 10 1 -0.000335325 0.000001209 -0.000201208 11 6 -0.004012776 -0.000008898 -0.002377627 12 1 -0.000335312 -0.000001205 -0.000201197 13 1 0.000676043 -0.000005078 0.000373312 14 1 0.000676010 0.000005080 0.000373297 15 6 0.001044404 0.000044245 0.000264942 16 6 0.001044317 -0.000044254 0.000264867 17 8 -0.003317671 0.000032516 -0.001433663 18 8 -0.003317855 -0.000032535 -0.001433863 19 6 -0.001409840 -0.000000044 0.000181559 20 1 -0.000158397 -0.000000015 0.000189606 21 1 0.000056929 0.000000006 -0.000024605 22 1 0.000025034 0.000002828 -0.000017990 23 1 0.000025046 -0.000002829 -0.000017982 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563382 RMS 0.001417104 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 = 0.000000159 at pt 34 Maximum DWI gradient std dev = 0.004270155 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25759 NET REACTION COORDINATE UP TO THIS POINT = 5.15162 # 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 0.786461 -0.771390 1.480068 2 6 0 1.436602 -1.419237 0.293960 3 6 0 1.436541 1.419242 0.294056 4 6 0 0.786437 0.771286 1.480126 5 1 0 -0.257427 -1.147267 1.557242 6 1 0 1.301788 -1.134487 2.394646 7 1 0 -0.257461 1.147125 1.557345 8 1 0 1.301768 1.134332 2.394722 9 6 0 -0.897860 -0.672354 -1.193925 10 1 0 -0.410073 -1.450053 -1.739732 11 6 0 -0.897877 0.672424 -1.193881 12 1 0 -0.410112 1.450171 -1.739639 13 1 0 1.375290 2.506609 0.279557 14 1 0 1.375401 -2.506606 0.279389 15 6 0 2.067173 0.730761 -0.670756 16 6 0 2.067206 -0.730664 -0.670804 17 8 0 -1.755105 -1.165776 -0.193114 18 8 0 -1.755131 1.165759 -0.193035 19 6 0 -2.400105 -0.000036 0.396732 20 1 0 -3.457206 -0.000038 0.097976 21 1 0 -2.203338 -0.000070 1.475474 22 1 0 2.572505 -1.223329 -1.497710 23 1 0 2.572445 1.223505 -1.497631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499748 0.000000 3 C 2.574509 2.838479 0.000000 4 C 1.542676 2.574509 1.499748 0.000000 5 H 1.112179 2.130630 3.324475 2.185508 0.000000 6 H 1.110790 2.124180 3.309406 2.175754 1.769904 7 H 2.185507 3.324485 2.130631 1.112178 2.294392 8 H 2.175754 3.309395 2.124179 1.110790 2.887586 9 C 3.161801 2.867290 3.469624 3.474407 2.864371 10 H 3.501341 2.747191 3.972295 4.090656 3.314365 11 C 3.474420 3.469655 2.867264 3.161803 3.360079 12 H 4.090676 3.972326 2.747180 3.501356 4.199931 13 H 3.540229 3.926351 1.089188 2.190767 4.201078 14 H 2.190767 1.089188 3.926351 3.540229 2.479282 15 C 2.919371 2.439424 1.342596 2.503641 3.727564 16 C 2.503641 1.342596 2.439423 2.919370 3.246794 17 O 3.068328 3.238592 4.135971 3.607129 2.303721 18 O 3.607147 4.136004 3.238562 3.068329 3.264457 19 C 3.452942 4.092068 4.092035 3.452931 2.693324 20 H 4.529224 5.099206 5.099173 4.529215 3.699214 21 H 3.087694 4.081565 4.081533 3.087680 2.260380 22 H 3.501623 2.130431 3.388808 4.004502 4.164977 23 H 4.004502 3.388808 2.130431 3.501623 4.791763 6 7 8 9 10 6 H 0.000000 7 H 2.887574 0.000000 8 H 2.268819 1.769903 0.000000 9 C 4.234367 3.360075 4.580487 0.000000 10 H 4.485881 4.199921 5.167509 1.068015 0.000000 11 C 4.580500 2.864388 4.234368 1.344778 2.245176 12 H 5.167530 3.314399 4.485892 2.245176 2.900224 13 H 4.211483 2.479277 2.522394 4.176622 4.787507 14 H 2.522388 4.201090 4.211471 3.271521 2.895007 15 C 3.669013 3.246801 3.185258 3.321726 3.469209 16 C 3.185266 3.727575 3.668999 3.011424 2.792318 17 O 4.005256 3.264438 4.618643 1.407110 2.069288 18 O 4.618656 2.303734 4.005260 2.261715 3.323241 19 C 4.356909 2.693311 4.356904 2.288874 3.259947 20 H 5.404599 3.699204 5.404597 2.944702 3.842491 21 H 3.797063 2.260353 3.797058 3.046626 3.956741 22 H 4.095491 4.791776 4.724867 3.526938 3.000957 23 H 4.724883 4.164983 4.095484 3.966048 4.012722 11 12 13 14 15 11 C 0.000000 12 H 1.068015 0.000000 13 H 3.271474 2.894974 0.000000 14 H 4.176667 4.787548 5.013215 0.000000 15 C 3.011409 2.792311 2.129656 3.444106 0.000000 16 C 3.321744 3.469229 3.444106 2.129655 1.461425 17 O 2.261715 3.323241 4.848629 3.438190 4.293577 18 O 1.407110 2.069288 3.438133 4.848679 3.876526 19 C 2.288874 3.259947 4.533278 4.533334 4.650825 20 H 2.944701 3.842489 5.446950 5.447008 5.625281 21 H 3.046627 3.956742 4.529926 4.529980 4.835047 22 H 3.966073 4.012746 4.301679 2.497586 2.181211 23 H 3.526910 3.000932 2.497587 4.301679 1.087115 16 17 18 19 20 16 C 0.000000 17 O 3.876542 0.000000 18 O 4.293594 2.331536 0.000000 19 C 4.650841 1.457016 1.457016 0.000000 20 H 5.625297 2.083465 2.083466 1.098507 0.000000 21 H 4.835062 2.084219 2.084219 1.096541 1.862710 22 H 1.087115 4.520342 5.112568 5.460056 6.356105 23 H 2.181211 5.112546 4.520313 5.460030 6.356077 21 22 23 21 H 0.000000 22 H 5.757157 0.000000 23 H 5.757135 2.446834 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): 1.7765414 0.9642833 0.9197422 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 374.3060578766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000325 0.000000 0.000208 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517604591893E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.19D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001953996 -0.000014087 0.000835562 2 6 0.003994687 -0.000113871 0.002004009 3 6 0.003994867 0.000113889 0.002004119 4 6 0.001954107 0.000014101 0.000835651 5 1 0.000156630 0.000029793 -0.000174334 6 1 -0.000059675 -0.000007159 0.000156653 7 1 0.000156640 -0.000029762 -0.000174323 8 1 -0.000059658 0.000007133 0.000156667 9 6 -0.003536749 0.000006309 -0.002008010 10 1 -0.000300020 0.000001143 -0.000174361 11 6 -0.003536744 -0.000006285 -0.002008010 12 1 -0.000300010 -0.000001141 -0.000174353 13 1 0.000578111 -0.000012373 0.000313491 14 1 0.000578082 0.000012374 0.000313478 15 6 0.001067326 0.000036475 0.000300957 16 6 0.001067251 -0.000036481 0.000300894 17 8 -0.003178601 0.000018367 -0.001391623 18 8 -0.003178759 -0.000018379 -0.001391785 19 6 -0.001332805 -0.000000037 0.000142049 20 1 -0.000146694 -0.000000014 0.000179106 21 1 0.000055216 0.000000005 -0.000029324 22 1 0.000036397 0.000002201 -0.000008260 23 1 0.000036407 -0.000002201 -0.000008252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994867 RMS 0.001272707 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 = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004237969 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25759 NET REACTION COORDINATE UP TO THIS POINT = 5.40921 # 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 0.793711 -0.771378 1.483069 2 6 0 1.450758 -1.419581 0.301056 3 6 0 1.450697 1.419586 0.301152 4 6 0 0.793688 0.771274 1.483127 5 1 0 -0.251456 -1.146284 1.550341 6 1 0 1.300365 -1.135060 2.402021 7 1 0 -0.251490 1.146143 1.550444 8 1 0 1.300345 1.134903 2.402098 9 6 0 -0.910488 -0.672321 -1.200960 10 1 0 -0.422735 -1.449958 -1.746894 11 6 0 -0.910505 0.672391 -1.200916 12 1 0 -0.422774 1.450076 -1.746801 13 1 0 1.399285 2.507524 0.292529 14 1 0 1.399396 -2.507521 0.292360 15 6 0 2.071342 0.730804 -0.669659 16 6 0 2.071375 -0.730706 -0.669708 17 8 0 -1.763956 -1.165755 -0.197002 18 8 0 -1.763983 1.165738 -0.196924 19 6 0 -2.405036 -0.000036 0.397205 20 1 0 -3.464138 -0.000038 0.105694 21 1 0 -2.200843 -0.000070 1.474609 22 1 0 2.574495 -1.223274 -1.498028 23 1 0 2.574436 1.223450 -1.497949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499678 0.000000 3 C 2.574661 2.839167 0.000000 4 C 1.542652 2.574661 1.499678 0.000000 5 H 1.112410 2.129070 3.322873 2.184919 0.000000 6 H 1.110601 2.125471 3.310962 2.176051 1.770207 7 H 2.184919 3.322884 2.129070 1.112409 2.292427 8 H 2.176052 3.310951 2.125470 1.110602 2.887454 9 C 3.180900 2.896538 3.493940 3.491777 2.868558 10 H 3.517509 2.775787 3.992308 4.104460 3.315616 11 C 3.491790 3.493970 2.896513 3.180902 3.363234 12 H 4.104479 3.992338 2.775777 3.517525 4.200188 13 H 3.540523 3.927452 1.089186 2.190624 4.202065 14 H 2.190624 1.089186 3.927452 3.540523 2.482095 15 C 2.919440 2.439584 1.342422 2.503703 3.721190 16 C 2.503703 1.342422 2.439583 2.919439 3.239887 17 O 3.085423 3.262955 4.155255 3.621665 2.311113 18 O 3.621684 4.155287 3.262926 3.085425 3.268963 19 C 3.464975 4.109926 4.109894 3.464964 2.698428 20 H 4.541080 5.119518 5.119486 4.541071 3.704350 21 H 3.092304 4.089795 4.089764 3.092290 2.262665 22 H 3.501762 2.130264 3.388905 4.004595 4.157461 23 H 4.004595 3.388906 2.130264 3.501762 4.784702 6 7 8 9 10 6 H 0.000000 7 H 2.887443 0.000000 8 H 2.269964 1.770207 0.000000 9 C 4.252467 3.363230 4.597377 0.000000 10 H 4.503524 4.200179 5.183112 1.068019 0.000000 11 C 4.597389 2.868576 4.252468 1.344711 2.245078 12 H 5.183132 3.315650 4.503536 2.245078 2.900033 13 H 4.210482 2.482089 2.518761 4.204400 4.810475 14 H 2.518755 4.202078 4.210470 3.306589 2.932091 15 C 3.675742 3.239894 3.192715 3.338016 3.483759 16 C 3.192723 3.721201 3.675728 3.029381 2.810381 17 O 4.018199 3.268944 4.630150 1.407060 2.069253 18 O 4.630163 2.311128 4.018205 2.261637 3.323134 19 C 4.363205 2.698416 4.363202 2.289055 3.260207 20 H 5.409425 3.704341 5.409423 2.946258 3.845059 21 H 3.795623 2.262638 3.795618 3.045588 3.954987 22 H 4.103849 4.784716 4.732382 3.540749 3.016075 23 H 4.732398 4.157467 4.103841 3.978297 4.023943 11 12 13 14 15 11 C 0.000000 12 H 1.068019 0.000000 13 H 3.306543 2.932058 0.000000 14 H 4.204444 4.810514 5.015045 0.000000 15 C 3.029366 2.810374 2.129367 3.444378 0.000000 16 C 3.338034 3.483779 3.444378 2.129366 1.461510 17 O 2.261637 3.323133 4.872239 3.470822 4.304632 18 O 1.407060 2.069253 3.470766 4.872288 3.888748 19 C 2.289055 3.260206 4.557595 4.557650 4.659430 20 H 2.946257 3.845057 5.475003 5.475059 5.637095 21 H 3.045589 3.954988 4.543816 4.543869 4.835662 22 H 3.978322 4.023967 4.301868 2.497125 2.181233 23 H 3.540721 3.016049 2.497126 4.301868 1.087137 16 17 18 19 20 16 C 0.000000 17 O 3.888764 0.000000 18 O 4.304648 2.331493 0.000000 19 C 4.659446 1.457041 1.457040 0.000000 20 H 5.637112 2.083540 2.083540 1.098488 0.000000 21 H 4.835677 2.084221 2.084221 1.096583 1.862751 22 H 1.087137 4.529694 5.120804 5.466621 6.366578 23 H 2.181233 5.120782 4.529666 5.466595 6.366551 21 22 23 21 H 0.000000 22 H 5.756444 0.000000 23 H 5.756421 2.446724 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): 1.7729010 0.9560205 0.9130914 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 373.7774241284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000355 0.000000 0.000216 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525299186600E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=1.00D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.81D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001844234 -0.000012490 0.000760401 2 6 0.003478344 -0.000074469 0.001698022 3 6 0.003478499 0.000074484 0.001698113 4 6 0.001844333 0.000012504 0.000760477 5 1 0.000151374 0.000025728 -0.000134363 6 1 -0.000026323 -0.000006187 0.000130665 7 1 0.000151382 -0.000025700 -0.000134353 8 1 -0.000026307 0.000006165 0.000130677 9 6 -0.003112015 0.000004401 -0.001687218 10 1 -0.000266562 0.000001021 -0.000149183 11 6 -0.003112013 -0.000004384 -0.001687220 12 1 -0.000266555 -0.000001019 -0.000149178 13 1 0.000489376 -0.000015826 0.000259742 14 1 0.000489351 0.000015826 0.000259731 15 6 0.001088303 0.000029558 0.000328872 16 6 0.001088239 -0.000029561 0.000328820 17 8 -0.003021460 0.000008200 -0.001326925 18 8 -0.003021591 -0.000008209 -0.001327055 19 6 -0.001260630 -0.000000032 0.000106264 20 1 -0.000134959 -0.000000014 0.000166638 21 1 0.000050762 0.000000006 -0.000033223 22 1 0.000047104 0.000001764 0.000000145 23 1 0.000047113 -0.000001764 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478499 RMS 0.001141709 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 = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004117781 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 5.66679 # 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 0.801377 -0.771369 1.486129 2 6 0 1.464591 -1.419831 0.307791 3 6 0 1.464531 1.419836 0.307888 4 6 0 0.801354 0.771265 1.486187 5 1 0 -0.244892 -1.145325 1.544423 6 1 0 1.300203 -1.135602 2.408929 7 1 0 -0.244925 1.145185 1.544527 8 1 0 1.300184 1.135443 2.409006 9 6 0 -0.922983 -0.672294 -1.207593 10 1 0 -0.435350 -1.449864 -1.753740 11 6 0 -0.923000 0.672363 -1.207549 12 1 0 -0.435388 1.449982 -1.753646 13 1 0 1.422044 2.508181 0.304556 14 1 0 1.422153 -2.508178 0.304385 15 6 0 2.076103 0.730838 -0.668309 16 6 0 2.076136 -0.730740 -0.668358 17 8 0 -1.773380 -1.165758 -0.201143 18 8 0 -1.773408 1.165741 -0.201064 19 6 0 -2.410283 -0.000036 0.397589 20 1 0 -3.471422 -0.000039 0.113685 21 1 0 -2.198310 -0.000069 1.473538 22 1 0 2.577247 -1.223226 -1.497968 23 1 0 2.577189 1.223402 -1.497889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499612 0.000000 3 C 2.574763 2.839666 0.000000 4 C 1.542634 2.574762 1.499612 0.000000 5 H 1.112618 2.127662 3.321324 2.184339 0.000000 6 H 1.110430 2.126638 3.312346 2.176338 1.770532 7 H 2.184339 3.321335 2.127662 1.112618 2.290510 8 H 2.176338 3.312335 2.126637 1.110430 2.887329 9 C 3.199901 2.925015 3.517657 3.509081 2.873527 10 H 3.533638 2.803674 4.011862 4.118249 3.317664 11 C 3.509093 3.517687 2.924991 3.199904 3.367071 12 H 4.118268 4.011891 2.803664 3.533653 4.201092 13 H 3.540733 3.928244 1.089180 2.190522 4.202863 14 H 2.190522 1.089180 3.928244 3.540733 2.484774 15 C 2.919444 2.439691 1.342274 2.503692 3.715264 16 C 2.503692 1.342274 2.439691 2.919444 3.233489 17 O 3.103514 3.287556 4.174743 3.637086 2.320279 18 O 3.637105 4.174776 3.287529 3.103518 3.274769 19 C 3.477734 4.127775 4.127744 3.477723 2.704780 20 H 4.553609 5.139816 5.139785 4.553601 3.710686 21 H 3.097286 4.097747 4.097716 3.097272 2.265497 22 H 3.501817 2.130123 3.388957 4.004619 4.150504 23 H 4.004620 3.388957 2.130123 3.501817 4.778145 6 7 8 9 10 6 H 0.000000 7 H 2.887317 0.000000 8 H 2.271045 1.770532 0.000000 9 C 4.270415 3.367069 4.614128 0.000000 10 H 4.520920 4.201084 5.198495 1.068026 0.000000 11 C 4.614139 2.873546 4.270417 1.344657 2.244990 12 H 5.198515 3.317698 4.520932 2.244990 2.899847 13 H 4.209559 2.484768 2.515546 4.230977 4.832455 14 H 2.515540 4.202875 4.209547 3.340092 2.967528 15 C 3.681713 3.233496 3.199317 3.354717 3.498717 16 C 3.199325 3.715276 3.681700 3.047771 2.828914 17 O 4.032406 3.274752 4.642759 1.406991 2.069203 18 O 4.642771 2.320295 4.032413 2.261569 3.323039 19 C 4.370664 2.704769 4.370661 2.289235 3.260456 20 H 5.415353 3.710678 5.415353 2.948260 3.847986 21 H 3.795258 2.265471 3.795254 3.044143 3.952879 22 H 4.111249 4.778159 4.739057 3.555202 3.031918 23 H 4.739073 4.150510 4.111242 3.991132 4.035741 11 12 13 14 15 11 C 0.000000 12 H 1.068026 0.000000 13 H 3.340047 2.967496 0.000000 14 H 4.231020 4.832493 5.016359 0.000000 15 C 3.047757 2.828907 2.129134 3.444562 0.000000 16 C 3.354734 3.498736 3.444562 2.129134 1.461577 17 O 2.261569 3.323039 4.895335 3.502725 4.316694 18 O 1.406991 2.069203 3.502671 4.895383 3.902076 19 C 2.289235 3.260456 4.581107 4.581160 4.668830 20 H 2.948260 3.847985 5.502146 5.502200 5.649844 21 H 3.044143 3.952880 4.556841 4.556893 4.836563 22 H 3.991157 4.035764 4.301975 2.496762 2.181248 23 H 3.555174 3.031893 2.496763 4.301975 1.087156 16 17 18 19 20 16 C 0.000000 17 O 3.902090 0.000000 18 O 4.316710 2.331500 0.000000 19 C 4.668846 1.457063 1.457063 0.000000 20 H 5.649860 2.083594 2.083594 1.098461 0.000000 21 H 4.836578 2.084215 2.084214 1.096631 1.862798 22 H 1.087156 4.540157 5.130041 5.474010 6.378088 23 H 2.181248 5.130019 4.540129 5.473985 6.378062 21 22 23 21 H 0.000000 22 H 5.756032 0.000000 23 H 5.756010 2.446628 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): 1.7695729 0.9476473 0.9062521 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 373.2430162700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000383 0.000000 0.000223 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532137392628E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001725033 -0.000010752 0.000683829 2 6 0.003013567 -0.000047504 0.001425332 3 6 0.003013700 0.000047517 0.001425408 4 6 0.001725122 0.000010766 0.000683894 5 1 0.000143787 0.000021858 -0.000100396 6 1 0.000000689 -0.000005278 0.000108431 7 1 0.000143795 -0.000021835 -0.000100387 8 1 0.000000703 0.000005261 0.000108441 9 6 -0.002734004 0.000003004 -0.001409469 10 1 -0.000235393 0.000000867 -0.000126050 11 6 -0.002734002 -0.000002996 -0.001409473 12 1 -0.000235388 -0.000000866 -0.000126046 13 1 0.000410201 -0.000016402 0.000212258 14 1 0.000410179 0.000016402 0.000212249 15 6 0.001104717 0.000023265 0.000347822 16 6 0.001104662 -0.000023267 0.000347779 17 8 -0.002849134 0.000001478 -0.001243902 18 8 -0.002849246 -0.000001483 -0.001244010 19 6 -0.001193286 -0.000000028 0.000073589 20 1 -0.000123487 -0.000000010 0.000152455 21 1 0.000043963 0.000000003 -0.000036198 22 1 0.000056908 0.000001438 0.000007220 23 1 0.000056916 -0.000001438 0.000007226 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013700 RMS 0.001022853 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003921780 at pt 47 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 5.92437 # 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 0.809413 -0.771363 1.489212 2 6 0 1.478062 -1.420007 0.314128 3 6 0 1.478003 1.420012 0.314226 4 6 0 0.809391 0.771259 1.489270 5 1 0 -0.237795 -1.144398 1.539498 6 1 0 1.301292 -1.136102 2.415352 7 1 0 -0.237827 1.144260 1.539602 8 1 0 1.301274 1.135943 2.415430 9 6 0 -0.935341 -0.672271 -1.213812 10 1 0 -0.447860 -1.449775 -1.760206 11 6 0 -0.935358 0.672341 -1.213768 12 1 0 -0.447898 1.449893 -1.760112 13 1 0 1.443448 2.508633 0.315561 14 1 0 1.443557 -2.508629 0.315390 15 6 0 2.081515 0.730864 -0.666698 16 6 0 2.081548 -0.730766 -0.666747 17 8 0 -1.783346 -1.165781 -0.205483 18 8 0 -1.783374 1.165764 -0.205405 19 6 0 -2.415879 -0.000036 0.397868 20 1 0 -3.479054 -0.000040 0.121819 21 1 0 -2.195889 -0.000069 1.472260 22 1 0 2.580863 -1.223183 -1.497504 23 1 0 2.580805 1.223358 -1.497424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499550 0.000000 3 C 2.574826 2.840020 0.000000 4 C 1.542623 2.574826 1.499551 0.000000 5 H 1.112802 2.126419 3.319858 2.183773 0.000000 6 H 1.110277 2.127673 3.313560 2.176608 1.770868 7 H 2.183773 3.319869 2.126420 1.112802 2.288658 8 H 2.176608 3.313549 2.127672 1.110277 2.887203 9 C 3.218746 2.952664 3.540731 3.526262 2.879270 10 H 3.549605 2.830710 4.030868 4.131921 3.320456 11 C 3.526274 3.540760 2.952641 3.218749 3.371589 12 H 4.131939 4.030896 2.830700 3.549620 4.202609 13 H 3.540880 3.928793 1.089170 2.190454 4.203479 14 H 2.190454 1.089170 3.928793 3.540880 2.487270 15 C 2.919397 2.439759 1.342149 2.503624 3.709867 16 C 2.503624 1.342149 2.439758 2.919396 3.227687 17 O 3.122492 3.312312 4.194380 3.653300 2.331125 18 O 3.653318 4.194412 3.312285 3.122496 3.281821 19 C 3.491201 4.145613 4.145582 3.491192 2.712367 20 H 4.566799 5.160067 5.160037 4.566791 3.718216 21 H 3.102744 4.105534 4.105503 3.102731 2.268952 22 H 3.501806 2.130005 3.388974 4.004589 4.144203 23 H 4.004590 3.388974 2.130005 3.501806 4.772177 6 7 8 9 10 6 H 0.000000 7 H 2.887191 0.000000 8 H 2.272045 1.770868 0.000000 9 C 4.288181 3.371587 4.630711 0.000000 10 H 4.537973 4.202602 5.213572 1.068034 0.000000 11 C 4.630721 2.879289 4.288184 1.344613 2.244911 12 H 5.213591 3.320491 4.537986 2.244911 2.899668 13 H 4.208732 2.487264 2.512756 4.256263 4.853334 14 H 2.512749 4.203492 4.208719 3.371917 3.001121 15 C 3.686915 3.227694 3.205055 3.371875 3.514069 16 C 3.205063 3.709879 3.686902 3.066646 2.847899 17 O 4.047795 3.281804 4.656393 1.406909 2.069140 18 O 4.656405 2.331143 4.047803 2.261508 3.322958 19 C 4.379297 2.712357 4.379295 2.289412 3.260694 20 H 5.422419 3.718209 5.422420 2.950641 3.851219 21 H 3.796085 2.268927 3.796082 3.042338 3.950455 22 H 4.117685 4.772192 4.744879 3.570389 3.048527 23 H 4.744895 4.144210 4.117677 4.004639 4.048149 11 12 13 14 15 11 C 0.000000 12 H 1.068034 0.000000 13 H 3.371874 3.001089 0.000000 14 H 4.256305 4.853371 5.017262 0.000000 15 C 3.066632 2.847892 2.128949 3.444678 0.000000 16 C 3.371892 3.514088 3.444678 2.128949 1.461630 17 O 2.261508 3.322958 4.917826 3.533759 4.329796 18 O 1.406909 2.069140 3.533707 4.917873 3.916541 19 C 2.289411 3.260694 4.603759 4.603812 4.679110 20 H 2.950640 3.851218 5.528291 5.528344 5.663559 21 H 3.042338 3.950455 4.569061 4.569112 4.837932 22 H 4.004663 4.048171 4.302019 2.496482 2.181257 23 H 3.570362 3.048502 2.496483 4.302019 1.087174 16 17 18 19 20 16 C 0.000000 17 O 3.916555 0.000000 18 O 4.329813 2.331545 0.000000 19 C 4.679125 1.457083 1.457083 0.000000 20 H 5.663575 2.083628 2.083628 1.098428 0.000000 21 H 4.837947 2.084202 2.084201 1.096683 1.862848 22 H 1.087174 4.551806 5.140345 5.482331 6.390687 23 H 2.181258 5.140323 4.551778 5.482306 6.390660 21 22 23 21 H 0.000000 22 H 5.756115 0.000000 23 H 5.756093 2.446541 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): 1.7665675 0.9391824 0.8992345 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 372.7035989527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000410 0.000000 0.000229 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) = -0.538208229325E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001598227 -0.000008939 0.000606533 2 6 0.002599506 -0.000029732 0.001185209 3 6 0.002599620 0.000029743 0.001185273 4 6 0.001598306 0.000008954 0.000606590 5 1 0.000134462 0.000018240 -0.000072394 6 1 0.000021513 -0.000004433 0.000089475 7 1 0.000134470 -0.000018220 -0.000072385 8 1 0.000021526 0.000004418 0.000089484 9 6 -0.002398221 0.000001964 -0.001169443 10 1 -0.000206761 0.000000705 -0.000105151 11 6 -0.002398229 -0.000001960 -0.001169452 12 1 -0.000206756 -0.000000704 -0.000105147 13 1 0.000340723 -0.000015036 0.000171069 14 1 0.000340705 0.000015036 0.000171061 15 6 0.001114096 0.000017571 0.000357637 16 6 0.001114051 -0.000017572 0.000357603 17 8 -0.002665126 -0.000002455 -0.001147095 18 8 -0.002665215 0.000002448 -0.001147180 19 6 -0.001130700 -0.000000023 0.000043588 20 1 -0.000112589 -0.000000009 0.000136888 21 1 0.000035291 0.000000003 -0.000038138 22 1 0.000065547 0.000001165 0.000012985 23 1 0.000065553 -0.000001164 0.000012990 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665215 RMS 0.000915037 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003676179 at pt 47 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 6.18195 # 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 0.817765 -0.771360 1.492275 2 6 0 1.491142 -1.420130 0.320035 3 6 0 1.491083 1.420135 0.320133 4 6 0 0.817743 0.771256 1.492334 5 1 0 -0.230239 -1.143513 1.535534 6 1 0 1.303574 -1.136555 2.421275 7 1 0 -0.230271 1.143375 1.535639 8 1 0 1.303557 1.136395 2.421354 9 6 0 -0.947554 -0.672253 -1.219606 10 1 0 -0.460213 -1.449692 -1.766236 11 6 0 -0.947571 0.672323 -1.219562 12 1 0 -0.460251 1.449810 -1.766143 13 1 0 1.463428 2.508928 0.325498 14 1 0 1.463535 -2.508924 0.325327 15 6 0 2.087627 0.730884 -0.664828 16 6 0 2.087659 -0.730786 -0.664877 17 8 0 -1.793809 -1.165818 -0.209963 18 8 0 -1.793837 1.165801 -0.209885 19 6 0 -2.421858 -0.000036 0.398025 20 1 0 -3.487029 -0.000040 0.129944 21 1 0 -2.193754 -0.000069 1.470779 22 1 0 2.585434 -1.223144 -1.496615 23 1 0 2.585377 1.223319 -1.496535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499495 0.000000 3 C 2.574864 2.840265 0.000000 4 C 1.542617 2.574864 1.499495 0.000000 5 H 1.112961 2.125349 3.318500 2.183226 0.000000 6 H 1.110144 2.128569 3.314607 2.176857 1.771206 7 H 2.183225 3.318511 2.125350 1.112961 2.286888 8 H 2.176858 3.314595 2.128568 1.110144 2.887072 9 C 3.237356 2.979438 3.563122 3.543248 2.885728 10 H 3.565285 2.856780 4.049247 4.145366 3.323902 11 C 3.543260 3.563150 2.979416 3.237359 3.376741 12 H 4.145384 4.049275 2.856770 3.565301 4.204676 13 H 3.540980 3.929159 1.089157 2.190415 4.203929 14 H 2.190415 1.089157 3.929159 3.540980 2.489543 15 C 2.919312 2.439797 1.342043 2.503514 3.705059 16 C 2.503514 1.342043 2.439797 2.919311 3.222547 17 O 3.142217 3.337136 4.214104 3.670187 2.343504 18 O 3.670206 4.214136 3.337111 3.142223 3.290024 19 C 3.505350 4.163450 4.163420 3.505341 2.721150 20 H 4.580626 5.180249 5.180220 4.580619 3.726915 21 H 3.108794 4.113301 4.113271 3.108781 2.273114 22 H 3.501746 2.129906 3.388967 4.004520 4.138634 23 H 4.004520 3.388967 2.129906 3.501746 4.766868 6 7 8 9 10 6 H 0.000000 7 H 2.887060 0.000000 8 H 2.272949 1.771206 0.000000 9 C 4.305714 3.376741 4.647074 0.000000 10 H 4.554586 4.204670 5.228254 1.068043 0.000000 11 C 4.647084 2.885748 4.305718 1.344577 2.244843 12 H 5.228272 3.323937 4.554599 2.244843 2.899502 13 H 4.208013 2.489537 2.510382 4.280198 4.873030 14 H 2.510376 4.203942 4.208001 3.401989 3.032724 15 C 3.691355 3.222555 3.209941 3.389527 3.529802 16 C 3.209950 3.705072 3.691341 3.086044 2.867311 17 O 4.064241 3.290008 4.670941 1.406817 2.069070 18 O 4.670954 2.343522 4.064251 2.261454 3.322888 19 C 4.389085 2.721141 4.389084 2.289580 3.260917 20 H 5.430631 3.726909 5.430632 2.953319 3.854687 21 H 3.798204 2.273090 3.798201 3.040234 3.947764 22 H 4.123170 4.766883 4.749853 3.586394 3.065940 23 H 4.749870 4.138641 4.123163 4.018891 4.061200 11 12 13 14 15 11 C 0.000000 12 H 1.068043 0.000000 13 H 3.401947 3.032694 0.000000 14 H 4.280239 4.873066 5.017852 0.000000 15 C 3.086030 2.867304 2.128805 3.444742 0.000000 16 C 3.389544 3.529820 3.444742 2.128805 1.461669 17 O 2.261454 3.322888 4.939643 3.563813 4.343953 18 O 1.406817 2.069070 3.563762 4.939689 3.932161 19 C 2.289580 3.260917 4.625539 4.625590 4.690347 20 H 2.953319 3.854685 5.553395 5.553446 5.678266 21 H 3.040234 3.947765 4.580581 4.580631 4.839973 22 H 4.018915 4.061222 4.302017 2.496269 2.181262 23 H 3.586367 3.065915 2.496270 4.302017 1.087191 16 17 18 19 20 16 C 0.000000 17 O 3.932175 0.000000 18 O 4.343970 2.331620 0.000000 19 C 4.690363 1.457101 1.457101 0.000000 20 H 5.678282 2.083644 2.083644 1.098389 0.000000 21 H 4.839988 2.084184 2.084184 1.096738 1.862901 22 H 1.087191 4.564705 5.151771 5.491687 6.404412 23 H 2.181262 5.151749 4.564678 5.491662 6.404386 21 22 23 21 H 0.000000 22 H 5.756908 0.000000 23 H 5.756885 2.446463 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): 1.7638974 0.9306477 0.8920528 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 372.1602453869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000433 0.000000 0.000233 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543593353354E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001466099 -0.000007174 0.000529329 2 6 0.002234893 -0.000018540 0.000976437 3 6 0.002234989 0.000018550 0.000976489 4 6 0.001466172 0.000007188 0.000529379 5 1 0.000123985 0.000014927 -0.000050181 6 1 0.000036468 -0.000003652 0.000073346 7 1 0.000123992 -0.000014909 -0.000050172 8 1 0.000036481 0.000003640 0.000073353 9 6 -0.002100384 0.000001186 -0.000962368 10 1 -0.000180748 0.000000546 -0.000086523 11 6 -0.002100386 -0.000001188 -0.000962372 12 1 -0.000180746 -0.000000546 -0.000086521 13 1 0.000280832 -0.000012573 0.000136001 14 1 0.000280817 0.000012573 0.000135994 15 6 0.001114422 0.000012534 0.000358807 16 6 0.001114384 -0.000012532 0.000358779 17 8 -0.002473359 -0.000004291 -0.001041024 18 8 -0.002473431 0.000004285 -0.001041091 19 6 -0.001072710 -0.000000020 0.000015989 20 1 -0.000102554 -0.000000009 0.000120344 21 1 0.000025262 0.000000004 -0.000038955 22 1 0.000072758 0.000000928 0.000017479 23 1 0.000072763 -0.000000928 0.000017482 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473431 RMS 0.000817310 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 = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003417523 at pt 47 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 6.43953 # 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 0.826362 -0.771360 1.495267 2 6 0 1.503819 -1.420213 0.325491 3 6 0 1.503761 1.420219 0.325590 4 6 0 0.826340 0.771256 1.495326 5 1 0 -0.222313 -1.142678 1.532451 6 1 0 1.306948 -1.136954 2.426691 7 1 0 -0.222344 1.142541 1.532556 8 1 0 1.306931 1.136793 2.426770 9 6 0 -0.959612 -0.672239 -1.224958 10 1 0 -0.472366 -1.449616 -1.771780 11 6 0 -0.959629 0.672309 -1.224913 12 1 0 -0.472404 1.449734 -1.771686 13 1 0 1.481965 2.509109 0.334353 14 1 0 1.482072 -2.509106 0.334181 15 6 0 2.094475 0.730898 -0.662709 16 6 0 2.094507 -0.730801 -0.662758 17 8 0 -1.804717 -1.165865 -0.214518 18 8 0 -1.804745 1.165848 -0.214441 19 6 0 -2.428260 -0.000036 0.398038 20 1 0 -3.495350 -0.000041 0.137884 21 1 0 -2.192104 -0.000069 1.469104 22 1 0 2.591037 -1.223108 -1.495291 23 1 0 2.590979 1.223283 -1.495211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499445 0.000000 3 C 2.574885 2.840432 0.000000 4 C 1.542615 2.574884 1.499445 0.000000 5 H 1.113094 2.124455 3.317270 2.182703 0.000000 6 H 1.110033 2.129327 3.315493 2.177083 1.771535 7 H 2.182703 3.317282 2.124456 1.113093 2.285219 8 H 2.177083 3.315482 2.129326 1.110033 2.886933 9 C 3.255634 3.005304 3.584799 3.559950 2.892788 10 H 3.580548 2.881791 4.066939 4.158473 3.327864 11 C 3.559961 3.584827 3.005282 3.255638 3.382435 12 H 4.158489 4.066966 2.881782 3.580564 4.207192 13 H 3.541047 3.929393 1.089144 2.190397 4.204230 14 H 2.190397 1.089144 3.929393 3.541047 2.491566 15 C 2.919204 2.439815 1.341953 2.503380 3.700881 16 C 2.503380 1.341953 2.439815 2.919204 3.218111 17 O 3.162527 3.361952 4.233861 3.687610 2.357211 18 O 3.687628 4.233892 3.361927 3.162533 3.299244 19 C 3.520144 4.181317 4.181287 3.520136 2.731067 20 H 4.595064 5.200363 5.200335 4.595057 3.736738 21 H 3.115559 4.121226 4.121196 3.115547 2.278079 22 H 3.501656 2.129822 3.388945 4.004427 4.133839 23 H 4.004427 3.388945 2.129822 3.501656 4.762260 6 7 8 9 10 6 H 0.000000 7 H 2.886920 0.000000 8 H 2.273747 1.771535 0.000000 9 C 4.322938 3.382436 4.663146 0.000000 10 H 4.570654 4.207188 5.242445 1.068054 0.000000 11 C 4.663155 2.892809 4.322943 1.344548 2.244783 12 H 5.242463 3.327899 4.570667 2.244783 2.899350 13 H 4.207409 2.491560 2.508406 4.302758 4.891494 14 H 2.508399 4.204243 4.207396 3.430279 3.062257 15 C 3.695059 3.218119 3.214009 3.407693 3.545893 16 C 3.214017 3.700894 3.695046 3.105985 2.887120 17 O 4.081578 3.299229 4.686256 1.406719 2.068995 18 O 4.686268 2.357230 4.081589 2.261406 3.322829 19 C 4.399976 2.731058 4.399976 2.289737 3.261121 20 H 5.439970 3.736733 5.439972 2.956206 3.858305 21 H 3.801689 2.278056 3.801687 3.037897 3.944872 22 H 4.127742 4.762275 4.754011 3.603282 3.084184 23 H 4.754027 4.133846 4.127735 4.033948 4.074919 11 12 13 14 15 11 C 0.000000 12 H 1.068054 0.000000 13 H 3.430237 3.062227 0.000000 14 H 4.302799 4.891529 5.018215 0.000000 15 C 3.105972 2.887113 2.128693 3.444772 0.000000 16 C 3.407709 3.545911 3.444772 2.128693 1.461699 17 O 2.261406 3.322829 4.960744 3.592819 4.359162 18 O 1.406719 2.068995 3.592770 4.960790 3.948930 19 C 2.289737 3.261121 4.646475 4.646526 4.702615 20 H 2.956206 3.858304 5.577464 5.577514 5.693976 21 H 3.037897 3.944872 4.591559 4.591610 4.842902 22 H 4.033972 4.074941 4.301985 2.496110 2.181262 23 H 3.603256 3.084159 2.496110 4.301985 1.087207 16 17 18 19 20 16 C 0.000000 17 O 3.948943 0.000000 18 O 4.359178 2.331713 0.000000 19 C 4.702630 1.457116 1.457116 0.000000 20 H 5.693992 2.083644 2.083644 1.098345 0.000000 21 H 4.842916 2.084162 2.084162 1.096792 1.862954 22 H 1.087207 4.578898 5.164357 5.502176 6.419288 23 H 2.181263 5.164335 4.578872 5.502151 6.419262 21 22 23 21 H 0.000000 22 H 5.758636 0.000000 23 H 5.758614 2.446390 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): 1.7615771 0.9220676 0.8847248 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 371.6143061332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000452 0.000000 0.000234 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548367124674E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001331207 -0.000005573 0.000453121 2 6 0.001917751 -0.000011848 0.000797296 3 6 0.001917832 0.000011858 0.000797338 4 6 0.001331274 0.000005588 0.000453166 5 1 0.000112888 0.000011977 -0.000033418 6 1 0.000046051 -0.000002937 0.000059628 7 1 0.000112894 -0.000011962 -0.000033409 8 1 0.000046063 0.000002927 0.000059634 9 6 -0.001836471 0.000000598 -0.000783960 10 1 -0.000157320 0.000000401 -0.000070095 11 6 -0.001836475 -0.000000603 -0.000783965 12 1 -0.000157317 -0.000000401 -0.000070094 13 1 0.000230177 -0.000009715 0.000106727 14 1 0.000230163 0.000009715 0.000106721 15 6 0.001104394 0.000008281 0.000352283 16 6 0.001104362 -0.000008278 0.000352261 17 8 -0.002277926 -0.000004690 -0.000930042 18 8 -0.002277985 0.000004683 -0.000930099 19 6 -0.001019067 -0.000000017 -0.000009317 20 1 -0.000093619 -0.000000006 0.000103267 21 1 0.000014419 0.000000003 -0.000038605 22 1 0.000078351 0.000000722 0.000020780 23 1 0.000078355 -0.000000721 0.000020783 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277985 RMS 0.000728842 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 = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003181384 at pt 47 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 6.69711 # 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 0.835125 -0.771361 1.498130 2 6 0 1.516101 -1.420271 0.330486 3 6 0 1.516044 1.420276 0.330585 4 6 0 0.835104 0.771257 1.498189 5 1 0 -0.214110 -1.141900 1.530117 6 1 0 1.311259 -1.137298 2.431596 7 1 0 -0.214141 1.141764 1.530223 8 1 0 1.311244 1.137136 2.431675 9 6 0 -0.971502 -0.672228 -1.229847 10 1 0 -0.484277 -1.449548 -1.776790 11 6 0 -0.971519 0.672297 -1.229803 12 1 0 -0.484314 1.449665 -1.776696 13 1 0 1.499102 2.509214 0.342144 14 1 0 1.499207 -2.509210 0.341972 15 6 0 2.102081 0.730909 -0.660357 16 6 0 2.102113 -0.730812 -0.660406 17 8 0 -1.816012 -1.165916 -0.219079 18 8 0 -1.816040 1.165899 -0.219003 19 6 0 -2.435128 -0.000037 0.397885 20 1 0 -3.504021 -0.000041 0.145449 21 1 0 -2.191148 -0.000069 1.467249 22 1 0 2.597727 -1.223075 -1.493532 23 1 0 2.597670 1.223250 -1.493452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499402 0.000000 3 C 2.574895 2.840547 0.000000 4 C 1.542618 2.574895 1.499402 0.000000 5 H 1.113201 2.123732 3.316181 2.182209 0.000000 6 H 1.109942 2.129952 3.316228 2.177281 1.771846 7 H 2.182209 3.316192 2.123733 1.113201 2.283664 8 H 2.177282 3.316216 2.129951 1.109943 2.886783 9 C 3.273467 3.030244 3.605746 3.576263 2.900282 10 H 3.595255 2.905681 4.083895 4.171118 3.332157 11 C 3.576273 3.605773 3.030223 3.273472 3.388531 12 H 4.171135 4.083921 2.905672 3.595271 4.210016 13 H 3.541093 3.929539 1.089131 2.190395 4.204403 14 H 2.190395 1.089131 3.929539 3.541093 2.493328 15 C 2.919085 2.439819 1.341876 2.503234 3.697341 16 C 2.503234 1.341876 2.439819 2.919085 3.214386 17 O 3.183239 3.386694 4.253600 3.705410 2.371994 18 O 3.705428 4.253631 3.386670 3.183246 3.309310 19 C 3.535539 4.199264 4.199235 3.535531 2.742029 20 H 4.610084 5.220433 5.220405 4.610077 3.747621 21 H 3.123168 4.129516 4.129487 3.123156 2.283946 22 H 3.501550 2.129752 3.388915 4.004322 4.129827 23 H 4.004322 3.388915 2.129752 3.501550 4.758362 6 7 8 9 10 6 H 0.000000 7 H 2.886770 0.000000 8 H 2.274434 1.771846 0.000000 9 C 4.339753 3.388532 4.678832 0.000000 10 H 4.586062 4.210012 5.256045 1.068064 0.000000 11 C 4.678841 2.900304 4.339759 1.344525 2.244733 12 H 5.256062 3.332193 4.586076 2.244733 2.899213 13 H 4.206916 2.493321 2.506796 4.323958 4.908713 14 H 2.506790 4.204417 4.206903 3.456809 3.089700 15 C 3.698076 3.214394 3.217313 3.426372 3.562311 16 C 3.217322 3.697355 3.698063 3.126469 2.907285 17 O 4.099600 3.309296 4.702157 1.406619 2.068919 18 O 4.702168 2.372015 4.099613 2.261362 3.322778 19 C 4.411889 2.742021 4.411889 2.289880 3.261305 20 H 5.450390 3.747617 5.450393 2.959210 3.861984 21 H 3.806588 2.283924 3.806587 3.035402 3.941851 22 H 4.131463 4.758378 4.757403 3.621099 3.103268 23 H 4.757419 4.129834 4.131455 4.049853 4.089318 11 12 13 14 15 11 C 0.000000 12 H 1.068064 0.000000 13 H 3.456768 3.089671 0.000000 14 H 4.323998 4.908748 5.018425 0.000000 15 C 3.126455 2.907278 2.128606 3.444778 0.000000 16 C 3.426389 3.562329 3.444778 2.128605 1.461721 17 O 2.261362 3.322778 4.981117 3.620759 4.375400 18 O 1.406618 2.068919 3.620711 4.981163 3.966823 19 C 2.289880 3.261305 4.666649 4.666698 4.715976 20 H 2.959210 3.861984 5.600561 5.600611 5.710691 21 H 3.035402 3.941851 4.602207 4.602256 4.846943 22 H 4.049877 4.089340 4.301937 2.495990 2.181261 23 H 3.621073 3.103243 2.495990 4.301937 1.087223 16 17 18 19 20 16 C 0.000000 17 O 3.966836 0.000000 18 O 4.375417 2.331815 0.000000 19 C 4.715991 1.457129 1.457129 0.000000 20 H 5.710706 2.083631 2.083632 1.098297 0.000000 21 H 4.846958 2.084138 2.084138 1.096844 1.863006 22 H 1.087223 4.594408 5.178123 5.513883 6.435324 23 H 2.181261 5.178101 4.594382 5.513859 6.435298 21 22 23 21 H 0.000000 22 H 5.761536 0.000000 23 H 5.761514 2.446325 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): 1.7596235 0.9134681 0.8772703 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 371.0673565320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000466 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552596808052E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001196187 -0.000004230 0.000378882 2 6 0.001645291 -0.000008045 0.000645552 3 6 0.001645360 0.000008054 0.000645588 4 6 0.001196249 0.000004245 0.000378922 5 1 0.000101619 0.000009434 -0.000021604 6 1 0.000050907 -0.000002284 0.000047970 7 1 0.000101625 -0.000009422 -0.000021594 8 1 0.000050919 0.000002276 0.000047974 9 6 -0.001602761 0.000000149 -0.000630428 10 1 -0.000136359 0.000000275 -0.000055727 11 6 -0.001602768 -0.000000157 -0.000630436 12 1 -0.000136358 -0.000000275 -0.000055726 13 1 0.000188150 -0.000006972 0.000082765 14 1 0.000188138 0.000006972 0.000082761 15 6 0.001083596 0.000004884 0.000339339 16 6 0.001083571 -0.000004879 0.000339322 17 8 -0.002082872 -0.000004233 -0.000818121 18 8 -0.002082919 0.000004225 -0.000818165 19 6 -0.000969401 -0.000000015 -0.000032316 20 1 -0.000085931 -0.000000006 0.000086130 21 1 0.000003300 0.000000003 -0.000037114 22 1 0.000082227 0.000000551 0.000023011 23 1 0.000082230 -0.000000551 0.000023013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082919 RMS 0.000648911 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 = 0.002984926 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 6.95469 # 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 0.843969 -0.771363 1.500798 2 6 0 1.528014 -1.420312 0.335020 3 6 0 1.527957 1.420317 0.335118 4 6 0 0.843948 0.771260 1.500858 5 1 0 -0.205735 -1.141183 1.528356 6 1 0 1.316317 -1.137586 2.435990 7 1 0 -0.205765 1.141048 1.528463 8 1 0 1.316303 1.137424 2.436070 9 6 0 -0.983208 -0.672219 -1.234251 10 1 0 -0.495906 -1.449487 -1.781220 11 6 0 -0.983225 0.672289 -1.234207 12 1 0 -0.495944 1.449605 -1.781126 13 1 0 1.514934 2.509271 0.348922 14 1 0 1.515038 -2.509267 0.348749 15 6 0 2.110450 0.730917 -0.657798 16 6 0 2.110482 -0.730819 -0.657848 17 8 0 -1.827632 -1.165968 -0.223578 18 8 0 -1.827660 1.165950 -0.223501 19 6 0 -2.442509 -0.000037 0.397542 20 1 0 -3.513056 -0.000042 0.152438 21 1 0 -2.191110 -0.000069 1.465235 22 1 0 2.605538 -1.223046 -1.491347 23 1 0 2.605482 1.223221 -1.491267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499364 0.000000 3 C 2.574900 2.840629 0.000000 4 C 1.542623 2.574900 1.499364 0.000000 5 H 1.113285 2.123170 3.315235 2.181748 0.000000 6 H 1.109872 2.130452 3.316824 2.177452 1.772132 7 H 2.181748 3.315247 2.123171 1.113285 2.282231 8 H 2.177452 3.316812 2.130451 1.109872 2.886622 9 C 3.290729 3.054258 3.625959 3.592067 2.907987 10 H 3.609260 2.928408 4.100083 4.183176 3.336547 11 C 3.592077 3.625985 3.054237 3.290735 3.394838 12 H 4.183191 4.100109 2.928399 3.609277 4.212965 13 H 3.541126 3.929629 1.089120 2.190403 4.204472 14 H 2.190403 1.089120 3.929629 3.541126 2.494832 15 C 2.918966 2.439816 1.341810 2.503089 3.694421 16 C 2.503089 1.341810 2.439816 2.918966 3.211347 17 O 3.204159 3.411316 4.273287 3.723421 2.387559 18 O 3.723438 4.273318 3.411294 3.204167 3.320017 19 C 3.551486 4.217362 4.217333 3.551479 2.753927 20 H 4.625654 5.240505 5.240478 4.625649 3.759485 21 H 3.131750 4.138400 4.138371 3.131739 2.290816 22 H 3.501440 2.129692 3.388882 4.004216 4.126569 23 H 4.004216 3.388883 2.129692 3.501440 4.755152 6 7 8 9 10 6 H 0.000000 7 H 2.886609 0.000000 8 H 2.275010 1.772132 0.000000 9 C 4.356036 3.394841 4.694019 0.000000 10 H 4.600684 4.212963 5.268941 1.068075 0.000000 11 C 4.694027 2.908011 4.356043 1.344508 2.244691 12 H 5.268958 3.336583 4.600699 2.244691 2.899092 13 H 4.206528 2.494826 2.505515 4.343849 4.924708 14 H 2.505509 4.204485 4.206514 3.481648 3.115092 15 C 3.700471 3.211355 3.219929 3.445550 3.579013 16 C 3.219937 3.694434 3.700457 3.147474 2.927748 17 O 4.118073 3.320004 4.718439 1.406520 2.068846 18 O 4.718450 2.387581 4.118086 2.261323 3.322735 19 C 4.424710 2.753921 4.424712 2.290007 3.261467 20 H 5.461818 3.759482 5.461823 2.962239 3.865633 21 H 3.812919 2.290794 3.812919 3.032826 3.938781 22 H 4.134414 4.755168 4.760100 3.639864 3.123181 23 H 4.760116 4.126576 4.134406 4.066626 4.104394 11 12 13 14 15 11 C 0.000000 12 H 1.068075 0.000000 13 H 3.481609 3.115064 0.000000 14 H 4.343889 4.924742 5.018539 0.000000 15 C 3.147461 2.927741 2.128537 3.444771 0.000000 16 C 3.445566 3.579030 3.444771 2.128537 1.461736 17 O 2.261322 3.322735 5.000788 3.647664 4.392631 18 O 1.406520 2.068846 3.647618 5.000833 3.985798 19 C 2.290007 3.261467 4.686186 4.686235 4.730483 20 H 2.962239 3.865633 5.622805 5.622854 5.728404 21 H 3.032826 3.938782 4.612776 4.612825 4.852322 22 H 4.066649 4.104415 4.301883 2.495899 2.181258 23 H 3.639838 3.123156 2.495899 4.301883 1.087239 16 17 18 19 20 16 C 0.000000 17 O 3.985810 0.000000 18 O 4.392648 2.331918 0.000000 19 C 4.730498 1.457141 1.457141 0.000000 20 H 5.728419 2.083609 2.083609 1.098248 0.000000 21 H 4.852336 2.084113 2.084113 1.096891 1.863056 22 H 1.087239 4.611236 5.193071 5.526882 6.452517 23 H 2.181258 5.193048 4.611210 5.526858 6.452491 21 22 23 21 H 0.000000 22 H 5.765838 0.000000 23 H 5.765816 2.446267 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): 1.7580558 0.9048752 0.8697108 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 370.5211366839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000474 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556342961613E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001063579 -0.000003183 0.000307582 2 6 0.001413836 -0.000005942 0.000518547 3 6 0.001413896 0.000005951 0.000518577 4 6 0.001063638 0.000003197 0.000307618 5 1 0.000090527 0.000007318 -0.000014091 6 1 0.000051810 -0.000001718 0.000038069 7 1 0.000090533 -0.000007306 -0.000014082 8 1 0.000051823 0.000001710 0.000038074 9 6 -0.001395880 -0.000000196 -0.000498416 10 1 -0.000117684 0.000000174 -0.000043226 11 6 -0.001395884 0.000000185 -0.000498422 12 1 -0.000117684 -0.000000175 -0.000043226 13 1 0.000153937 -0.000004661 0.000063532 14 1 0.000153929 0.000004662 0.000063529 15 6 0.001052546 0.000002379 0.000321417 16 6 0.001052528 -0.000002372 0.000321406 17 8 -0.001891948 -0.000003384 -0.000708713 18 8 -0.001891988 0.000003376 -0.000708749 19 6 -0.000923206 -0.000000012 -0.000052892 20 1 -0.000079526 -0.000000005 0.000069401 21 1 -0.000007596 0.000000002 -0.000034587 22 1 0.000084407 0.000000416 0.000024326 23 1 0.000084408 -0.000000415 0.000024327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891988 RMS 0.000576880 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 = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002814089 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 7.21227 # 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 0.852801 -0.771366 1.503203 2 6 0 1.539600 -1.420342 0.339102 3 6 0 1.539544 1.420348 0.339201 4 6 0 0.852781 0.771263 1.503263 5 1 0 -0.197293 -1.140528 1.526953 6 1 0 1.321892 -1.137823 2.439881 7 1 0 -0.197322 1.140395 1.527061 8 1 0 1.321879 1.137659 2.439960 9 6 0 -0.994710 -0.672212 -1.238140 10 1 0 -0.507212 -1.449435 -1.785021 11 6 0 -0.994726 0.672282 -1.238096 12 1 0 -0.507249 1.449553 -1.784927 13 1 0 1.529606 2.509301 0.354761 14 1 0 1.529710 -2.509297 0.354588 15 6 0 2.119575 0.730922 -0.655063 16 6 0 2.119606 -0.730824 -0.655112 17 8 0 -1.839517 -1.166017 -0.227947 18 8 0 -1.839546 1.165999 -0.227871 19 6 0 -2.450450 -0.000037 0.396985 20 1 0 -3.522476 -0.000042 0.158656 21 1 0 -2.192207 -0.000068 1.463087 22 1 0 2.614486 -1.223020 -1.488755 23 1 0 2.614430 1.223195 -1.488674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499332 0.000000 3 C 2.574903 2.840690 0.000000 4 C 1.542629 2.574903 1.499332 0.000000 5 H 1.113347 2.122754 3.314429 2.181321 0.000000 6 H 1.109820 2.130842 3.317297 2.177596 1.772390 7 H 2.181321 3.314441 2.122755 1.113347 2.280924 8 H 2.177596 3.317285 2.130840 1.109820 2.886452 9 C 3.307279 3.077355 3.645442 3.607234 2.915636 10 H 3.622407 2.949946 4.115480 4.194507 3.340755 11 C 3.607243 3.645469 3.077335 3.307285 3.401129 12 H 4.194523 4.115506 2.949938 3.622424 4.215821 13 H 3.541152 3.929687 1.089110 2.190417 4.204458 14 H 2.190417 1.089110 3.929687 3.541152 2.496098 15 C 2.918852 2.439810 1.341754 2.502951 3.692072 16 C 2.502951 1.341754 2.439809 2.918852 3.208938 17 O 3.225091 3.435791 4.292899 3.741471 2.403586 18 O 3.741488 4.292930 3.435769 3.225099 3.331137 19 C 3.567932 4.235696 4.235668 3.567926 2.766635 20 H 4.641745 5.260649 5.260622 4.641740 3.772239 21 H 3.141430 4.148121 4.148092 3.141420 2.298785 22 H 3.501334 2.129642 3.388852 4.004115 4.124003 23 H 4.004116 3.388852 2.129642 3.501334 4.752576 6 7 8 9 10 6 H 0.000000 7 H 2.886438 0.000000 8 H 2.275482 1.772390 0.000000 9 C 4.371644 3.401134 4.708571 0.000000 10 H 4.614381 4.215820 5.281013 1.068086 0.000000 11 C 4.708579 2.915661 4.371652 1.344494 2.244656 12 H 5.281029 3.340793 4.614397 2.244656 2.898988 13 H 4.206231 2.496091 2.504517 4.362514 4.939523 14 H 2.504511 4.204472 4.206217 3.504905 3.138516 15 C 3.702320 3.208947 3.221944 3.465189 3.595938 16 C 3.221952 3.692086 3.702306 3.168962 2.948435 17 O 4.136738 3.331125 4.734879 1.406425 2.068778 18 O 4.734889 2.403609 4.136754 2.261286 3.322699 19 C 4.438304 2.766630 4.438307 2.290117 3.261608 20 H 5.474160 3.772238 5.474166 2.965207 3.869165 21 H 3.820667 2.298764 3.820668 3.030249 3.935744 22 H 4.136694 4.752593 4.762189 3.659575 3.143888 23 H 4.762206 4.124010 4.136686 4.084265 4.120124 11 12 13 14 15 11 C 0.000000 12 H 1.068086 0.000000 13 H 3.504866 3.138488 0.000000 14 H 4.362553 4.939556 5.018598 0.000000 15 C 3.168949 2.948428 2.128483 3.444757 0.000000 16 C 3.465205 3.595955 3.444757 2.128483 1.461746 17 O 2.261286 3.322699 5.019810 3.673614 4.410806 18 O 1.406425 2.068778 3.673568 5.019855 4.005798 19 C 2.290117 3.261607 4.705253 4.705301 4.746181 20 H 2.965207 3.869164 5.644359 5.644407 5.747102 21 H 3.030249 3.935744 4.623550 4.623598 4.859256 22 H 4.084289 4.120145 4.301829 2.495829 2.181254 23 H 3.659549 3.143864 2.495829 4.301829 1.087255 16 17 18 19 20 16 C 0.000000 17 O 4.005810 0.000000 18 O 4.410822 2.332016 0.000000 19 C 4.746196 1.457151 1.457151 0.000000 20 H 5.747116 2.083581 2.083581 1.098198 0.000000 21 H 4.859270 2.084088 2.084088 1.096934 1.863104 22 H 1.087255 4.629366 5.209188 5.541235 6.470853 23 H 2.181254 5.209165 4.629340 5.541211 6.470828 21 22 23 21 H 0.000000 22 H 5.771766 0.000000 23 H 5.771744 2.446215 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): 1.7568957 0.8963147 0.8620679 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 369.9775081922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000478 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559660026481E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000935676 -0.000002426 0.000240124 2 6 0.001218979 -0.000004715 0.000413310 3 6 0.001219025 0.000004724 0.000413333 4 6 0.000935732 0.000002439 0.000240159 5 1 0.000079862 0.000005617 -0.000010133 6 1 0.000049600 -0.000001232 0.000029679 7 1 0.000079868 -0.000005606 -0.000010123 8 1 0.000049613 0.000001226 0.000029683 9 6 -0.001212765 -0.000000464 -0.000384965 10 1 -0.000101094 0.000000101 -0.000032386 11 6 -0.001212770 0.000000452 -0.000384971 12 1 -0.000101094 -0.000000102 -0.000032386 13 1 0.000126558 -0.000002911 0.000048371 14 1 0.000126551 0.000002912 0.000048369 15 6 0.001012597 0.000000715 0.000300010 16 6 0.001012583 -0.000000707 0.000300001 17 8 -0.001708448 -0.000002471 -0.000604630 18 8 -0.001708480 0.000002461 -0.000604662 19 6 -0.000879880 -0.000000011 -0.000070873 20 1 -0.000074317 -0.000000004 0.000053514 21 1 -0.000017827 0.000000002 -0.000031220 22 1 0.000085014 0.000000320 0.000024898 23 1 0.000085016 -0.000000319 0.000024898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708480 RMS 0.000512188 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 = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002632910 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 7.46985 # 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 0.861530 -0.771369 1.505273 2 6 0 1.550914 -1.420367 0.342748 3 6 0 1.550858 1.420372 0.342847 4 6 0 0.861511 0.771266 1.505333 5 1 0 -0.188891 -1.139935 1.525665 6 1 0 1.327737 -1.138012 2.443273 7 1 0 -0.188920 1.139803 1.525774 8 1 0 1.327725 1.137848 2.443353 9 6 0 -1.005979 -0.672207 -1.241482 10 1 0 -0.518146 -1.449391 -1.788142 11 6 0 -1.005996 0.672277 -1.241438 12 1 0 -0.518183 1.449508 -1.788048 13 1 0 1.543294 2.509316 0.359753 14 1 0 1.543398 -2.509312 0.359580 15 6 0 2.129436 0.730925 -0.652182 16 6 0 2.129467 -0.730827 -0.652232 17 8 0 -1.851609 -1.166060 -0.232125 18 8 0 -1.851638 1.166043 -0.232048 19 6 0 -2.459001 -0.000037 0.396193 20 1 0 -3.532304 -0.000043 0.163914 21 1 0 -2.194649 -0.000068 1.460833 22 1 0 2.624568 -1.222997 -1.485779 23 1 0 2.624512 1.223173 -1.485699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499304 0.000000 3 C 2.574906 2.840739 0.000000 4 C 1.542636 2.574905 1.499304 0.000000 5 H 1.113392 2.122465 3.313753 2.180928 0.000000 6 H 1.109783 2.131136 3.317665 2.177714 1.772616 7 H 2.180927 3.313765 2.122466 1.113391 2.279737 8 H 2.177715 3.317652 2.131134 1.109783 2.886272 9 C 3.322964 3.099553 3.664206 3.621620 2.922928 10 H 3.634530 2.970277 4.130064 4.204968 3.344472 11 C 3.621629 3.664231 3.099534 3.322971 3.407145 12 H 4.204982 4.130089 2.970268 3.634547 4.218335 13 H 3.541175 3.929727 1.089102 2.190434 4.204385 14 H 2.190434 1.089101 3.929727 3.541175 2.497153 15 C 2.918747 2.439801 1.341705 2.502825 3.690227 16 C 2.502825 1.341705 2.439801 2.918747 3.207084 17 O 3.245837 3.460103 4.312425 3.759390 2.419740 18 O 3.759406 4.312455 3.460082 3.245847 3.342427 19 C 3.584821 4.254364 4.254336 3.584815 2.780013 20 H 4.658323 5.280947 5.280921 4.658319 3.785780 21 H 3.152318 4.158918 4.158890 3.152308 2.307935 22 H 3.501238 2.129601 3.388824 4.004025 4.122044 23 H 4.004025 3.388824 2.129601 3.501238 4.750560 6 7 8 9 10 6 H 0.000000 7 H 2.886259 0.000000 8 H 2.275860 1.772616 0.000000 9 C 4.386414 3.407151 4.722339 0.000000 10 H 4.626998 4.218336 5.292126 1.068098 0.000000 11 C 4.722346 2.922954 4.386422 1.344484 2.244628 12 H 5.292141 3.344511 4.627015 2.244628 2.898899 13 H 4.206010 2.497146 2.503754 4.380051 4.953216 14 H 2.503748 4.204399 4.205996 3.526709 3.160080 15 C 3.703713 3.207093 3.223455 3.485238 3.613014 16 C 3.223464 3.690241 3.703698 3.190874 2.969256 17 O 4.155331 3.342417 4.751246 1.406337 2.068718 18 O 4.751256 2.419765 4.155348 2.261252 3.322668 19 C 4.452517 2.780010 4.452521 2.290211 3.261727 20 H 5.487299 3.785780 5.487306 2.968040 3.872503 21 H 3.829791 2.307915 3.829793 3.027741 3.932816 22 H 4.138411 4.750578 4.763766 3.680207 3.165332 23 H 4.763784 4.122052 4.138403 4.102752 4.136468 11 12 13 14 15 11 C 0.000000 12 H 1.068098 0.000000 13 H 3.526671 3.160053 0.000000 14 H 4.380089 4.953250 5.018629 0.000000 15 C 3.190861 2.969249 2.128438 3.444741 0.000000 16 C 3.485254 3.613031 3.444741 2.128438 1.461752 17 O 2.261252 3.322668 5.038262 3.698718 4.429867 18 O 1.406337 2.068717 3.698673 5.038306 4.026759 19 C 2.290211 3.261727 4.724040 4.724087 4.763103 20 H 2.968040 3.872503 5.665416 5.665463 5.766769 21 H 3.027741 3.932816 4.634826 4.634874 4.867945 22 H 4.102775 4.136489 4.301779 2.495773 2.181250 23 H 3.680182 3.165308 2.495774 4.301779 1.087271 16 17 18 19 20 16 C 0.000000 17 O 4.026771 0.000000 18 O 4.429883 2.332103 0.000000 19 C 4.763117 1.457161 1.457161 0.000000 20 H 5.766783 2.083549 2.083549 1.098150 0.000000 21 H 4.867959 2.084063 2.084063 1.096969 1.863148 22 H 1.087271 4.648769 5.226450 5.556989 6.490314 23 H 2.181250 5.226427 4.648744 5.556965 6.490289 21 22 23 21 H 0.000000 22 H 5.779527 0.000000 23 H 5.779505 2.446170 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): 1.7561678 0.8878123 0.8543636 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 369.4384419434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000475 0.000000 0.000195 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562597062687E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.27D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000814402 -0.000001927 0.000177289 2 6 0.001055833 -0.000003845 0.000326746 3 6 0.001055870 0.000003855 0.000326764 4 6 0.000814458 0.000001940 0.000177323 5 1 0.000069800 0.000004298 -0.000008937 6 1 0.000045128 -0.000000828 0.000022578 7 1 0.000069805 -0.000004288 -0.000008927 8 1 0.000045141 0.000000822 0.000022581 9 6 -0.001050707 -0.000000672 -0.000287495 10 1 -0.000086383 0.000000060 -0.000022999 11 6 -0.001050714 0.000000658 -0.000287503 12 1 -0.000086382 -0.000000061 -0.000023000 13 1 0.000104930 -0.000001710 0.000036599 14 1 0.000104925 0.000001711 0.000036597 15 6 0.000965704 -0.000000217 0.000276549 16 6 0.000965695 0.000000225 0.000276544 17 8 -0.001535064 -0.000001683 -0.000508008 18 8 -0.001535090 0.000001673 -0.000508035 19 6 -0.000838744 -0.000000009 -0.000086068 20 1 -0.000070110 -0.000000003 0.000038853 21 1 -0.000027035 0.000000002 -0.000027278 22 1 0.000084269 0.000000263 0.000024914 23 1 0.000084269 -0.000000263 0.000024914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535090 RMS 0.000454338 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 = 0.002404924 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 7.72744 # 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 0.870062 -0.771373 1.506935 2 6 0 1.562011 -1.420388 0.345975 3 6 0 1.561955 1.420393 0.346074 4 6 0 0.870043 0.771270 1.506995 5 1 0 -0.180637 -1.139397 1.524240 6 1 0 1.333594 -1.138161 2.446173 7 1 0 -0.180664 1.139267 1.524350 8 1 0 1.333584 1.137996 2.446253 9 6 0 -1.016984 -0.672204 -1.244237 10 1 0 -0.528654 -1.449354 -1.790525 11 6 0 -1.017001 0.672273 -1.244194 12 1 0 -0.528691 1.449471 -1.790431 13 1 0 1.556186 2.509325 0.363993 14 1 0 1.556289 -2.509321 0.363819 15 6 0 2.140007 0.730927 -0.649191 16 6 0 2.140038 -0.730829 -0.649241 17 8 0 -1.863856 -1.166097 -0.236054 18 8 0 -1.863885 1.166080 -0.235978 19 6 0 -2.468202 -0.000037 0.395147 20 1 0 -3.542566 -0.000043 0.168045 21 1 0 -2.198620 -0.000068 1.458504 22 1 0 2.635771 -1.222977 -1.482446 23 1 0 2.635714 1.223153 -1.482366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499281 0.000000 3 C 2.574908 2.840781 0.000000 4 C 1.542643 2.574908 1.499281 0.000000 5 H 1.113422 2.122283 3.313190 2.180567 0.000000 6 H 1.109758 2.131352 3.317946 2.177811 1.772810 7 H 2.180567 3.313203 2.122284 1.113422 2.278664 8 H 2.177811 3.317932 2.131350 1.109759 2.886086 9 C 3.337623 3.120860 3.682252 3.635075 2.929542 10 H 3.645449 2.989372 4.143808 4.214399 3.347365 11 C 3.635083 3.682277 3.120841 3.337630 3.412606 12 H 4.214413 4.143833 2.989365 3.645467 4.220240 13 H 3.541195 3.929759 1.089095 2.190453 4.204272 14 H 2.190453 1.089095 3.929759 3.541195 2.498034 15 C 2.918654 2.439793 1.341663 2.502714 3.688807 16 C 2.502714 1.341663 2.439792 2.918654 3.205694 17 O 3.266209 3.484248 4.331857 3.777011 2.435687 18 O 3.777027 4.331887 3.484228 3.266220 3.353642 19 C 3.602088 4.273457 4.273430 3.602083 2.793913 20 H 4.675346 5.301486 5.301460 4.675343 3.799995 21 H 3.164501 4.171016 4.170988 3.164491 2.318329 22 H 3.501153 2.129566 3.388801 4.003945 4.120594 23 H 4.003945 3.388801 2.129566 3.501153 4.749016 6 7 8 9 10 6 H 0.000000 7 H 2.886072 0.000000 8 H 2.276157 1.772810 0.000000 9 C 4.400166 3.412614 4.735157 0.000000 10 H 4.638363 4.220242 5.302131 1.068110 0.000000 11 C 4.735163 2.929569 4.400176 1.344477 2.244607 12 H 5.302146 3.347405 4.638381 2.244607 2.898825 13 H 4.205850 2.498027 2.503179 4.396559 4.965847 14 H 2.503172 4.204287 4.205835 3.547193 3.179892 15 C 3.704736 3.205704 3.224562 3.505630 3.630153 16 C 3.224571 3.688823 3.704721 3.213136 2.990104 17 O 4.173584 3.353633 4.767309 1.406257 2.068666 18 O 4.767319 2.435714 4.173603 2.261220 3.322642 19 C 4.467179 2.793911 4.467184 2.290289 3.261829 20 H 5.501101 3.799997 5.501110 2.970675 3.875586 21 H 3.840219 2.318311 3.840222 3.025367 3.930064 22 H 4.139675 4.749034 4.764930 3.701717 3.187435 23 H 4.764949 4.120602 4.139667 4.122049 4.153370 11 12 13 14 15 11 C 0.000000 12 H 1.068110 0.000000 13 H 3.547156 3.179865 0.000000 14 H 4.396597 4.965880 5.018646 0.000000 15 C 3.213124 2.990097 2.128401 3.444724 0.000000 16 C 3.505647 3.630170 3.444724 2.128400 1.461756 17 O 2.261220 3.322642 5.056231 3.723102 4.449753 18 O 1.406256 2.068666 3.723058 5.056275 4.048611 19 C 2.290289 3.261829 4.742739 4.742786 4.781270 20 H 2.970675 3.875586 5.686176 5.686222 5.787385 21 H 3.025367 3.930065 4.646889 4.646937 4.878567 22 H 4.122072 4.153391 4.301735 2.495728 2.181247 23 H 3.701692 3.187410 2.495728 4.301735 1.087287 16 17 18 19 20 16 C 0.000000 17 O 4.048623 0.000000 18 O 4.449769 2.332177 0.000000 19 C 4.781284 1.457171 1.457171 0.000000 20 H 5.787400 2.083518 2.083518 1.098104 0.000000 21 H 4.878581 2.084039 2.084039 1.096997 1.863190 22 H 1.087287 4.669408 5.244824 5.574180 6.510879 23 H 2.181247 5.244801 4.669383 5.574156 6.510854 21 22 23 21 H 0.000000 22 H 5.789303 0.000000 23 H 5.789281 2.446130 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): 1.7558995 0.8793938 0.8466207 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 368.9060399564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000467 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565198518362E-01 A.U. after 9 cycles NFock= 8 Conv=0.82D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000701264 -0.000001645 0.000119673 2 6 0.000919400 -0.000003033 0.000255830 3 6 0.000919421 0.000003043 0.000255840 4 6 0.000701316 0.000001657 0.000119705 5 1 0.000060467 0.000003313 -0.000009722 6 1 0.000039189 -0.000000499 0.000016562 7 1 0.000060470 -0.000003306 -0.000009715 8 1 0.000039197 0.000000495 0.000016566 9 6 -0.000907353 -0.000000834 -0.000203804 10 1 -0.000073354 0.000000054 -0.000014868 11 6 -0.000907355 0.000000820 -0.000203807 12 1 -0.000073354 -0.000000055 -0.000014868 13 1 0.000087964 -0.000000965 0.000027551 14 1 0.000087961 0.000000965 0.000027551 15 6 0.000914141 -0.000000558 0.000252340 16 6 0.000914132 0.000000565 0.000252336 17 8 -0.001373831 -0.000001097 -0.000420304 18 8 -0.001373848 0.000001086 -0.000420322 19 6 -0.000799111 -0.000000007 -0.000098306 20 1 -0.000066629 -0.000000002 0.000025723 21 1 -0.000034962 0.000000001 -0.000023077 22 1 0.000082435 0.000000248 0.000024558 23 1 0.000082436 -0.000000247 0.000024558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373848 RMS 0.000402880 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 = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002119789 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 7.98501 # 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 0.878302 -0.771376 1.508116 2 6 0 1.572943 -1.420406 0.348798 3 6 0 1.572887 1.420412 0.348897 4 6 0 0.878283 0.771274 1.508177 5 1 0 -0.172634 -1.138911 1.522428 6 1 0 1.339213 -1.138277 2.448582 7 1 0 -0.172661 1.138781 1.522540 8 1 0 1.339204 1.138111 2.448662 9 6 0 -1.027681 -0.672201 -1.246361 10 1 0 -0.538668 -1.449323 -1.792103 11 6 0 -1.027698 0.672270 -1.246318 12 1 0 -0.538705 1.449440 -1.792009 13 1 0 1.568457 2.509332 0.367572 14 1 0 1.568560 -2.509328 0.367398 15 6 0 2.151256 0.730928 -0.646122 16 6 0 2.151287 -0.730830 -0.646171 17 8 0 -1.876207 -1.166127 -0.239686 18 8 0 -1.876236 1.166110 -0.239610 19 6 0 -2.478086 -0.000037 0.393836 20 1 0 -3.553283 -0.000043 0.170915 21 1 0 -2.204269 -0.000068 1.456133 22 1 0 2.648074 -1.222960 -1.478781 23 1 0 2.648017 1.223136 -1.478700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499261 0.000000 3 C 2.574912 2.840818 0.000000 4 C 1.542650 2.574912 1.499261 0.000000 5 H 1.113442 2.122189 3.312726 2.180237 0.000000 6 H 1.109743 2.131506 3.318157 2.177889 1.772975 7 H 2.180237 3.312739 2.122190 1.113442 2.277692 8 H 2.177889 3.318143 2.131505 1.109744 2.885895 9 C 3.351082 3.141271 3.699572 3.647437 2.935152 10 H 3.654977 3.007190 4.156672 4.222635 3.349098 11 C 3.647445 3.699597 3.141252 3.351090 3.417230 12 H 4.222649 4.156697 3.007183 3.654996 4.221263 13 H 3.541215 3.929785 1.089089 2.190472 4.204137 14 H 2.190472 1.089089 3.929785 3.541215 2.498778 15 C 2.918573 2.439785 1.341627 2.502617 3.687733 16 C 2.502616 1.341627 2.439785 2.918573 3.204679 17 O 3.286025 3.508219 4.351191 3.794175 2.451112 18 O 3.794190 4.351221 3.508199 3.286036 3.364544 19 C 3.619658 4.293054 4.293027 3.619653 2.808178 20 H 4.692761 5.322336 5.322311 4.692758 3.814760 21 H 3.178028 4.184600 4.184572 3.178019 2.329999 22 H 3.501081 2.129539 3.388782 4.003878 4.119553 23 H 4.003878 3.388783 2.129539 3.501081 4.747853 6 7 8 9 10 6 H 0.000000 7 H 2.885881 0.000000 8 H 2.276388 1.772975 0.000000 9 C 4.412710 3.417239 4.746849 0.000000 10 H 4.648289 4.221267 5.310867 1.068123 0.000000 11 C 4.746854 2.935181 4.412721 1.344471 2.244591 12 H 5.310882 3.349139 4.648308 2.244591 2.898763 13 H 4.205735 2.498771 2.502747 4.412127 4.977461 14 H 2.502740 4.204152 4.205719 3.566471 3.198041 15 C 3.705473 3.204689 3.225355 3.526287 3.647254 16 C 3.225365 3.687748 3.705458 3.235661 3.010856 17 O 4.191239 3.364537 4.782844 1.406185 2.068625 18 O 4.782853 2.451140 4.191259 2.261190 3.322621 19 C 4.482113 2.808178 4.482119 2.290356 3.261917 20 H 5.515420 3.814763 5.515429 2.973068 3.878370 21 H 3.851848 2.329982 3.851852 3.023177 3.927544 22 H 4.140587 4.747872 4.765774 3.724047 3.210099 23 H 4.765793 4.119561 4.140579 4.142105 4.170758 11 12 13 14 15 11 C 0.000000 12 H 1.068123 0.000000 13 H 3.566434 3.198014 0.000000 14 H 4.412164 4.977494 5.018659 0.000000 15 C 3.235649 3.010849 2.128368 3.444708 0.000000 16 C 3.526303 3.647270 3.444708 2.128368 1.461758 17 O 2.261190 3.322621 5.073803 3.746886 4.470399 18 O 1.406185 2.068625 3.746842 5.073846 4.071281 19 C 2.290355 3.261917 4.761527 4.761573 4.800691 20 H 2.973068 3.878370 5.706826 5.706872 5.808927 21 H 3.023177 3.927544 4.659991 4.660039 4.891260 22 H 4.142129 4.170779 4.301696 2.495690 2.181244 23 H 3.724021 3.210074 2.495690 4.301696 1.087302 16 17 18 19 20 16 C 0.000000 17 O 4.071293 0.000000 18 O 4.470416 2.332237 0.000000 19 C 4.800705 1.457181 1.457181 0.000000 20 H 5.808941 2.083490 2.083490 1.098063 0.000000 21 H 4.891274 2.084016 2.084016 1.097019 1.863230 22 H 1.087303 4.691237 5.264274 5.592830 6.532522 23 H 2.181244 5.264251 4.691212 5.592806 6.532497 21 22 23 21 H 0.000000 22 H 5.801242 0.000000 23 H 5.801220 2.446095 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): 1.7561200 0.8710864 0.8388632 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 368.3825744824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000455 0.000000 0.000150 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) = -0.567504898694E-01 A.U. after 9 cycles NFock= 8 Conv=0.81D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000597301 -0.000001542 0.000067666 2 6 0.000804879 -0.000002133 0.000197740 3 6 0.000804899 0.000002142 0.000197750 4 6 0.000597345 0.000001555 0.000067694 5 1 0.000051956 0.000002607 -0.000011785 6 1 0.000032464 -0.000000230 0.000011433 7 1 0.000051960 -0.000002600 -0.000011776 8 1 0.000032475 0.000000225 0.000011435 9 6 -0.000780699 -0.000000948 -0.000132035 10 1 -0.000061849 0.000000085 -0.000007823 11 6 -0.000780704 0.000000933 -0.000132040 12 1 -0.000061850 -0.000000086 -0.000007824 13 1 0.000074639 -0.000000556 0.000020630 14 1 0.000074637 0.000000556 0.000020629 15 6 0.000860213 -0.000000447 0.000228530 16 6 0.000860213 0.000000455 0.000228531 17 8 -0.001226039 -0.000000684 -0.000342302 18 8 -0.001226056 0.000000673 -0.000342319 19 6 -0.000760389 -0.000000007 -0.000107526 20 1 -0.000063556 -0.000000002 0.000014337 21 1 -0.000041452 0.000000001 -0.000018952 22 1 0.000079806 0.000000276 0.000024005 23 1 0.000079804 -0.000000276 0.000024003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226056 RMS 0.000357395 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001820173 at pt 47 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25757 NET REACTION COORDINATE UP TO THIS POINT = 8.24258 # 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 0.886159 -0.771380 1.508747 2 6 0 1.583745 -1.420423 0.351229 3 6 0 1.583690 1.420428 0.351328 4 6 0 0.886141 0.771277 1.508808 5 1 0 -0.164985 -1.138468 1.520001 6 1 0 1.344356 -1.138366 2.450495 7 1 0 -0.165011 1.138339 1.520114 8 1 0 1.344350 1.138200 2.450576 9 6 0 -1.038018 -0.672199 -1.247806 10 1 0 -0.548113 -1.449297 -1.792808 11 6 0 -1.038035 0.672268 -1.247762 12 1 0 -0.548151 1.449414 -1.792715 13 1 0 1.580258 2.509338 0.370566 14 1 0 1.580360 -2.509333 0.370393 15 6 0 2.163149 0.730928 -0.643003 16 6 0 2.163181 -0.730830 -0.643053 17 8 0 -1.888615 -1.166151 -0.242981 18 8 0 -1.888645 1.166133 -0.242905 19 6 0 -2.488667 -0.000037 0.392256 20 1 0 -3.564463 -0.000044 0.172427 21 1 0 -2.211695 -0.000068 1.453750 22 1 0 2.661453 -1.222944 -1.474803 23 1 0 2.661396 1.223120 -1.474723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499244 0.000000 3 C 2.574915 2.840851 0.000000 4 C 1.542657 2.574915 1.499244 0.000000 5 H 1.113456 2.122165 3.312342 2.179935 0.000000 6 H 1.109735 2.131615 3.318315 2.177951 1.773113 7 H 2.179935 3.312356 2.122166 1.113456 2.276807 8 H 2.177952 3.318300 2.131614 1.109736 2.885702 9 C 3.363165 3.160758 3.716137 3.658543 2.939447 10 H 3.662919 3.023665 4.168601 4.229504 3.349344 11 C 3.658550 3.716162 3.160740 3.363174 3.420745 12 H 4.229518 4.168625 3.023657 3.662938 4.221141 13 H 3.541233 3.929809 1.089085 2.190490 4.203993 14 H 2.190490 1.089085 3.929809 3.541233 2.499419 15 C 2.918503 2.439778 1.341596 2.502533 3.686928 16 C 2.502533 1.341596 2.439778 2.918503 3.203954 17 O 3.305113 3.532000 4.370412 3.810730 2.465720 18 O 3.810745 4.370441 3.531981 3.305125 3.374912 19 C 3.637440 4.313202 4.313176 3.637436 2.822646 20 H 4.710493 5.343547 5.343522 4.710491 3.829937 21 H 3.192906 4.199801 4.199773 3.192898 2.342940 22 H 3.501022 2.129517 3.388768 4.003822 4.118827 23 H 4.003822 3.388768 2.129517 3.501022 4.746989 6 7 8 9 10 6 H 0.000000 7 H 2.885687 0.000000 8 H 2.276566 1.773113 0.000000 9 C 4.423850 3.420756 4.757231 0.000000 10 H 4.656580 4.221147 5.318164 1.068136 0.000000 11 C 4.757236 2.939478 4.423862 1.344467 2.244580 12 H 5.318178 3.349387 4.656600 2.244580 2.898711 13 H 4.205650 2.499411 2.502421 4.426813 4.988080 14 H 2.502414 4.204009 4.205634 3.584624 3.214578 15 C 3.705997 3.203965 3.225916 3.547115 3.664203 16 C 3.225926 3.686944 3.705981 3.258349 3.031377 17 O 4.208051 3.374906 4.797639 1.406121 2.068594 18 O 4.797647 2.465750 4.208073 2.261163 3.322604 19 C 4.497133 2.822648 4.497141 2.290412 3.261994 20 H 5.530089 3.829941 5.530100 2.975194 3.880831 21 H 3.864547 2.342924 3.864553 3.021206 3.925291 22 H 4.141239 4.747008 4.766378 3.747123 3.233215 23 H 4.766398 4.118836 4.141231 4.162859 4.188549 11 12 13 14 15 11 C 0.000000 12 H 1.068136 0.000000 13 H 3.584588 3.214552 0.000000 14 H 4.426850 4.988113 5.018671 0.000000 15 C 3.258337 3.031371 2.128339 3.444693 0.000000 16 C 3.547131 3.664219 3.444693 2.128339 1.461758 17 O 2.261163 3.322604 5.091045 3.770166 4.491740 18 O 1.406121 2.068594 3.770123 5.091088 4.094694 19 C 2.290412 3.261994 4.780541 4.780588 4.821355 20 H 2.975194 3.880831 5.727513 5.727558 5.831363 21 H 3.021206 3.925291 4.674325 4.674372 4.906118 22 H 4.162883 4.188571 4.301663 2.495658 2.181242 23 H 3.747098 3.233190 2.495658 4.301663 1.087318 16 17 18 19 20 16 C 0.000000 17 O 4.094705 0.000000 18 O 4.491757 2.332284 0.000000 19 C 4.821370 1.457192 1.457192 0.000000 20 H 5.831377 2.083467 2.083467 1.098027 0.000000 21 H 4.906132 2.083993 2.083993 1.097034 1.863269 22 H 1.087318 4.714206 5.284757 5.612944 6.555218 23 H 2.181242 5.284734 4.714180 5.612920 6.555193 21 22 23 21 H 0.000000 22 H 5.815447 0.000000 23 H 5.815425 2.446065 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): 1.7568602 0.8629196 0.8311180 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 367.8705149980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000438 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569553243323E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000503121 -0.000001595 0.000021459 2 6 0.000708138 -0.000001067 0.000150085 3 6 0.000708153 0.000001077 0.000150090 4 6 0.000503166 0.000001606 0.000021488 5 1 0.000044346 0.000002127 -0.000014539 6 1 0.000025502 -0.000000003 0.000007009 7 1 0.000044351 -0.000002117 -0.000014526 8 1 0.000025518 -0.000000003 0.000007011 9 6 -0.000669099 -0.000001033 -0.000070674 10 1 -0.000051732 0.000000159 -0.000001719 11 6 -0.000669103 0.000001017 -0.000070678 12 1 -0.000051732 -0.000000160 -0.000001720 13 1 0.000064078 -0.000000373 0.000015319 14 1 0.000064076 0.000000374 0.000015319 15 6 0.000805882 -0.000000012 0.000205996 16 6 0.000805889 0.000000020 0.000206002 17 8 -0.001092323 -0.000000360 -0.000274257 18 8 -0.001092341 0.000000349 -0.000274279 19 6 -0.000722087 -0.000000005 -0.000113757 20 1 -0.000060576 -0.000000001 0.000004799 21 1 -0.000046466 0.000000001 -0.000015215 22 1 0.000076619 0.000000343 0.000023394 23 1 0.000076618 -0.000000343 0.000023393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092341 RMS 0.000317469 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001617372 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 8.50015 # 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 0.893545 -0.771383 1.508766 2 6 0 1.594438 -1.420437 0.353272 3 6 0 1.594383 1.420443 0.353372 4 6 0 0.893528 0.771280 1.508828 5 1 0 -0.157783 -1.138063 1.516759 6 1 0 1.348817 -1.138436 2.451902 7 1 0 -0.157808 1.137936 1.516874 8 1 0 1.348813 1.138268 2.451983 9 6 0 -1.047939 -0.672198 -1.248525 10 1 0 -0.556908 -1.449276 -1.792572 11 6 0 -1.047956 0.672266 -1.248482 12 1 0 -0.556946 1.449392 -1.792478 13 1 0 1.591698 2.509343 0.373036 14 1 0 1.591800 -2.509339 0.372863 15 6 0 2.175646 0.730928 -0.639860 16 6 0 2.175677 -0.730830 -0.639910 17 8 0 -1.901037 -1.166168 -0.245908 18 8 0 -1.901066 1.166150 -0.245832 19 6 0 -2.499936 -0.000037 0.390412 20 1 0 -3.576098 -0.000044 0.172533 21 1 0 -2.220940 -0.000068 1.451386 22 1 0 2.675877 -1.222931 -1.470531 23 1 0 2.675819 1.223107 -1.470452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499229 0.000000 3 C 2.574919 2.840880 0.000000 4 C 1.542663 2.574919 1.499229 0.000000 5 H 1.113467 2.122196 3.312025 2.179658 0.000000 6 H 1.109732 2.131690 3.318432 2.178002 1.773227 7 H 2.179657 3.312040 2.122197 1.113467 2.275999 8 H 2.178002 3.318417 2.131689 1.109733 2.885508 9 C 3.373700 3.179272 3.731901 3.668231 2.942143 10 H 3.669085 3.038711 4.179523 4.234840 3.347809 11 C 3.668237 3.731926 3.179254 3.373710 3.422902 12 H 4.234853 4.179547 3.038704 3.669105 4.219634 13 H 3.541251 3.929831 1.089081 2.190508 4.203850 14 H 2.190508 1.089081 3.929831 3.541251 2.499987 15 C 2.918444 2.439772 1.341569 2.502462 3.686329 16 C 2.502462 1.341569 2.439772 2.918444 3.203451 17 O 3.323315 3.555561 4.389493 3.826538 2.479258 18 O 3.826552 4.389523 3.555541 3.323329 3.384548 19 C 3.655326 4.333914 4.333888 3.655323 2.837154 20 H 4.728445 5.365130 5.365105 4.728444 3.845375 21 H 3.209087 4.216682 4.216654 3.209079 2.357101 22 H 3.500973 2.129502 3.388757 4.003776 4.118341 23 H 4.003776 3.388758 2.129502 3.500973 4.746351 6 7 8 9 10 6 H 0.000000 7 H 2.885492 0.000000 8 H 2.276704 1.773227 0.000000 9 C 4.433394 3.422916 4.766127 0.000000 10 H 4.663043 4.219642 5.323852 1.068152 0.000000 11 C 4.766131 2.942177 4.433407 1.344464 2.244572 12 H 5.323866 3.347855 4.663064 2.244572 2.898668 13 H 4.205587 2.499979 2.502171 4.440647 4.997702 14 H 2.502163 4.203868 4.205570 3.601695 3.229518 15 C 3.706368 3.203461 3.226309 3.568015 3.680881 16 C 3.226320 3.686347 3.706350 3.281090 3.051527 17 O 4.223801 3.384545 4.811503 1.406067 2.068575 18 O 4.811510 2.479291 4.223826 2.261137 3.322592 19 C 4.512050 2.837158 4.512060 2.290461 3.262065 20 H 5.544930 3.845382 5.544943 2.977043 3.882965 21 H 3.878154 2.357087 3.878162 3.019472 3.923324 22 H 4.141704 4.746373 4.766810 3.770862 3.256661 23 H 4.766831 4.118351 4.141695 4.184233 4.206651 11 12 13 14 15 11 C 0.000000 12 H 1.068152 0.000000 13 H 3.601659 3.229492 0.000000 14 H 4.440685 4.997735 5.018682 0.000000 15 C 3.281078 3.051520 2.128312 3.444679 0.000000 16 C 3.568032 3.680898 3.444679 2.128312 1.461758 17 O 2.261137 3.322592 5.108001 3.793006 4.513703 18 O 1.406067 2.068574 3.792963 5.108044 4.118769 19 C 2.290461 3.262065 4.799871 4.799918 4.843226 20 H 2.977043 3.882965 5.748334 5.748379 5.854645 21 H 3.019472 3.923324 4.690010 4.690057 4.923173 22 H 4.184257 4.206673 4.301634 2.495630 2.181240 23 H 3.770835 3.256636 2.495630 4.301634 1.087334 16 17 18 19 20 16 C 0.000000 17 O 4.118781 0.000000 18 O 4.513720 2.332318 0.000000 19 C 4.843241 1.457204 1.457204 0.000000 20 H 5.854659 2.083451 2.083451 1.097996 0.000000 21 H 4.923187 2.083971 2.083971 1.097044 1.863308 22 H 1.087334 4.738255 5.306223 5.634503 6.578929 23 H 2.181240 5.306199 4.738230 5.634478 6.578903 21 22 23 21 H 0.000000 22 H 5.831964 0.000000 23 H 5.831942 2.446037 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): 1.7581490 0.8549252 0.8234147 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 367.3725010672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000418 0.000000 0.000090 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571377372524E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.88D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000418946 -0.000001792 -0.000018936 2 6 0.000625644 0.000000189 0.000110814 3 6 0.000625650 -0.000000181 0.000110814 4 6 0.000419000 0.000001802 -0.000018902 5 1 0.000037696 0.000001828 -0.000017508 6 1 0.000018719 0.000000203 0.000003118 7 1 0.000037699 -0.000001819 -0.000017495 8 1 0.000018734 -0.000000208 0.000003122 9 6 -0.000571196 -0.000001082 -0.000018516 10 1 -0.000042900 0.000000279 0.000003558 11 6 -0.000571200 0.000001066 -0.000018523 12 1 -0.000042900 -0.000000281 0.000003558 13 1 0.000055561 -0.000000334 0.000011207 14 1 0.000055562 0.000000335 0.000011208 15 6 0.000752754 0.000000681 0.000185433 16 6 0.000752765 -0.000000675 0.000185442 17 8 -0.000972678 -0.000000024 -0.000215952 18 8 -0.000972694 0.000000014 -0.000215970 19 6 -0.000683886 -0.000000004 -0.000117169 20 1 -0.000057424 -0.000000001 -0.000002899 21 1 -0.000050059 0.000000001 -0.000012110 22 1 0.000073105 0.000000455 0.000022854 23 1 0.000073103 -0.000000454 0.000022852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972694 RMS 0.000282675 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 = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001685909 at pt 96 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25755 NET REACTION COORDINATE UP TO THIS POINT = 8.75770 # 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 0.900380 -0.771385 1.508120 2 6 0 1.605020 -1.420450 0.354930 3 6 0 1.604965 1.420456 0.355029 4 6 0 0.900364 0.771283 1.508182 5 1 0 -0.151112 -1.137691 1.512548 6 1 0 1.352422 -1.138490 2.452788 7 1 0 -0.151136 1.137566 1.512666 8 1 0 1.352421 1.138321 2.452869 9 6 0 -1.057383 -0.672196 -1.248479 10 1 0 -0.564972 -1.449257 -1.791335 11 6 0 -1.057401 0.672265 -1.248436 12 1 0 -0.565010 1.449373 -1.791242 13 1 0 1.602847 2.509348 0.375023 14 1 0 1.602949 -2.509343 0.374850 15 6 0 2.188701 0.730928 -0.636712 16 6 0 2.188733 -0.730830 -0.636761 17 8 0 -1.913426 -1.166179 -0.248446 18 8 0 -1.913455 1.166161 -0.248371 19 6 0 -2.511862 -0.000037 0.388320 20 1 0 -3.588159 -0.000044 0.171237 21 1 0 -2.231978 -0.000068 1.449067 22 1 0 2.691307 -1.222918 -1.465975 23 1 0 2.691249 1.223094 -1.465896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499217 0.000000 3 C 2.574923 2.840907 0.000000 4 C 1.542669 2.574923 1.499217 0.000000 5 H 1.113478 2.122270 3.311762 2.179404 0.000000 6 H 1.109732 2.131740 3.318520 2.178043 1.773321 7 H 2.179403 3.311779 2.122272 1.113478 2.275256 8 H 2.178043 3.318504 2.131739 1.109733 2.885316 9 C 3.382531 3.196747 3.746803 3.676355 2.943006 10 H 3.673305 3.052237 4.189363 4.238493 3.344248 11 C 3.676361 3.746828 3.196729 3.382542 3.423496 12 H 4.238505 4.189387 3.052230 3.673326 4.216543 13 H 3.541268 3.929850 1.089077 2.190526 4.203716 14 H 2.190526 1.089077 3.929850 3.541268 2.500504 15 C 2.918394 2.439767 1.341547 2.502402 3.685889 16 C 2.502401 1.341547 2.439767 2.918394 3.203114 17 O 3.340492 3.578851 4.408394 3.841473 2.491517 18 O 3.841486 4.408424 3.578832 3.340507 3.393291 19 C 3.673190 4.355158 4.355131 3.673188 2.851540 20 H 4.746493 5.387058 5.387033 4.746493 3.860912 21 H 3.226466 4.235230 4.235202 3.226459 2.372387 22 H 3.500935 2.129492 3.388750 4.003740 4.118035 23 H 4.003740 3.388750 2.129492 3.500935 4.745888 6 7 8 9 10 6 H 0.000000 7 H 2.885298 0.000000 8 H 2.276811 1.773321 0.000000 9 C 4.441168 3.423513 4.773375 0.000000 10 H 4.667500 4.216554 5.327779 1.068168 0.000000 11 C 4.773378 2.943043 4.441183 1.344461 2.244566 12 H 5.327792 3.344296 4.667523 2.244566 2.898630 13 H 4.205537 2.500495 2.501974 4.453629 5.006306 14 H 2.501966 4.203735 4.205518 3.617690 3.242842 15 C 3.706629 3.203126 3.226584 3.588883 3.697172 16 C 3.226595 3.685908 3.706610 3.303771 3.071167 17 O 4.238300 3.393290 4.824270 1.406021 2.068566 18 O 4.824275 2.491553 4.238328 2.261114 3.322583 19 C 4.526676 2.851547 4.526688 2.290506 3.262133 20 H 5.559754 3.860921 5.559771 2.978625 3.884786 21 H 3.892478 2.372374 3.892488 3.017977 3.921640 22 H 4.142035 4.745911 4.767118 3.795166 3.280312 23 H 4.767140 4.118045 4.142025 4.206143 4.224967 11 12 13 14 15 11 C 0.000000 12 H 1.068168 0.000000 13 H 3.617653 3.242816 0.000000 14 H 4.453667 5.006340 5.018692 0.000000 15 C 3.303759 3.071161 2.128288 3.444666 0.000000 16 C 3.588899 3.697189 3.444666 2.128288 1.461757 17 O 2.261114 3.322583 5.124684 3.815427 4.536211 18 O 1.406021 2.068566 3.815384 5.124729 4.143419 19 C 2.290506 3.262133 4.819546 4.819592 4.866240 20 H 2.978625 3.884786 5.769326 5.769371 5.878708 21 H 3.017977 3.921640 4.707082 4.707130 4.942391 22 H 4.206168 4.224990 4.301608 2.495606 2.181239 23 H 3.795139 3.280286 2.495606 4.301608 1.087349 16 17 18 19 20 16 C 0.000000 17 O 4.143431 0.000000 18 O 4.536228 2.332341 0.000000 19 C 4.866255 1.457218 1.457218 0.000000 20 H 5.878723 2.083443 2.083443 1.097971 0.000000 21 H 4.942406 2.083948 2.083948 1.097050 1.863350 22 H 1.087349 4.763314 5.328612 5.657457 6.603604 23 H 2.181239 5.328587 4.763288 5.657432 6.603577 21 22 23 21 H 0.000000 22 H 5.850776 0.000000 23 H 5.850752 2.446012 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): 1.7600116 0.8471362 0.8157855 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 366.8912454141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000395 0.000000 0.000058 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573007944282E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344689 -0.000002121 -0.000053653 2 6 0.000554708 0.000001653 0.000078363 3 6 0.000554705 -0.000001644 0.000078358 4 6 0.000344743 0.000002128 -0.000053618 5 1 0.000032028 0.000001664 -0.000020373 6 1 0.000012376 0.000000406 -0.000000364 7 1 0.000032031 -0.000001655 -0.000020359 8 1 0.000012392 -0.000000411 -0.000000360 9 6 -0.000485880 -0.000001104 0.000025370 10 1 -0.000035282 0.000000448 0.000008087 11 6 -0.000485885 0.000001089 0.000025365 12 1 -0.000035283 -0.000000450 0.000008086 13 1 0.000048558 -0.000000387 0.000007988 14 1 0.000048560 0.000000388 0.000007990 15 6 0.000701881 0.000001575 0.000167255 16 6 0.000701895 -0.000001569 0.000167265 17 8 -0.000866517 0.000000415 -0.000166780 18 8 -0.000866530 -0.000000424 -0.000166796 19 6 -0.000645712 -0.000000003 -0.000118101 20 1 -0.000053932 -0.000000001 -0.000008852 21 1 -0.000052358 0.000000000 -0.000009796 22 1 0.000069408 0.000000610 0.000022463 23 1 0.000069405 -0.000000610 0.000022460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866530 RMS 0.000252558 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002199126 at pt 13 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25755 NET REACTION COORDINATE UP TO THIS POINT = 9.01525 # 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 0.906593 -0.771388 1.506771 2 6 0 1.615474 -1.420462 0.356202 3 6 0 1.615419 1.420468 0.356302 4 6 0 0.906578 0.771286 1.506834 5 1 0 -0.145042 -1.137347 1.507257 6 1 0 1.355038 -1.138532 2.453140 7 1 0 -0.145064 1.137224 1.507379 8 1 0 1.355041 1.138362 2.453221 9 6 0 -1.066297 -0.672195 -1.247642 10 1 0 -0.572239 -1.449239 -1.789059 11 6 0 -1.066315 0.672263 -1.247599 12 1 0 -0.572277 1.449355 -1.788966 13 1 0 1.613736 2.509353 0.376556 14 1 0 1.613839 -2.509348 0.376383 15 6 0 2.202263 0.730928 -0.633571 16 6 0 2.202295 -0.730829 -0.633620 17 8 0 -1.925736 -1.166187 -0.250584 18 8 0 -1.925766 1.166168 -0.250509 19 6 0 -2.524383 -0.000037 0.386005 20 1 0 -3.600592 -0.000044 0.168590 21 1 0 -2.244721 -0.000068 1.446814 22 1 0 2.707695 -1.222907 -1.461142 23 1 0 2.707636 1.223083 -1.461064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499206 0.000000 3 C 2.574926 2.840930 0.000000 4 C 1.542674 2.574926 1.499206 0.000000 5 H 1.113492 2.122381 3.311547 2.179171 0.000000 6 H 1.109735 2.131773 3.318585 2.178076 1.773397 7 H 2.179171 3.311564 2.122382 1.113491 2.274571 8 H 2.178076 3.318568 2.131772 1.109735 2.885126 9 C 3.389532 3.213116 3.760781 3.682800 2.941861 10 H 3.675449 3.064158 4.198052 4.240347 3.338484 11 C 3.682804 3.760806 3.213098 3.389545 3.422377 12 H 4.240358 4.198077 3.064151 3.675471 4.211727 13 H 3.541285 3.929868 1.089075 2.190543 4.203595 14 H 2.190543 1.089075 3.929868 3.541285 2.500985 15 C 2.918352 2.439764 1.341529 2.502351 3.685572 16 C 2.502351 1.341529 2.439764 2.918352 3.202905 17 O 3.356524 3.601807 4.427061 3.855428 2.502341 18 O 3.855440 4.427091 3.601788 3.356540 3.401015 19 C 3.690894 4.376861 4.376834 3.690893 2.865649 20 H 4.764496 5.409263 5.409238 4.764497 3.876379 21 H 3.244890 4.255357 4.255328 3.244885 2.388663 22 H 3.500906 2.129487 3.388746 4.003712 4.117867 23 H 4.003712 3.388746 2.129487 3.500907 4.745559 6 7 8 9 10 6 H 0.000000 7 H 2.885106 0.000000 8 H 2.276894 1.773397 0.000000 9 C 4.447035 3.422398 4.778848 0.000000 10 H 4.669817 4.211742 5.329825 1.068187 0.000000 11 C 4.778849 2.941903 4.447053 1.344458 2.244562 12 H 5.329837 3.338536 4.669842 2.244562 2.898594 13 H 4.205495 2.500975 2.501815 4.465741 5.013864 14 H 2.501806 4.203615 4.205475 3.632591 3.254521 15 C 3.706812 3.202918 3.226774 3.609615 3.712970 16 C 3.226786 3.685592 3.706791 3.326282 3.090176 17 O 4.251396 3.401018 4.835805 1.405983 2.068568 18 O 4.835808 2.502380 4.251427 2.261092 3.322578 19 C 4.540829 2.865659 4.540844 2.290548 3.262200 20 H 5.574370 3.876391 5.574389 2.979958 3.886319 21 H 3.907309 2.388652 3.907322 3.016709 3.920225 22 H 4.142270 4.745584 4.767337 3.819932 3.304047 23 H 4.767361 4.117878 4.142260 4.228498 4.243403 11 12 13 14 15 11 C 0.000000 12 H 1.068187 0.000000 13 H 3.632554 3.254494 0.000000 14 H 4.465780 5.013898 5.018701 0.000000 15 C 3.326270 3.090169 2.128266 3.444653 0.000000 16 C 3.609632 3.712987 3.444653 2.128266 1.461757 17 O 2.261092 3.322578 5.141085 3.837416 4.559177 18 O 1.405983 2.068568 3.837373 5.141130 4.168548 19 C 2.290548 3.262200 4.839541 4.839588 4.890299 20 H 2.979958 3.886318 5.790470 5.790516 5.903465 21 H 3.016709 3.920225 4.725499 4.725547 4.963670 22 H 4.228524 4.243426 4.301586 2.495586 2.181239 23 H 3.819904 3.304020 2.495587 4.301586 1.087365 16 17 18 19 20 16 C 0.000000 17 O 4.168559 0.000000 18 O 4.559195 2.332355 0.000000 19 C 4.890314 1.457233 1.457233 0.000000 20 H 5.903480 2.083444 2.083444 1.097950 0.000000 21 H 4.963685 2.083926 2.083926 1.097054 1.863396 22 H 1.087365 4.789295 5.351847 5.681725 6.629170 23 H 2.181239 5.351822 4.789268 5.681699 6.629144 21 22 23 21 H 0.000000 22 H 5.871794 0.000000 23 H 5.871770 2.445990 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): 1.7624652 0.8395850 0.8082638 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 366.4293467546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000370 0.000000 0.000025 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574472381912E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280010 -0.000002569 -0.000082917 2 6 0.000493298 0.000003323 0.000051536 3 6 0.000493289 -0.000003316 0.000051527 4 6 0.000280064 0.000002575 -0.000082880 5 1 0.000027338 0.000001602 -0.000022916 6 1 0.000006638 0.000000618 -0.000003532 7 1 0.000027339 -0.000001593 -0.000022902 8 1 0.000006655 -0.000000622 -0.000003527 9 6 -0.000412197 -0.000001107 0.000061707 10 1 -0.000028816 0.000000665 0.000011922 11 6 -0.000412198 0.000001093 0.000061704 12 1 -0.000028817 -0.000000666 0.000011921 13 1 0.000042690 -0.000000499 0.000005442 14 1 0.000042692 0.000000500 0.000005445 15 6 0.000653841 0.000002639 0.000151646 16 6 0.000653860 -0.000002633 0.000151659 17 8 -0.000772860 0.000001011 -0.000125918 18 8 -0.000772874 -0.000001019 -0.000125932 19 6 -0.000607631 -0.000000002 -0.000116963 20 1 -0.000050033 0.000000000 -0.000013236 21 1 -0.000053537 0.000000000 -0.000008317 22 1 0.000065626 0.000000808 0.000022268 23 1 0.000065622 -0.000000807 0.000022264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772874 RMS 0.000226629 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 = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003027763 at pt 13 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25754 NET REACTION COORDINATE UP TO THIS POINT = 9.27279 # 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 0.912135 -0.771391 1.504701 2 6 0 1.625773 -1.420472 0.357093 3 6 0 1.625717 1.420478 0.357192 4 6 0 0.912121 0.771289 1.504765 5 1 0 -0.139623 -1.137030 1.500831 6 1 0 1.356580 -1.138565 2.452947 7 1 0 -0.139643 1.136909 1.500956 8 1 0 1.356587 1.138393 2.453029 9 6 0 -1.074640 -0.672193 -1.246009 10 1 0 -0.578667 -1.449222 -1.785733 11 6 0 -1.074658 0.672261 -1.245965 12 1 0 -0.578705 1.449338 -1.785640 13 1 0 1.624368 2.509357 0.377656 14 1 0 1.624472 -2.509352 0.377484 15 6 0 2.216271 0.730928 -0.630444 16 6 0 2.216303 -0.730829 -0.630493 17 8 0 -1.937922 -1.166190 -0.252323 18 8 0 -1.937952 1.166171 -0.252248 19 6 0 -2.537417 -0.000037 0.383499 20 1 0 -3.613327 -0.000044 0.164685 21 1 0 -2.259025 -0.000068 1.444644 22 1 0 2.724973 -1.222896 -1.456036 23 1 0 2.724912 1.223073 -1.455959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499196 0.000000 3 C 2.574930 2.840950 0.000000 4 C 1.542679 2.574930 1.499196 0.000000 5 H 1.113509 2.122521 3.311371 2.178959 0.000000 6 H 1.109738 2.131793 3.318633 2.178103 1.773457 7 H 2.178958 3.311391 2.122523 1.113508 2.273939 8 H 2.178104 3.318613 2.131791 1.109739 2.884939 9 C 3.394631 3.228325 3.773785 3.687495 2.938615 10 H 3.675446 3.074424 4.205546 4.240341 3.330424 11 C 3.687498 3.773811 3.228307 3.394645 3.419461 12 H 4.240352 4.205572 3.074417 3.675470 4.205114 13 H 3.541301 3.929883 1.089072 2.190560 4.203490 14 H 2.190560 1.089072 3.929883 3.541300 2.501440 15 C 2.918317 2.439762 1.341514 2.502310 3.685354 16 C 2.502310 1.341514 2.439762 2.918317 3.202800 17 O 3.371324 3.624357 4.445434 3.868324 2.511629 18 O 3.868335 4.445465 3.624338 3.371342 3.407640 19 C 3.708300 4.398918 4.398891 3.708301 2.879340 20 H 4.782303 5.431647 5.431622 4.782306 3.891611 21 H 3.264169 4.276911 4.276882 3.264165 2.405765 22 H 3.500886 2.129487 3.388744 4.003692 4.117808 23 H 4.003692 3.388744 2.129487 3.500886 4.745339 6 7 8 9 10 6 H 0.000000 7 H 2.884918 0.000000 8 H 2.276957 1.773457 0.000000 9 C 4.450911 3.419486 4.782465 0.000000 10 H 4.669914 4.205132 5.329921 1.068207 0.000000 11 C 4.782464 2.938660 4.450931 1.344454 2.244560 12 H 5.329933 3.330480 4.669942 2.244560 2.898560 13 H 4.205458 2.501430 2.501684 4.476963 5.020355 14 H 2.501674 4.203511 4.205436 3.646380 3.264537 15 C 3.706936 3.202814 3.226901 3.630119 3.728193 16 C 3.226914 3.685377 3.706914 3.348523 3.108461 17 O 4.262979 3.407647 4.846011 1.405951 2.068581 18 O 4.846012 2.511672 4.263014 2.261073 3.322577 19 C 4.554347 2.879353 4.554365 2.290591 3.262270 20 H 5.588590 3.891627 5.588613 2.981069 3.887597 21 H 3.922429 2.405757 3.922446 3.015648 3.919055 22 H 4.142435 4.745367 4.767490 3.845054 3.327756 23 H 4.767516 4.117820 4.142423 4.251201 4.261871 11 12 13 14 15 11 C 0.000000 12 H 1.068207 0.000000 13 H 3.646342 3.264510 0.000000 14 H 4.477002 5.020390 5.018709 0.000000 15 C 3.348510 3.108453 2.128245 3.444642 0.000000 16 C 3.630137 3.728212 3.444642 2.128245 1.461757 17 O 2.261073 3.322577 5.157173 3.858937 4.582505 18 O 1.405951 2.068581 3.858893 5.157218 4.194048 19 C 2.290590 3.262270 4.859789 4.859837 4.915276 20 H 2.981069 3.887596 5.811703 5.811750 5.928808 21 H 3.015648 3.919055 4.745147 4.745196 4.986845 22 H 4.251228 4.261896 4.301566 2.495570 2.181240 23 H 3.845025 3.327728 2.495570 4.301566 1.087380 16 17 18 19 20 16 C 0.000000 17 O 4.194060 0.000000 18 O 4.582523 2.332361 0.000000 19 C 4.915292 1.457249 1.457249 0.000000 20 H 5.928823 2.083452 2.083452 1.097935 0.000000 21 H 4.986860 2.083902 2.083902 1.097056 1.863445 22 H 1.087380 4.816090 5.375837 5.707190 6.655535 23 H 2.181240 5.375810 4.816063 5.707163 6.655507 21 22 23 21 H 0.000000 22 H 5.894870 0.000000 23 H 5.894845 2.445969 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): 1.7655155 0.8323002 0.8008820 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 365.9890396878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575794750949E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.45D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224421 -0.000003118 -0.000107001 2 6 0.000439907 0.000005185 0.000029446 3 6 0.000439892 -0.000005178 0.000029432 4 6 0.000224475 0.000003121 -0.000106964 5 1 0.000023577 0.000001610 -0.000025011 6 1 0.000001591 0.000000843 -0.000006434 7 1 0.000023577 -0.000001601 -0.000024995 8 1 0.000001610 -0.000000847 -0.000006427 9 6 -0.000349248 -0.000001091 0.000091060 10 1 -0.000023436 0.000000921 0.000015095 11 6 -0.000349253 0.000001080 0.000091056 12 1 -0.000023436 -0.000000922 0.000015094 13 1 0.000037699 -0.000000650 0.000003417 14 1 0.000037702 0.000000651 0.000003420 15 6 0.000608820 0.000003852 0.000138592 16 6 0.000608843 -0.000003847 0.000138608 17 8 -0.000690497 0.000001771 -0.000092422 18 8 -0.000690509 -0.000001778 -0.000092435 19 6 -0.000569816 -0.000000002 -0.000114199 20 1 -0.000045763 0.000000000 -0.000016267 21 1 -0.000053780 0.000000000 -0.000007615 22 1 0.000061814 0.000001043 0.000022277 23 1 0.000061810 -0.000001043 0.000022272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690509 RMS 0.000204374 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004170294 at pt 17 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25754 NET REACTION COORDINATE UP TO THIS POINT = 9.53033 # 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 0.916976 -0.771393 1.501911 2 6 0 1.635884 -1.420480 0.357612 3 6 0 1.635828 1.420487 0.357711 4 6 0 0.916964 0.771291 1.501976 5 1 0 -0.134878 -1.136738 1.493260 6 1 0 1.357007 -1.138589 2.452211 7 1 0 -0.134897 1.136619 1.493389 8 1 0 1.357019 1.138415 2.452293 9 6 0 -1.082393 -0.672192 -1.243600 10 1 0 -0.584246 -1.449205 -1.781384 11 6 0 -1.082410 0.672259 -1.243556 12 1 0 -0.584284 1.449320 -1.781291 13 1 0 1.634732 2.509361 0.378346 14 1 0 1.634837 -2.509356 0.378175 15 6 0 2.230661 0.730928 -0.627332 16 6 0 2.230694 -0.730829 -0.627381 17 8 0 -1.949941 -1.166190 -0.253673 18 8 0 -1.949971 1.166172 -0.253598 19 6 0 -2.550865 -0.000037 0.380838 20 1 0 -3.626277 -0.000044 0.159651 21 1 0 -2.274701 -0.000068 1.442567 22 1 0 2.743059 -1.222886 -1.450661 23 1 0 2.742997 1.223063 -1.450584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499187 0.000000 3 C 2.574933 2.840967 0.000000 4 C 1.542684 2.574932 1.499188 0.000000 5 H 1.113530 2.122688 3.311234 2.178766 0.000000 6 H 1.109743 2.131801 3.318665 2.178125 1.773503 7 H 2.178765 3.311255 2.122689 1.113529 2.273357 8 H 2.178125 3.318644 2.131800 1.109743 2.884757 9 C 3.397815 3.242352 3.785792 3.690427 2.933255 10 H 3.673299 3.083035 4.211839 4.238477 3.320069 11 C 3.690429 3.785819 3.242333 3.397830 3.414740 12 H 4.238486 4.211865 3.083028 3.673324 4.196706 13 H 3.541316 3.929896 1.089070 2.190576 4.203402 14 H 2.190576 1.089070 3.929896 3.541315 2.501876 15 C 2.918289 2.439761 1.341502 2.502276 3.685222 16 C 2.502276 1.341502 2.439760 2.918289 3.202781 17 O 3.384841 3.646433 4.463454 3.880113 2.519343 18 O 3.880123 4.463486 3.646413 3.384861 3.413132 19 C 3.725281 4.421207 4.421179 3.725283 2.892501 20 H 4.799770 5.454096 5.454070 4.799774 3.906462 21 H 3.284094 4.299695 4.299666 3.284090 2.423517 22 H 3.500873 2.129491 3.388745 4.003678 4.117841 23 H 4.003678 3.388745 2.129491 3.500873 4.745213 6 7 8 9 10 6 H 0.000000 7 H 2.884733 0.000000 8 H 2.277004 1.773503 0.000000 9 C 4.452776 3.414769 4.784208 0.000000 10 H 4.667791 4.196729 5.328068 1.068229 0.000000 11 C 4.784206 2.933306 4.452799 1.344451 2.244557 12 H 5.328079 3.320130 4.667821 2.244557 2.898526 13 H 4.205423 2.501864 2.501574 4.487287 5.025787 14 H 2.501563 4.203426 4.205399 3.659052 3.272910 15 C 3.707013 3.202796 3.226978 3.650322 3.742795 16 C 3.226992 3.685247 3.706989 3.370416 3.125968 17 O 4.272993 3.413142 4.854836 1.405927 2.068603 18 O 4.854836 2.519391 4.273032 2.261056 3.322579 19 C 4.567094 2.892518 4.567117 2.290633 3.262343 20 H 5.602253 3.906481 5.602279 2.981986 3.888654 21 H 3.937629 2.423511 3.937649 3.014771 3.918099 22 H 4.142542 4.745243 4.767588 3.870429 3.351352 23 H 4.767618 4.117854 4.142529 4.274160 4.280303 11 12 13 14 15 11 C 0.000000 12 H 1.068229 0.000000 13 H 3.659012 3.272881 0.000000 14 H 4.487328 5.025824 5.018716 0.000000 15 C 3.370403 3.125960 2.128225 3.444632 0.000000 16 C 3.650341 3.742815 3.444632 2.128225 1.461757 17 O 2.261056 3.322579 5.172910 3.879942 4.606095 18 O 1.405926 2.068603 3.879897 5.172957 4.219810 19 C 2.290633 3.262343 4.880195 4.880244 4.941023 20 H 2.981986 3.888654 5.832937 5.832985 5.954610 21 H 3.014771 3.918099 4.765865 4.765915 5.011699 22 H 4.274188 4.280329 4.301549 2.495556 2.181241 23 H 3.870399 3.351322 2.495556 4.301549 1.087396 16 17 18 19 20 16 C 0.000000 17 O 4.219822 0.000000 18 O 4.606114 2.332362 0.000000 19 C 4.941039 1.457267 1.457267 0.000000 20 H 5.954626 2.083467 2.083467 1.097922 0.000000 21 H 5.011715 2.083877 2.083877 1.097058 1.863500 22 H 1.087396 4.843578 5.400472 5.733706 6.682581 23 H 2.181241 5.400444 4.843549 5.733678 6.682552 21 22 23 21 H 0.000000 22 H 5.919796 0.000000 23 H 5.919770 2.445949 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): 1.7691550 0.8253027 0.7936679 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 365.5719215415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000318 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.576995656218E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177333 -0.000003737 -0.000126182 2 6 0.000393374 0.000007196 0.000011426 3 6 0.000393354 -0.000007189 0.000011407 4 6 0.000177388 0.000003737 -0.000126143 5 1 0.000020668 0.000001662 -0.000026586 6 1 -0.000002723 0.000001080 -0.000009081 7 1 0.000020666 -0.000001652 -0.000026570 8 1 -0.000002703 -0.000001084 -0.000009073 9 6 -0.000296146 -0.000001068 0.000113895 10 1 -0.000019064 0.000001204 0.000017620 11 6 -0.000296149 0.000001058 0.000113892 12 1 -0.000019064 -0.000001206 0.000017620 13 1 0.000033408 -0.000000828 0.000001809 14 1 0.000033413 0.000000829 0.000001813 15 6 0.000566728 0.000005173 0.000127924 16 6 0.000566755 -0.000005170 0.000127943 17 8 -0.000618115 0.000002657 -0.000065341 18 8 -0.000618128 -0.000002662 -0.000065353 19 6 -0.000532496 -0.000000001 -0.000110214 20 1 -0.000041234 0.000000000 -0.000018169 21 1 -0.000053256 0.000000000 -0.000007556 22 1 0.000057998 0.000001309 0.000022464 23 1 0.000057994 -0.000001307 0.000022458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618128 RMS 0.000185263 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005658195 at pt 17 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25755 NET REACTION COORDINATE UP TO THIS POINT = 9.78788 # 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 0.921115 -0.771395 1.498427 2 6 0 1.645781 -1.420487 0.357779 3 6 0 1.645724 1.420494 0.357877 4 6 0 0.921103 0.771294 1.498493 5 1 0 -0.130805 -1.136470 1.484584 6 1 0 1.356331 -1.138605 2.450942 7 1 0 -0.130821 1.136353 1.484719 8 1 0 1.356348 1.138429 2.451024 9 6 0 -1.089562 -0.672190 -1.240462 10 1 0 -0.589007 -1.449187 -1.776075 11 6 0 -1.089579 0.672257 -1.240419 12 1 0 -0.589046 1.449302 -1.775983 13 1 0 1.644810 2.509364 0.378649 14 1 0 1.644917 -2.509359 0.378479 15 6 0 2.245364 0.730928 -0.624230 16 6 0 2.245398 -0.730829 -0.624278 17 8 0 -1.961755 -1.166189 -0.254653 18 8 0 -1.961786 1.166170 -0.254579 19 6 0 -2.564621 -0.000037 0.378060 20 1 0 -3.639352 -0.000044 0.153637 21 1 0 -2.291535 -0.000068 1.440587 22 1 0 2.761861 -1.222878 -1.445020 23 1 0 2.761796 1.223054 -1.444945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499180 0.000000 3 C 2.574935 2.840981 0.000000 4 C 1.542689 2.574935 1.499180 0.000000 5 H 1.113555 2.122879 3.311131 2.178592 0.000000 6 H 1.109749 2.131800 3.318683 2.178141 1.773534 7 H 2.178591 3.311154 2.122881 1.113555 2.272823 8 H 2.178141 3.318660 2.131798 1.109749 2.884579 9 C 3.399142 3.255214 3.796815 3.691651 2.925858 10 H 3.669091 3.090054 4.216972 4.234827 3.307513 11 C 3.691652 3.796842 3.255195 3.399160 3.408281 12 H 4.234836 4.216999 3.090046 3.669119 4.186585 13 H 3.541330 3.929907 1.089068 2.190591 4.203333 14 H 2.190591 1.089068 3.929907 3.541330 2.502295 15 C 2.918267 2.439760 1.341493 2.502248 3.685166 16 C 2.502248 1.341493 2.439760 2.918267 3.202840 17 O 3.397070 3.667977 4.481074 3.890788 2.525512 18 O 3.890797 4.481107 3.667957 3.397092 3.417504 19 C 3.741733 4.443599 4.443571 3.741737 2.905054 20 H 4.816773 5.476492 5.476466 4.816778 3.920815 21 H 3.304453 4.323486 4.323456 3.304451 2.441742 22 H 3.500866 2.129499 3.388748 4.003670 4.117956 23 H 4.003670 3.388748 2.129499 3.500866 4.745170 6 7 8 9 10 6 H 0.000000 7 H 2.884553 0.000000 8 H 2.277035 1.773534 0.000000 9 C 4.452684 3.408316 4.784128 0.000000 10 H 4.663526 4.186613 5.324334 1.068252 0.000000 11 C 4.784124 2.925914 4.452710 1.344447 2.244555 12 H 5.324344 3.307579 4.663559 2.244555 2.898489 13 H 4.205389 2.502282 2.501482 4.496731 5.030199 14 H 2.501470 4.203359 4.205362 3.670631 3.279708 15 C 3.707050 3.202857 3.227010 3.670178 3.756769 16 C 3.227026 3.685194 3.707023 3.391913 3.142694 17 O 4.281436 3.417518 4.862279 1.405907 2.068635 18 O 4.862276 2.525564 4.281480 2.261041 3.322584 19 C 4.578978 2.905075 4.579005 2.290677 3.262419 20 H 5.615228 3.920838 5.615259 2.982737 3.889525 21 H 3.952722 2.441738 3.952748 3.014052 3.917329 22 H 4.142600 4.745203 4.767640 3.895966 3.374778 23 H 4.767672 4.117970 4.142586 4.297292 4.298652 11 12 13 14 15 11 C 0.000000 12 H 1.068252 0.000000 13 H 3.670590 3.279677 0.000000 14 H 4.496774 5.030237 5.018722 0.000000 15 C 3.391899 3.142685 2.128207 3.444622 0.000000 16 C 3.670198 3.756789 3.444622 2.128207 1.461758 17 O 2.261041 3.322584 5.188263 3.900391 4.629848 18 O 1.405907 2.068634 3.900344 5.188312 4.245726 19 C 2.290677 3.262419 4.900654 4.900705 4.967378 20 H 2.982737 3.889525 5.854070 5.854119 5.980742 21 H 3.014052 3.917328 4.787460 4.787512 5.037984 22 H 4.297323 4.298680 4.301534 2.495545 2.181243 23 H 3.895934 3.374747 2.495545 4.301534 1.087411 16 17 18 19 20 16 C 0.000000 17 O 4.245738 0.000000 18 O 4.629868 2.332359 0.000000 19 C 4.967395 1.457286 1.457286 0.000000 20 H 5.980759 2.083489 2.083489 1.097913 0.000000 21 H 5.038000 2.083850 2.083850 1.097060 1.863559 22 H 1.087411 4.871625 5.425637 5.761108 6.710182 23 H 2.181243 5.425607 4.871595 5.761078 6.710152 21 22 23 21 H 0.000000 22 H 5.946327 0.000000 23 H 5.946300 2.445932 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): 1.7733608 0.8186033 0.7866421 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 365.1787167559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000292 0.000000 -0.000068 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) = -0.578092216069E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138117 -0.000004392 -0.000140727 2 6 0.000352759 0.000009294 -0.000003034 3 6 0.000352733 -0.000009289 -0.000003059 4 6 0.000138172 0.000004388 -0.000140687 5 1 0.000018504 0.000001734 -0.000027610 6 1 -0.000006292 0.000001321 -0.000011459 7 1 0.000018500 -0.000001724 -0.000027594 8 1 -0.000006271 -0.000001325 -0.000011449 9 6 -0.000251959 -0.000001039 0.000130631 10 1 -0.000015604 0.000001493 0.000019507 11 6 -0.000251964 0.000001031 0.000130628 12 1 -0.000015604 -0.000001494 0.000019506 13 1 0.000029694 -0.000001020 0.000000543 14 1 0.000029700 0.000001021 0.000000548 15 6 0.000527290 0.000006569 0.000119359 16 6 0.000527323 -0.000006568 0.000119380 17 8 -0.000554448 0.000003606 -0.000043783 18 8 -0.000554458 -0.000003609 -0.000043795 19 6 -0.000495864 0.000000000 -0.000105342 20 1 -0.000036601 0.000000000 -0.000019154 21 1 -0.000052100 0.000000000 -0.000007960 22 1 0.000054189 0.000001593 0.000022780 23 1 0.000054184 -0.000001591 0.000022772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554458 RMS 0.000168768 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 = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007486186 at pt 17 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 10.04544 # 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 0.924577 -0.771397 1.494292 2 6 0 1.655446 -1.420493 0.357620 3 6 0 1.655388 1.420500 0.357718 4 6 0 0.924567 0.771296 1.494359 5 1 0 -0.127370 -1.136226 1.474885 6 1 0 1.354607 -1.138614 2.449165 7 1 0 -0.127384 1.136112 1.475025 8 1 0 1.354630 1.138435 2.449248 9 6 0 -1.096182 -0.672188 -1.236667 10 1 0 -0.593021 -1.449168 -1.769906 11 6 0 -1.096200 0.672255 -1.236624 12 1 0 -0.593059 1.449282 -1.769813 13 1 0 1.654593 2.509367 0.378596 14 1 0 1.654703 -2.509361 0.378427 15 6 0 2.260315 0.730929 -0.621128 16 6 0 2.260350 -0.730830 -0.621176 17 8 0 -1.973339 -1.166185 -0.255293 18 8 0 -1.973370 1.166167 -0.255219 19 6 0 -2.578580 -0.000037 0.375199 20 1 0 -3.652466 -0.000044 0.146806 21 1 0 -2.309300 -0.000068 1.438700 22 1 0 2.781275 -1.222870 -1.439118 23 1 0 2.781208 1.223046 -1.439044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499173 0.000000 3 C 2.574937 2.840994 0.000000 4 C 1.542693 2.574937 1.499173 0.000000 5 H 1.113584 2.123092 3.311063 2.178438 0.000000 6 H 1.109755 2.131789 3.318688 2.178151 1.773551 7 H 2.178437 3.311089 2.123094 1.113583 2.272339 8 H 2.178152 3.318661 2.131787 1.109755 2.884405 9 C 3.398742 3.266982 3.806908 3.691284 2.916581 10 H 3.662986 3.095608 4.221033 4.229534 3.292936 11 C 3.691283 3.806936 3.266961 3.398762 3.400223 12 H 4.229542 4.221062 3.095599 3.663015 4.174900 13 H 3.541344 3.929916 1.089067 2.190607 4.203283 14 H 2.190607 1.089067 3.929916 3.541343 2.502699 15 C 2.918250 2.439761 1.341486 2.502227 3.685183 16 C 2.502227 1.341486 2.439761 2.918250 3.202970 17 O 3.408053 3.688959 4.498265 3.900382 2.530221 18 O 3.900390 4.498299 3.688938 3.408077 3.420817 19 C 3.757588 4.465980 4.465951 3.757594 2.916961 20 H 4.833221 5.498732 5.498704 4.833229 3.934591 21 H 3.325057 4.348052 4.348021 3.325056 2.460282 22 H 3.500864 2.129510 3.388752 4.003667 4.118146 23 H 4.003666 3.388753 2.129510 3.500864 4.745205 6 7 8 9 10 6 H 0.000000 7 H 2.884376 0.000000 8 H 2.277049 1.773551 0.000000 9 C 4.450762 3.400264 4.782343 0.000000 10 H 4.657280 4.174933 5.318862 1.068276 0.000000 11 C 4.782336 2.916643 4.450791 1.344443 2.244552 12 H 5.318871 3.293008 4.657316 2.244552 2.898451 13 H 4.205355 2.502684 2.501406 4.505344 5.033669 14 H 2.501392 4.203313 4.205325 3.681182 3.285057 15 C 3.707047 3.202989 3.227001 3.689674 3.770150 16 C 3.227019 3.685214 3.707018 3.413001 3.158688 17 O 4.288366 3.420837 4.868388 1.405892 2.068673 18 O 4.868382 2.530279 4.288415 2.261028 3.322592 19 C 4.589950 2.916987 4.589982 2.290721 3.262499 20 H 5.627431 3.934618 5.627467 2.983348 3.890238 21 H 3.967561 2.460281 3.967591 3.013468 3.916715 22 H 4.142611 4.745242 4.767647 3.921595 3.398014 23 H 4.767683 4.118163 4.142595 4.320535 4.316899 11 12 13 14 15 11 C 0.000000 12 H 1.068276 0.000000 13 H 3.681138 3.285024 0.000000 14 H 4.505390 5.033709 5.018728 0.000000 15 C 3.412985 3.158679 2.128189 3.444613 0.000000 16 C 3.689695 3.770172 3.444613 2.128189 1.461759 17 O 2.261028 3.322592 5.203210 3.920257 4.653676 18 O 1.405892 2.068673 3.920208 5.203261 4.271699 19 C 2.290721 3.262499 4.921064 4.921117 4.994185 20 H 2.983348 3.890238 5.875011 5.875063 6.007081 21 H 3.013468 3.916715 4.809733 4.809787 5.065435 22 H 4.320568 4.316930 4.301521 2.495535 2.181246 23 H 3.921560 3.397980 2.495535 4.301521 1.087426 16 17 18 19 20 16 C 0.000000 17 O 4.271712 0.000000 18 O 4.653698 2.332352 0.000000 19 C 4.994202 1.457305 1.457305 0.000000 20 H 6.007099 2.083515 2.083515 1.097905 0.000000 21 H 5.065452 2.083822 2.083822 1.097062 1.863622 22 H 1.087426 4.900103 5.451216 5.789223 6.738210 23 H 2.181246 5.451185 4.900071 5.789191 6.738177 21 22 23 21 H 0.000000 22 H 5.974197 0.000000 23 H 5.974169 2.445916 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): 1.7780965 0.8121999 0.7798152 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 364.8091298881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000268 0.000000 -0.000095 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579098156343E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.86D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106117 -0.000005039 -0.000150878 2 6 0.000317257 0.000011400 -0.000014345 3 6 0.000317228 -0.000011396 -0.000014377 4 6 0.000106171 0.000005032 -0.000150837 5 1 0.000016965 0.000001805 -0.000028078 6 1 -0.000009120 0.000001556 -0.000013534 7 1 0.000016958 -0.000001794 -0.000028062 8 1 -0.000009098 -0.000001560 -0.000013522 9 6 -0.000215727 -0.000001008 0.000141665 10 1 -0.000012947 0.000001765 0.000020759 11 6 -0.000215730 0.000001002 0.000141663 12 1 -0.000012947 -0.000001766 0.000020759 13 1 0.000026461 -0.000001216 -0.000000435 14 1 0.000026468 0.000001217 -0.000000429 15 6 0.000490137 0.000007986 0.000112551 16 6 0.000490175 -0.000007985 0.000112575 17 8 -0.000498310 0.000004532 -0.000026953 18 8 -0.000498321 -0.000004533 -0.000026964 19 6 -0.000460065 0.000000001 -0.000099823 20 1 -0.000032026 0.000000000 -0.000019405 21 1 -0.000050415 0.000000000 -0.000008632 22 1 0.000050388 0.000001881 0.000023156 23 1 0.000050383 -0.000001880 0.000023147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498321 RMS 0.000154380 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 = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009596069 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25757 NET REACTION COORDINATE UP TO THIS POINT = 10.30301 # 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 0.927416 -0.771399 1.489571 2 6 0 1.664875 -1.420499 0.357173 3 6 0 1.664816 1.420505 0.357270 4 6 0 0.927409 0.771298 1.489639 5 1 0 -0.124514 -1.136007 1.464274 6 1 0 1.351930 -1.138614 2.446919 7 1 0 -0.124527 1.135896 1.464420 8 1 0 1.351960 1.138432 2.447002 9 6 0 -1.102316 -0.672186 -1.232308 10 1 0 -0.596390 -1.449147 -1.763003 11 6 0 -1.102334 0.672253 -1.232265 12 1 0 -0.596429 1.449262 -1.762910 13 1 0 1.664079 2.509369 0.378224 14 1 0 1.664191 -2.509364 0.378057 15 6 0 2.275456 0.730930 -0.618012 16 6 0 2.275492 -0.730831 -0.618058 17 8 0 -1.984683 -1.166180 -0.255631 18 8 0 -1.984714 1.166162 -0.255557 19 6 0 -2.592647 -0.000037 0.372291 20 1 0 -3.665545 -0.000044 0.139325 21 1 0 -2.327773 -0.000067 1.436899 22 1 0 2.801200 -1.222863 -1.432959 23 1 0 2.801131 1.223039 -1.432887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499167 0.000000 3 C 2.574939 2.841004 0.000000 4 C 1.542697 2.574939 1.499167 0.000000 5 H 1.113614 2.123328 3.311030 2.178302 0.000000 6 H 1.109763 2.131768 3.318678 2.178156 1.773552 7 H 2.178300 3.311058 2.123330 1.113614 2.271904 8 H 2.178157 3.318649 2.131765 1.109763 2.884234 9 C 3.396805 3.277768 3.816167 3.689502 2.905646 10 H 3.655210 3.099884 4.224158 4.222797 3.276589 11 C 3.689500 3.816197 3.277746 3.396826 3.390760 12 H 4.222804 4.224188 3.099873 3.655242 4.161855 13 H 3.541357 3.929924 1.089066 2.190621 4.203254 14 H 2.190621 1.089066 3.929924 3.541356 2.503087 15 C 2.918237 2.439762 1.341481 2.502210 3.685271 16 C 2.502210 1.341481 2.439762 2.918237 3.203171 17 O 3.417880 3.709376 4.515022 3.908972 2.533615 18 O 3.908979 4.515058 3.709355 3.417906 3.423177 19 C 3.772819 4.488255 4.488224 3.772826 2.928231 20 H 4.849067 5.520736 5.520707 4.849076 3.947759 21 H 3.345742 4.373176 4.373144 3.345743 2.479004 22 H 3.500866 2.129522 3.388758 4.003667 4.118410 23 H 4.003667 3.388758 2.129522 3.500866 4.745318 6 7 8 9 10 6 H 0.000000 7 H 2.884202 0.000000 8 H 2.277046 1.773552 0.000000 9 C 4.447200 3.390807 4.779030 0.000000 10 H 4.649282 4.161894 5.311852 1.068301 0.000000 11 C 4.779021 2.905716 4.447234 1.344438 2.244549 12 H 5.311860 3.276667 4.649322 2.244549 2.898409 13 H 4.205320 2.503070 2.501345 4.513208 5.036310 14 H 2.501330 4.203286 4.205287 3.690808 3.289137 15 C 3.707006 3.203191 3.226951 3.708832 3.783019 16 C 3.226971 3.685305 3.706973 3.433704 3.174048 17 O 4.293893 3.423202 4.873258 1.405881 2.068719 18 O 4.873249 2.533680 4.293947 2.261015 3.322601 19 C 4.600014 2.928261 4.600051 2.290766 3.262582 20 H 5.638828 3.947791 5.638870 2.983839 3.890817 21 H 3.982040 2.479005 3.982076 3.012998 3.916234 22 H 4.142576 4.745358 4.767610 3.947270 3.421075 23 H 4.767650 4.118428 4.142558 4.343846 4.335055 11 12 13 14 15 11 C 0.000000 12 H 1.068301 0.000000 13 H 3.690760 3.289100 0.000000 14 H 4.513256 5.036354 5.018733 0.000000 15 C 3.433688 3.174037 2.128171 3.444604 0.000000 16 C 3.708854 3.783043 3.444604 2.128171 1.461760 17 O 2.261015 3.322601 5.217748 3.939541 4.677513 18 O 1.405881 2.068718 3.939489 5.217803 4.297656 19 C 2.290766 3.262582 4.941344 4.941399 5.021298 20 H 2.983839 3.890817 5.895687 5.895741 6.033521 21 H 3.012998 3.916234 4.832489 4.832546 5.093794 22 H 4.343883 4.335089 4.301509 2.495526 2.181250 23 H 3.947233 3.421038 2.495526 4.301509 1.087441 16 17 18 19 20 16 C 0.000000 17 O 4.297670 0.000000 18 O 4.677536 2.332342 0.000000 19 C 5.021317 1.457325 1.457325 0.000000 20 H 6.033539 2.083545 2.083545 1.097899 0.000000 21 H 5.093811 2.083792 2.083791 1.097064 1.863688 22 H 1.087441 4.928893 5.477106 5.817888 6.766547 23 H 2.181250 5.477071 4.928859 5.817854 6.766511 21 22 23 21 H 0.000000 22 H 6.003139 0.000000 23 H 6.003109 2.445902 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): 1.7833131 0.8060775 0.7731874 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 364.4618153639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000245 0.000000 -0.000118 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) = -0.580024041431E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.21D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080674 -0.000005642 -0.000156868 2 6 0.000286156 0.000013435 -0.000022850 3 6 0.000286119 -0.000013433 -0.000022889 4 6 0.000080726 0.000005630 -0.000156825 5 1 0.000015926 0.000001864 -0.000028000 6 1 -0.000011223 0.000001775 -0.000015269 7 1 0.000015917 -0.000001852 -0.000027983 8 1 -0.000011200 -0.000001777 -0.000015255 9 6 -0.000186472 -0.000000970 0.000147409 10 1 -0.000010977 0.000001999 0.000021390 11 6 -0.000186474 0.000000966 0.000147409 12 1 -0.000010977 -0.000001999 0.000021390 13 1 0.000023637 -0.000001407 -0.000001166 14 1 0.000023644 0.000001408 -0.000001159 15 6 0.000454857 0.000009369 0.000107119 16 6 0.000454897 -0.000009371 0.000107146 17 8 -0.000448648 0.000005362 -0.000014169 18 8 -0.000448657 -0.000005361 -0.000014179 19 6 -0.000425171 0.000000002 -0.000093820 20 1 -0.000027659 0.000000000 -0.000019070 21 1 -0.000048274 0.000000001 -0.000009391 22 1 0.000046592 0.000002162 0.000023521 23 1 0.000046587 -0.000002160 0.000023510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454897 RMS 0.000141632 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 = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011921569 at pt 34 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25759 NET REACTION COORDINATE UP TO THIS POINT = 10.56060 # 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 0.929710 -0.771401 1.484339 2 6 0 1.674078 -1.420503 0.356480 3 6 0 1.674017 1.420510 0.356576 4 6 0 0.929704 0.771300 1.484409 5 1 0 -0.122156 -1.135814 1.452885 6 1 0 1.348428 -1.138604 2.444250 7 1 0 -0.122166 1.135705 1.453039 8 1 0 1.348466 1.138420 2.444333 9 6 0 -1.108047 -0.672183 -1.227491 10 1 0 -0.599248 -1.449125 -1.755512 11 6 0 -1.108065 0.672250 -1.227448 12 1 0 -0.599286 1.449240 -1.755420 13 1 0 1.673281 2.509371 0.377574 14 1 0 1.673397 -2.509366 0.377410 15 6 0 2.290739 0.730931 -0.614864 16 6 0 2.290777 -0.730832 -0.614909 17 8 0 -1.995789 -1.166175 -0.255707 18 8 0 -1.995821 1.166156 -0.255634 19 6 0 -2.606745 -0.000037 0.369362 20 1 0 -3.678531 -0.000044 0.131358 21 1 0 -2.346744 -0.000067 1.435174 22 1 0 2.821542 -1.222857 -1.426548 23 1 0 2.821469 1.223033 -1.426479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499161 0.000000 3 C 2.574940 2.841013 0.000000 4 C 1.542701 2.574940 1.499161 0.000000 5 H 1.113646 2.123584 3.311031 2.178184 0.000000 6 H 1.109772 2.131736 3.318653 2.178155 1.773536 7 H 2.178182 3.311063 2.123587 1.113645 2.271519 8 H 2.178156 3.318620 2.131734 1.109772 2.884066 9 C 3.393571 3.287730 3.824725 3.686526 2.893329 10 H 3.646046 3.103118 4.226518 4.214862 3.258772 11 C 3.686522 3.824757 3.287706 3.393594 3.380133 12 H 4.214868 4.226550 3.103105 3.646080 4.147695 13 H 3.541369 3.929931 1.089064 2.190635 4.203244 14 H 2.190635 1.089064 3.929931 3.541369 2.503458 15 C 2.918228 2.439763 1.341477 2.502197 3.685429 16 C 2.502197 1.341477 2.439763 2.918228 3.203440 17 O 3.426682 3.729260 4.531370 3.916672 2.535885 18 O 3.916678 4.531407 3.729237 3.426712 3.424722 19 C 3.787438 4.510358 4.510326 3.787448 2.938910 20 H 4.864302 5.542455 5.542425 4.864313 3.960329 21 H 3.366381 4.398662 4.398629 3.366384 2.497804 22 H 3.500872 2.129537 3.388765 4.003671 4.118747 23 H 4.003671 3.388765 2.129537 3.500872 4.745506 6 7 8 9 10 6 H 0.000000 7 H 2.884031 0.000000 8 H 2.277024 1.773536 0.000000 9 C 4.442241 3.380187 4.774415 0.000000 10 H 4.639813 4.147741 5.303553 1.068327 0.000000 11 C 4.774403 2.893406 4.442279 1.344433 2.244545 12 H 5.303561 3.258858 4.639857 2.244545 2.898365 13 H 4.205283 2.503440 2.501301 4.520433 5.038268 14 H 2.501284 4.203281 4.205246 3.699646 3.292170 15 C 3.706925 3.203463 3.226858 3.727706 3.795490 16 C 3.226880 3.685466 3.706888 3.454085 3.188912 17 O 4.298177 3.424752 4.877030 1.405873 2.068769 18 O 4.877017 2.535956 4.298237 2.261005 3.322612 19 C 4.609218 2.938945 4.609261 2.290811 3.262666 20 H 5.649434 3.960366 5.649483 2.984230 3.891285 21 H 3.996098 2.497808 3.996140 3.012622 3.915864 22 H 4.142492 4.745551 4.767526 3.972976 3.444012 23 H 4.767570 4.118766 4.142473 4.367212 4.353159 11 12 13 14 15 11 C 0.000000 12 H 1.068327 0.000000 13 H 3.699595 3.292128 0.000000 14 H 4.520485 5.038314 5.018737 0.000000 15 C 3.454067 3.188900 2.128154 3.444596 0.000000 16 C 3.727730 3.795516 3.444596 2.128154 1.461762 17 O 2.261004 3.322612 5.231899 3.958274 4.701312 18 O 1.405872 2.068769 3.958218 5.231956 4.323548 19 C 2.290811 3.262666 4.961433 4.961493 5.048600 20 H 2.984230 3.891285 5.916053 5.916111 6.059980 21 H 3.012622 3.915863 4.855554 4.855613 5.122818 22 H 4.367251 4.353197 4.301498 2.495518 2.181254 23 H 3.972935 3.443971 2.495518 4.301499 1.087455 16 17 18 19 20 16 C 0.000000 17 O 4.323563 0.000000 18 O 4.701336 2.332331 0.000000 19 C 5.048620 1.457345 1.457345 0.000000 20 H 6.060000 2.083578 2.083578 1.097894 0.000000 21 H 5.122837 2.083760 2.083759 1.097066 1.863757 22 H 1.087455 4.957899 5.503218 5.846955 6.795093 23 H 2.181254 5.503181 4.957862 5.846918 6.795055 21 22 23 21 H 0.000000 22 H 6.032897 0.000000 23 H 6.032865 2.445890 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): 1.7889526 0.8002087 0.7667482 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 364.1344571278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000226 0.000000 -0.000138 Rot= 1.000000 0.000000 0.000095 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580877633099E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.17D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061121 -0.000006169 -0.000158931 2 6 0.000258814 0.000015321 -0.000028848 3 6 0.000258771 -0.000015321 -0.000028894 4 6 0.000061171 0.000006154 -0.000158889 5 1 0.000015271 0.000001898 -0.000027404 6 1 -0.000012631 0.000001967 -0.000016632 7 1 0.000015259 -0.000001887 -0.000027386 8 1 -0.000012608 -0.000001969 -0.000016614 9 6 -0.000163229 -0.000000934 0.000148305 10 1 -0.000009578 0.000002176 0.000021423 11 6 -0.000163233 0.000000934 0.000148305 12 1 -0.000009578 -0.000002177 0.000021423 13 1 0.000021159 -0.000001585 -0.000001686 14 1 0.000021167 0.000001586 -0.000001677 15 6 0.000421037 0.000010664 0.000102689 16 6 0.000421082 -0.000010669 0.000102717 17 8 -0.000404515 0.000006032 -0.000004854 18 8 -0.000404523 -0.000006028 -0.000004861 19 6 -0.000391197 0.000000002 -0.000087425 20 1 -0.000023615 0.000000000 -0.000018274 21 1 -0.000045733 0.000000000 -0.000010087 22 1 0.000042797 0.000002421 0.000023805 23 1 0.000042792 -0.000002419 0.000023793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421082 RMS 0.000130115 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 = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014372912 at pt 25 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 10.81820 # 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 0.931552 -0.771403 1.478681 2 6 0 1.683082 -1.420506 0.355590 3 6 0 1.683019 1.420513 0.355684 4 6 0 0.931548 0.771301 1.478752 5 1 0 -0.120197 -1.135645 1.440868 6 1 0 1.344252 -1.138585 2.441215 7 1 0 -0.120205 1.135540 1.441029 8 1 0 1.344298 1.138398 2.441298 9 6 0 -1.113479 -0.672181 -1.222332 10 1 0 -0.601744 -1.449102 -1.747593 11 6 0 -1.113497 0.672248 -1.222289 12 1 0 -0.601783 1.449216 -1.747501 13 1 0 1.682225 2.509374 0.376695 14 1 0 1.682346 -2.509368 0.376533 15 6 0 2.306131 0.730932 -0.611663 16 6 0 2.306170 -0.730833 -0.611708 17 8 0 -2.006680 -1.166169 -0.255571 18 8 0 -2.006712 1.166150 -0.255497 19 6 0 -2.620811 -0.000037 0.366438 20 1 0 -3.691386 -0.000044 0.123065 21 1 0 -2.366022 -0.000067 1.433510 22 1 0 2.842215 -1.222852 -1.419892 23 1 0 2.842137 1.223028 -1.419826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499155 0.000000 3 C 2.574941 2.841020 0.000000 4 C 1.542704 2.574940 1.499155 0.000000 5 H 1.113678 2.123862 3.311066 2.178084 0.000000 6 H 1.109782 2.131694 3.318612 2.178147 1.773503 7 H 2.178082 3.311102 2.123864 1.113677 2.271185 8 H 2.178148 3.318576 2.131691 1.109783 2.883900 9 C 3.389317 3.297057 3.832742 3.682612 2.879938 10 H 3.635810 3.105580 4.228311 4.206005 3.239819 11 C 3.682607 3.832777 3.297030 3.389343 3.368610 12 H 4.206009 4.228346 3.105565 3.635846 4.132690 13 H 3.541381 3.929937 1.089063 2.190649 4.203255 14 H 2.190649 1.089063 3.929937 3.541380 2.503813 15 C 2.918221 2.439765 1.341474 2.502188 3.685656 16 C 2.502188 1.341474 2.439765 2.918221 3.203778 17 O 3.434629 3.748673 4.547355 3.923627 2.537254 18 O 3.923631 4.547395 3.748648 3.434661 3.425618 19 C 3.801496 4.532256 4.532222 3.801508 2.949081 20 H 4.878960 5.563873 5.563841 4.878973 3.972353 21 H 3.386886 4.424342 4.424307 3.386890 2.516609 22 H 3.500880 2.129552 3.388773 4.003677 4.119154 23 H 4.003677 3.388773 2.129552 3.500880 4.745770 6 7 8 9 10 6 H 0.000000 7 H 2.883860 0.000000 8 H 2.276983 1.773503 0.000000 9 C 4.436165 3.368671 4.768758 0.000000 10 H 4.629194 4.132743 5.294247 1.068353 0.000000 11 C 4.768743 2.880023 4.436206 1.344429 2.244540 12 H 5.294253 3.239913 4.629242 2.244540 2.898319 13 H 4.205244 2.503793 2.501271 4.527156 5.039707 14 H 2.501253 4.203295 4.205202 3.707865 3.294411 15 C 3.706801 3.203804 3.226721 3.746382 3.807706 16 C 3.226746 3.685698 3.706760 3.474235 3.203453 17 O 4.301414 3.425654 4.879875 1.405866 2.068823 18 O 4.879859 2.537331 4.301481 2.260994 3.322624 19 C 4.617652 2.949121 4.617701 2.290855 3.262752 20 H 5.659306 3.972394 5.659361 2.984537 3.891660 21 H 4.009716 2.516616 4.009764 3.012325 3.915584 22 H 4.142360 4.745820 4.767394 3.998723 3.466905 23 H 4.767444 4.119176 4.142338 4.390640 4.371273 11 12 13 14 15 11 C 0.000000 12 H 1.068353 0.000000 13 H 3.707808 3.294364 0.000000 14 H 4.527213 5.039758 5.018742 0.000000 15 C 3.474215 3.203439 2.128137 3.444588 0.000000 16 C 3.746408 3.807734 3.444588 2.128136 1.461765 17 O 2.260994 3.322624 5.245702 3.976512 4.725054 18 O 1.405866 2.068822 3.976452 5.245764 4.349354 19 C 2.290855 3.262752 4.981302 4.981365 5.075998 20 H 2.984537 3.891660 5.936093 5.936156 6.086408 21 H 3.012324 3.915583 4.878776 4.878839 5.152291 22 H 4.390684 4.371315 4.301489 2.495509 2.181259 23 H 3.998678 3.466860 2.495509 4.301489 1.087469 16 17 18 19 20 16 C 0.000000 17 O 4.349371 0.000000 18 O 4.725080 2.332319 0.000000 19 C 5.076020 1.457366 1.457366 0.000000 20 H 6.086429 2.083613 2.083613 1.097889 0.000000 21 H 5.152311 2.083726 2.083726 1.097069 1.863829 22 H 1.087469 4.987047 5.529488 5.876300 6.823775 23 H 2.181259 5.529447 4.987007 5.876260 6.823734 21 22 23 21 H 0.000000 22 H 6.063236 0.000000 23 H 6.063201 2.445880 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): 1.7949495 0.7945563 0.7604782 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 363.8239269409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000209 0.000000 -0.000154 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) = -0.581664349622E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046780 -0.000006597 -0.000157329 2 6 0.000234655 0.000016999 -0.000032616 3 6 0.000234607 -0.000017001 -0.000032671 4 6 0.000046825 0.000006576 -0.000157289 5 1 0.000014895 0.000001905 -0.000026332 6 1 -0.000013390 0.000002125 -0.000017597 7 1 0.000014880 -0.000001894 -0.000026316 8 1 -0.000013365 -0.000002126 -0.000017578 9 6 -0.000145066 -0.000000899 0.000144836 10 1 -0.000008641 0.000002287 0.000020896 11 6 -0.000145066 0.000000902 0.000144837 12 1 -0.000008641 -0.000002287 0.000020895 13 1 0.000018976 -0.000001743 -0.000002020 14 1 0.000018985 0.000001744 -0.000002011 15 6 0.000388308 0.000011839 0.000098901 16 6 0.000388358 -0.000011845 0.000098933 17 8 -0.000365072 0.000006498 0.000001502 18 8 -0.000365081 -0.000006491 0.000001497 19 6 -0.000358121 0.000000004 -0.000080704 20 1 -0.000019981 0.000000000 -0.000017115 21 1 -0.000042840 0.000000001 -0.000010600 22 1 0.000039000 0.000002650 0.000023949 23 1 0.000038995 -0.000002646 0.000023935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388358 RMS 0.000119487 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 = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016944842 at pt 144 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 11.07582 # 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 0.933052 -0.771405 1.472686 2 6 0 1.691925 -1.420509 0.354552 3 6 0 1.691860 1.420516 0.354645 4 6 0 0.933049 0.771303 1.472759 5 1 0 -0.118525 -1.135502 1.428374 6 1 0 1.339565 -1.138555 2.437876 7 1 0 -0.118531 1.135399 1.428544 8 1 0 1.339619 1.138365 2.437959 9 6 0 -1.118726 -0.672179 -1.216951 10 1 0 -0.604044 -1.449078 -1.739411 11 6 0 -1.118744 0.672246 -1.216908 12 1 0 -0.604083 1.449192 -1.739319 13 1 0 1.690950 2.509376 0.375633 14 1 0 1.691076 -2.509370 0.375476 15 6 0 2.321608 0.730933 -0.608391 16 6 0 2.321649 -0.730835 -0.608433 17 8 0 -2.017389 -1.166162 -0.255270 18 8 0 -2.017421 1.166144 -0.255197 19 6 0 -2.634801 -0.000037 0.363542 20 1 0 -3.704090 -0.000044 0.114598 21 1 0 -2.385434 -0.000067 1.431897 22 1 0 2.863144 -1.222848 -1.412998 23 1 0 2.863061 1.223025 -1.412935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499149 0.000000 3 C 2.574941 2.841025 0.000000 4 C 1.542708 2.574941 1.499149 0.000000 5 H 1.113708 2.124159 3.311135 2.178000 0.000000 6 H 1.109795 2.131641 3.318555 2.178133 1.773452 7 H 2.177998 3.311175 2.124162 1.113707 2.270902 8 H 2.178134 3.318515 2.131638 1.109795 2.883733 9 C 3.384344 3.305961 3.840401 3.678038 2.865801 10 H 3.624841 3.107567 4.229753 4.196520 3.220081 11 C 3.678031 3.840439 3.305931 3.384372 3.356473 12 H 4.196523 4.229791 3.107549 3.624879 4.117121 13 H 3.541392 3.929942 1.089062 2.190661 4.203285 14 H 2.190661 1.089062 3.929942 3.541391 2.504150 15 C 2.918216 2.439767 1.341471 2.502181 3.685952 16 C 2.502180 1.341471 2.439767 2.918217 3.204183 17 O 3.441913 3.767702 4.563050 3.930005 2.537968 18 O 3.930008 4.563092 3.767675 3.441948 3.426046 19 C 3.815073 4.553941 4.553904 3.815086 2.958850 20 H 4.893105 5.585004 5.584969 4.893121 3.983911 21 H 3.407194 4.450076 4.450039 3.407200 2.535370 22 H 3.500889 2.129567 3.388782 4.003685 4.119632 23 H 4.003685 3.388782 2.129567 3.500890 4.746108 6 7 8 9 10 6 H 0.000000 7 H 2.883690 0.000000 8 H 2.276920 1.773452 0.000000 9 C 4.429273 3.356541 4.762342 0.000000 10 H 4.617766 4.117181 5.284232 1.068379 0.000000 11 C 4.762324 2.865894 4.429320 1.344425 2.244536 12 H 5.284237 3.220183 4.617818 2.244536 2.898270 13 H 4.205201 2.504128 2.501259 4.533530 5.040810 14 H 2.501238 4.203329 4.205156 3.715654 3.296140 15 C 3.706634 3.204211 3.226538 3.764966 3.819829 16 C 3.226566 3.685998 3.706588 3.494269 3.217866 17 O 4.303828 3.426087 4.881991 1.405860 2.068879 18 O 4.881970 2.538052 4.303903 2.260985 3.322636 19 C 4.625437 2.958895 4.625493 2.290899 3.262837 20 H 5.668534 3.983957 5.668596 2.984776 3.891957 21 H 4.022905 2.535378 4.022960 3.012088 3.915377 22 H 4.142176 4.746164 4.767213 4.024544 3.489859 23 H 4.767268 4.119657 4.142153 4.414163 4.389480 11 12 13 14 15 11 C 0.000000 12 H 1.068379 0.000000 13 H 3.715591 3.296087 0.000000 14 H 4.533592 5.040866 5.018746 0.000000 15 C 3.494247 3.217850 2.128119 3.444580 0.000000 16 C 3.764994 3.819859 3.444580 2.128118 1.461768 17 O 2.260985 3.322636 5.259220 3.994341 4.748742 18 O 1.405860 2.068878 3.994275 5.259287 4.375080 19 C 2.290898 3.262837 5.000942 5.001011 5.103426 20 H 2.984776 3.891957 5.955819 5.955887 6.112779 21 H 3.012088 3.915376 4.902031 4.902098 5.182024 22 H 4.414212 4.389527 4.301480 2.495499 2.181265 23 H 4.024495 3.489809 2.495500 4.301480 1.087482 16 17 18 19 20 16 C 0.000000 17 O 4.375098 0.000000 18 O 4.748771 2.332306 0.000000 19 C 5.103450 1.457386 1.457386 0.000000 20 H 6.112802 2.083649 2.083649 1.097885 0.000000 21 H 5.182046 2.083691 2.083691 1.097071 1.863902 22 H 1.087482 5.016287 5.555870 5.905824 6.852543 23 H 2.181265 5.555825 5.016243 5.905780 6.852498 21 22 23 21 H 0.000000 22 H 6.093946 0.000000 23 H 6.093909 2.445873 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): 1.8012331 0.7890757 0.7543513 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 363.5264869294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582387785148E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036943 -0.000006907 -0.000152391 2 6 0.000213160 0.000018419 -0.000034416 3 6 0.000213108 -0.000018423 -0.000034479 4 6 0.000036983 0.000006884 -0.000152352 5 1 0.000014707 0.000001883 -0.000024843 6 1 -0.000013561 0.000002243 -0.000018163 7 1 0.000014689 -0.000001872 -0.000024828 8 1 -0.000013537 -0.000002244 -0.000018142 9 6 -0.000131075 -0.000000863 0.000137547 10 1 -0.000008062 0.000002323 0.000019859 11 6 -0.000131079 0.000000870 0.000137549 12 1 -0.000008062 -0.000002323 0.000019860 13 1 0.000017045 -0.000001877 -0.000002195 14 1 0.000017055 0.000001878 -0.000002184 15 6 0.000356363 0.000012851 0.000095432 16 6 0.000356416 -0.000012858 0.000095466 17 8 -0.000329567 0.000006735 0.000005356 18 8 -0.000329573 -0.000006726 0.000005354 19 6 -0.000325915 0.000000003 -0.000073693 20 1 -0.000016802 0.000000001 -0.000015677 21 1 -0.000039644 0.000000000 -0.000010853 22 1 0.000035206 0.000002839 0.000023904 23 1 0.000035201 -0.000002836 0.000023889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356416 RMS 0.000109483 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 = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019684866 at pt 191 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 11.33345 # 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 0.934323 -0.771406 1.466448 2 6 0 1.700654 -1.420512 0.353420 3 6 0 1.700585 1.420518 0.353511 4 6 0 0.934322 0.771304 1.466522 5 1 0 -0.117026 -1.135384 1.415557 6 1 0 1.334538 -1.138515 2.434299 7 1 0 -0.117030 1.135283 1.415735 8 1 0 1.334601 1.138321 2.434382 9 6 0 -1.123910 -0.672177 -1.211469 10 1 0 -0.606316 -1.449053 -1.731134 11 6 0 -1.123928 0.672244 -1.211426 12 1 0 -0.606355 1.449168 -1.731041 13 1 0 1.699507 2.509378 0.374441 14 1 0 1.699639 -2.509373 0.374288 15 6 0 2.337156 0.730935 -0.605025 16 6 0 2.337199 -0.730837 -0.605066 17 8 0 -2.027958 -1.166156 -0.254856 18 8 0 -2.027990 1.166138 -0.254782 19 6 0 -2.648684 -0.000037 0.360695 20 1 0 -3.716637 -0.000044 0.106104 21 1 0 -2.404825 -0.000067 1.430322 22 1 0 2.884265 -1.222846 -1.405873 23 1 0 2.884177 1.223022 -1.405814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499144 0.000000 3 C 2.574941 2.841030 0.000000 4 C 1.542710 2.574940 1.499144 0.000000 5 H 1.113734 2.124474 3.311237 2.177932 0.000000 6 H 1.109809 2.131577 3.318481 2.178112 1.773382 7 H 2.177930 3.311280 2.124477 1.113733 2.270667 8 H 2.178113 3.318437 2.131573 1.109810 2.883567 9 C 3.378966 3.314671 3.847897 3.673091 2.851253 10 H 3.613489 3.109387 4.231073 4.186712 3.199915 11 C 3.673082 3.847939 3.314637 3.378996 3.344011 12 H 4.186714 4.231114 3.109366 3.613529 4.101271 13 H 3.541402 3.929946 1.089061 2.190673 4.203332 14 H 2.190674 1.089061 3.929946 3.541402 2.504468 15 C 2.918213 2.439770 1.341469 2.502175 3.686313 16 C 2.502175 1.341469 2.439770 2.918214 3.204653 17 O 3.448742 3.786455 4.578540 3.935987 2.538284 18 O 3.935989 4.578586 3.786424 3.448779 3.426196 19 C 3.828268 4.575427 4.575387 3.828283 2.968339 20 H 4.906828 5.605884 5.605846 4.906846 3.995105 21 H 3.427269 4.475749 4.475710 3.427277 2.554052 22 H 3.500900 2.129582 3.388791 4.003694 4.120177 23 H 4.003694 3.388791 2.129582 3.500900 4.746518 6 7 8 9 10 6 H 0.000000 7 H 2.883519 0.000000 8 H 2.276836 1.773382 0.000000 9 C 4.421885 3.344087 4.755461 0.000000 10 H 4.605885 4.101338 5.273821 1.068406 0.000000 11 C 4.755441 2.851354 4.421935 1.344421 2.244531 12 H 5.273824 3.200025 4.605940 2.244531 2.898220 13 H 4.205156 2.504443 2.501262 4.539723 5.041769 14 H 2.501239 4.203382 4.205106 3.723217 3.297652 15 C 3.706424 3.204684 3.226310 3.783579 3.832035 16 C 3.226340 3.686364 3.706373 3.514320 3.232359 17 O 4.305659 3.426243 4.883587 1.405855 2.068935 18 O 4.883562 2.538375 4.305740 2.260976 3.322648 19 C 4.632712 2.968389 4.632774 2.290940 3.262922 20 H 5.677233 3.995156 5.677302 2.984962 3.892193 21 H 4.035699 2.554063 4.035761 3.011899 3.915226 22 H 4.141942 4.746579 4.766983 4.050493 3.512993 23 H 4.767044 4.120204 4.141916 4.437827 4.407875 11 12 13 14 15 11 C 0.000000 12 H 1.068406 0.000000 13 H 3.723146 3.297590 0.000000 14 H 4.539792 5.041831 5.018751 0.000000 15 C 3.514295 3.232341 2.128100 3.444572 0.000000 16 C 3.783611 3.832069 3.444572 2.128100 1.461772 17 O 2.260976 3.322648 5.272528 4.011862 4.772399 18 O 1.405854 2.068935 4.011789 5.272602 4.400747 19 C 2.290940 3.262921 5.020369 5.020444 5.130841 20 H 2.984962 3.892193 5.975267 5.975341 6.139091 21 H 3.011899 3.915225 4.925214 4.925286 5.211850 22 H 4.437881 4.407927 4.301472 2.495488 2.181271 23 H 4.050438 3.512938 2.495489 4.301472 1.087495 16 17 18 19 20 16 C 0.000000 17 O 4.400767 0.000000 18 O 4.772430 2.332293 0.000000 19 C 5.130866 1.457407 1.457407 0.000000 20 H 6.139117 2.083685 2.083685 1.097880 0.000000 21 H 5.211873 2.083654 2.083654 1.097073 1.863976 22 H 1.087495 5.045591 5.582338 5.935448 6.881368 23 H 2.181271 5.582289 5.045543 5.935400 6.881317 21 22 23 21 H 0.000000 22 H 6.124839 0.000000 23 H 6.124798 2.445868 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): 1.8077285 0.7837185 0.7483374 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 363.2380125578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583050252592E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030854 -0.000007103 -0.000144512 2 6 0.000193852 0.000019546 -0.000034516 3 6 0.000193797 -0.000019552 -0.000034591 4 6 0.000030887 0.000007076 -0.000144478 5 1 0.000014628 0.000001837 -0.000023012 6 1 -0.000013226 0.000002320 -0.000018341 7 1 0.000014608 -0.000001827 -0.000022998 8 1 -0.000013202 -0.000002319 -0.000018318 9 6 -0.000120379 -0.000000825 0.000127052 10 1 -0.000007743 0.000002286 0.000018384 11 6 -0.000120386 0.000000839 0.000127057 12 1 -0.000007744 -0.000002284 0.000018383 13 1 0.000015327 -0.000001983 -0.000002230 14 1 0.000015336 0.000001983 -0.000002218 15 6 0.000325002 0.000013675 0.000091994 16 6 0.000325059 -0.000013685 0.000092029 17 8 -0.000297327 0.000006738 0.000007158 18 8 -0.000297331 -0.000006728 0.000007162 19 6 -0.000294558 0.000000002 -0.000066432 20 1 -0.000014104 0.000000001 -0.000014040 21 1 -0.000036198 0.000000000 -0.000010792 22 1 0.000031425 0.000002985 0.000023637 23 1 0.000031422 -0.000002981 0.000023621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325059 RMS 0.000099917 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 = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022458656 at pt 191 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 11.59108 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935482 -0.771408 1.460058 2 6 0 1.709322 -1.420514 0.352247 3 6 0 1.709250 1.420520 0.352335 4 6 0 0.935483 0.771305 1.460134 5 1 0 -0.115584 -1.135288 1.402562 6 1 0 1.329338 -1.138463 2.430553 7 1 0 -0.115586 1.135190 1.402749 8 1 0 1.329410 1.138267 2.430636 9 6 0 -1.129154 -0.672175 -1.206009 10 1 0 -0.608732 -1.449027 -1.722930 11 6 0 -1.129173 0.672244 -1.205966 12 1 0 -0.608771 1.449143 -1.722836 13 1 0 1.707951 2.509380 0.373170 14 1 0 1.708090 -2.509376 0.373023 15 6 0 2.352767 0.730937 -0.601548 16 6 0 2.352814 -0.730839 -0.601587 17 8 0 -2.038437 -1.166149 -0.254377 18 8 0 -2.038470 1.166132 -0.254303 19 6 0 -2.662435 -0.000037 0.357916 20 1 0 -3.729033 -0.000043 0.097726 21 1 0 -2.424050 -0.000067 1.428779 22 1 0 2.905521 -1.222845 -1.398529 23 1 0 2.905427 1.223020 -1.398475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499138 0.000000 3 C 2.574940 2.841035 0.000000 4 C 1.542713 2.574940 1.499138 0.000000 5 H 1.113757 2.124805 3.311367 2.177878 0.000000 6 H 1.109826 2.131502 3.318392 2.178085 1.773295 7 H 2.177876 3.311415 2.124809 1.113756 2.270479 8 H 2.178086 3.318343 2.131498 1.109826 2.883400 9 C 3.373497 3.323420 3.855431 3.668062 2.836626 10 H 3.602107 3.111357 4.232501 4.176885 3.179674 11 C 3.668053 3.855478 3.323381 3.373530 3.331509 12 H 4.176886 4.232548 3.111331 3.602150 4.085418 13 H 3.541413 3.929951 1.089060 2.190685 4.203396 14 H 2.190685 1.089060 3.929951 3.541412 2.504766 15 C 2.918211 2.439772 1.341467 2.502171 3.686735 16 C 2.502170 1.341467 2.439772 2.918211 3.205180 17 O 3.455330 3.805048 4.593922 3.941761 2.538458 18 O 3.941762 4.593973 3.805014 3.455369 3.426256 19 C 3.841190 4.596743 4.596700 3.841206 2.977673 20 H 4.920229 5.626564 5.626523 4.920249 4.006045 21 H 3.447086 4.501262 4.501219 3.447095 2.572631 22 H 3.500910 2.129596 3.388800 4.003703 4.120783 23 H 4.003703 3.388801 2.129596 3.500910 4.746992 6 7 8 9 10 6 H 0.000000 7 H 2.883347 0.000000 8 H 2.276730 1.773295 0.000000 9 C 4.414317 3.331593 4.748413 0.000000 10 H 4.593907 4.085491 5.263325 1.068431 0.000000 11 C 4.748390 2.836736 4.414372 1.344419 2.244527 12 H 5.263328 3.179793 4.593966 2.244527 2.898170 13 H 4.205108 2.504739 2.501282 4.545907 5.042781 14 H 2.501257 4.203450 4.205053 3.730765 3.299245 15 C 3.706171 3.205214 3.226038 3.802351 3.844505 16 C 3.226072 3.686791 3.706116 3.534525 3.247146 17 O 4.307148 3.426308 4.884877 1.405848 2.068991 18 O 4.884848 2.538555 4.307237 2.260967 3.322660 19 C 4.639622 2.977727 4.639691 2.290979 3.263004 20 H 5.685526 4.006101 5.685602 2.985106 3.892380 21 H 4.048138 2.572643 4.048208 3.011743 3.915116 22 H 4.141660 4.747060 4.766706 4.076629 3.536434 23 H 4.766773 4.120812 4.141631 4.461688 4.426559 11 12 13 14 15 11 C 0.000000 12 H 1.068431 0.000000 13 H 3.730685 3.299174 0.000000 14 H 4.545984 5.042851 5.018756 0.000000 15 C 3.534497 3.247125 2.128081 3.444564 0.000000 16 C 3.802386 3.844542 3.444564 2.128081 1.461776 17 O 2.260967 3.322660 5.285712 4.029188 4.796055 18 O 1.405848 2.068991 4.029107 5.285793 4.426391 19 C 2.290979 3.263003 5.039611 5.039693 5.158212 20 H 2.985106 3.892380 5.994487 5.994568 6.165356 21 H 3.011742 3.915115 4.948239 4.948316 5.241620 22 H 4.461748 4.426618 4.301465 2.495476 2.181279 23 H 4.076569 3.536373 2.495476 4.301465 1.087507 16 17 18 19 20 16 C 0.000000 17 O 4.426413 0.000000 18 O 4.796090 2.332281 0.000000 19 C 5.158240 1.457428 1.457428 0.000000 20 H 6.165384 2.083721 2.083721 1.097876 0.000000 21 H 5.241645 2.083617 2.083617 1.097075 1.864050 22 H 1.087507 5.074940 5.608878 5.965107 6.910234 23 H 2.181279 5.608822 5.074888 5.965054 6.910179 21 22 23 21 H 0.000000 22 H 6.155744 0.000000 23 H 6.155700 2.445865 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): 1.8143576 0.7784350 0.7424053 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 362.9542306076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.583653312345E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027704 -0.000007183 -0.000134207 2 6 0.000176296 0.000020354 -0.000033204 3 6 0.000176238 -0.000020360 -0.000033286 4 6 0.000027731 0.000007151 -0.000134176 5 1 0.000014592 0.000001773 -0.000020930 6 1 -0.000012483 0.000002358 -0.000018163 7 1 0.000014569 -0.000001764 -0.000020917 8 1 -0.000012461 -0.000002356 -0.000018139 9 6 -0.000112119 -0.000000778 0.000114045 10 1 -0.000007590 0.000002172 0.000016551 11 6 -0.000112122 0.000000797 0.000114049 12 1 -0.000007591 -0.000002170 0.000016554 13 1 0.000013784 -0.000002057 -0.000002149 14 1 0.000013795 0.000002056 -0.000002135 15 6 0.000294138 0.000014272 0.000088354 16 6 0.000294199 -0.000014285 0.000088390 17 8 -0.000267757 0.000006509 0.000007371 18 8 -0.000267769 -0.000006497 0.000007385 19 6 -0.000264072 0.000000003 -0.000058971 20 1 -0.000011877 0.000000000 -0.000012270 21 1 -0.000032571 0.000000000 -0.000010397 22 1 0.000027684 0.000003084 0.000023132 23 1 0.000027681 -0.000003079 0.000023113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294199 RMS 0.000090676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025264903 at pt 191 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 11.84872 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936641 -0.771409 1.453606 2 6 0 1.717985 -1.420517 0.351083 3 6 0 1.717909 1.420522 0.351168 4 6 0 0.936643 0.771306 1.453683 5 1 0 -0.114088 -1.135214 1.389526 6 1 0 1.324122 -1.138402 2.426709 7 1 0 -0.114090 1.135118 1.389722 8 1 0 1.324203 1.138203 2.426792 9 6 0 -1.134581 -0.672174 -1.200690 10 1 0 -0.611457 -1.449002 -1.714966 11 6 0 -1.134599 0.672243 -1.200646 12 1 0 -0.611497 1.449119 -1.714872 13 1 0 1.716342 2.509383 0.371875 14 1 0 1.716491 -2.509379 0.371735 15 6 0 2.368438 0.730939 -0.597944 16 6 0 2.368487 -0.730842 -0.597980 17 8 0 -2.048874 -1.166144 -0.253881 18 8 0 -2.048907 1.166127 -0.253806 19 6 0 -2.676036 -0.000037 0.355232 20 1 0 -3.741289 -0.000043 0.089606 21 1 0 -2.442972 -0.000068 1.427267 22 1 0 2.926860 -1.222845 -1.390979 23 1 0 2.926760 1.223020 -1.390931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499132 0.000000 3 C 2.574939 2.841039 0.000000 4 C 1.542715 2.574938 1.499132 0.000000 5 H 1.113774 2.125148 3.311524 2.177837 0.000000 6 H 1.109845 2.131417 3.318288 2.178051 1.773191 7 H 2.177834 3.311576 2.125151 1.113773 2.270332 8 H 2.178052 3.318234 2.131413 1.109845 2.883232 9 C 3.368248 3.332439 3.863203 3.663236 2.822239 10 H 3.591043 3.113787 4.234267 4.167339 3.159701 11 C 3.663226 3.863256 3.332394 3.368282 3.319238 12 H 4.167340 4.234320 3.113755 3.591087 4.069826 13 H 3.541422 3.929955 1.089059 2.190696 4.203472 14 H 2.190696 1.089059 3.929955 3.541422 2.505045 15 C 2.918209 2.439775 1.341464 2.502166 3.687207 16 C 2.502166 1.341464 2.439774 2.918209 3.205757 17 O 3.461882 3.823599 4.609292 3.947505 2.538728 18 O 3.947505 4.609348 3.823560 3.461923 3.426402 19 C 3.853943 4.617922 4.617874 3.853962 2.986967 20 H 4.933409 5.647104 5.647057 4.933430 4.016838 21 H 3.466619 4.526523 4.526477 3.466629 2.591077 22 H 3.500919 2.129609 3.388810 4.003712 4.121439 23 H 4.003712 3.388810 2.129609 3.500919 4.747522 6 7 8 9 10 6 H 0.000000 7 H 2.883174 0.000000 8 H 2.276605 1.773192 0.000000 9 C 4.406883 3.319328 4.741488 0.000000 10 H 4.582184 4.069906 5.253053 1.068457 0.000000 11 C 4.741461 2.822357 4.406942 1.344417 2.244523 12 H 5.253054 3.159828 4.582246 2.244523 2.898121 13 H 4.205058 2.505014 2.501317 4.552255 5.044043 14 H 2.501289 4.203532 4.204997 3.738509 3.301221 15 C 3.705881 3.205794 3.225727 3.821409 3.857415 16 C 3.225763 3.687269 3.705820 3.555023 3.262434 17 O 4.308530 3.426459 4.886068 1.405840 2.069045 18 O 4.886035 2.538831 4.308626 2.260958 3.322671 19 C 4.646306 2.987025 4.646382 2.291014 3.263082 20 H 5.693531 4.016897 5.693615 2.985222 3.892532 21 H 4.060257 2.591090 4.060335 3.011606 3.915033 22 H 4.141334 4.747596 4.766386 4.103018 3.560310 23 H 4.766459 4.121471 4.141302 4.485804 4.445636 11 12 13 14 15 11 C 0.000000 12 H 1.068457 0.000000 13 H 3.738419 3.301138 0.000000 14 H 4.552342 5.044121 5.018762 0.000000 15 C 3.554991 3.262410 2.128061 3.444556 0.000000 16 C 3.821448 3.857458 3.444556 2.128061 1.461780 17 O 2.260958 3.322671 5.298860 4.046436 4.819745 18 O 1.405840 2.069044 4.046346 5.298949 4.452050 19 C 2.291014 3.263082 5.058701 5.058791 5.185517 20 H 2.985222 3.892532 6.013538 6.013628 6.191592 21 H 3.011606 3.915032 4.971025 4.971109 5.271196 22 H 4.485872 4.445703 4.301458 2.495461 2.181287 23 H 4.102951 3.560242 2.495461 4.301458 1.087518 16 17 18 19 20 16 C 0.000000 17 O 4.452075 0.000000 18 O 4.819783 2.332270 0.000000 19 C 5.185548 1.457449 1.457449 0.000000 20 H 6.191623 2.083757 2.083757 1.097870 0.000000 21 H 5.271223 2.083579 2.083579 1.097077 1.864125 22 H 1.087518 5.104325 5.635478 5.994745 6.939135 23 H 2.181287 5.635416 5.104268 5.994688 6.939074 21 22 23 21 H 0.000000 22 H 6.186501 0.000000 23 H 6.186453 2.445865 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): 1.8210399 0.7731787 0.7365260 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 362.6709811377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584198249242E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026635 -0.000007163 -0.000122098 2 6 0.000160083 0.000020835 -0.000030784 3 6 0.000160025 -0.000020846 -0.000030877 4 6 0.000026654 0.000007130 -0.000122072 5 1 0.000014544 0.000001700 -0.000018696 6 1 -0.000011448 0.000002358 -0.000017683 7 1 0.000014519 -0.000001692 -0.000018685 8 1 -0.000011426 -0.000002354 -0.000017658 9 6 -0.000105468 -0.000000739 0.000099327 10 1 -0.000007517 0.000001995 0.000014459 11 6 -0.000105473 0.000000767 0.000099343 12 1 -0.000007517 -0.000001992 0.000014462 13 1 0.000012388 -0.000002104 -0.000001978 14 1 0.000012399 0.000002102 -0.000001962 15 6 0.000263813 0.000014651 0.000084344 16 6 0.000263878 -0.000014666 0.000084381 17 8 -0.000240321 0.000006062 0.000006443 18 8 -0.000240329 -0.000006050 0.000006462 19 6 -0.000234535 0.000000000 -0.000051357 20 1 -0.000010110 0.000000000 -0.000010451 21 1 -0.000028832 0.000000000 -0.000009670 22 1 0.000024020 0.000003135 0.000022384 23 1 0.000024018 -0.000003129 0.000022364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263878 RMS 0.000081714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028125694 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 12.10636 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937899 -0.771410 1.447174 2 6 0 1.726692 -1.420519 0.349978 3 6 0 1.726611 1.420524 0.350059 4 6 0 0.937903 0.771307 1.447252 5 1 0 -0.112444 -1.135158 1.376567 6 1 0 1.319027 -1.138333 2.422833 7 1 0 -0.112445 1.135064 1.376772 8 1 0 1.319118 1.138131 2.422915 9 6 0 -1.140302 -0.672173 -1.195628 10 1 0 -0.614649 -1.448976 -1.707405 11 6 0 -1.140321 0.672244 -1.195583 12 1 0 -0.614689 1.449096 -1.707309 13 1 0 1.724740 2.509386 0.370608 14 1 0 1.724899 -2.509382 0.370476 15 6 0 2.384160 0.730940 -0.594199 16 6 0 2.384213 -0.730845 -0.594232 17 8 0 -2.059310 -1.166139 -0.253408 18 8 0 -2.059343 1.166122 -0.253332 19 6 0 -2.689465 -0.000037 0.352668 20 1 0 -3.753412 -0.000043 0.081886 21 1 0 -2.461453 -0.000068 1.425791 22 1 0 2.948234 -1.222847 -1.383240 23 1 0 2.948127 1.223020 -1.383197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499125 0.000000 3 C 2.574937 2.841043 0.000000 4 C 1.542717 2.574937 1.499125 0.000000 5 H 1.113786 2.125498 3.311700 2.177805 0.000000 6 H 1.109865 2.131325 3.318172 2.178012 1.773075 7 H 2.177802 3.311757 2.125501 1.113785 2.270222 8 H 2.178014 3.318113 2.131321 1.109866 2.883064 9 C 3.363506 3.341942 3.871397 3.658877 2.808386 10 H 3.580624 3.116971 4.236589 4.158357 3.140315 11 C 3.658866 3.871457 3.341890 3.363540 3.307445 12 H 4.158358 4.236648 3.116932 3.580669 4.054739 13 H 3.541431 3.929960 1.089058 2.190707 4.203558 14 H 2.190707 1.089058 3.929959 3.541431 2.505303 15 C 2.918207 2.439777 1.341461 2.502161 3.687720 16 C 2.502161 1.341461 2.439777 2.918207 3.206372 17 O 3.468581 3.842212 4.624737 3.953381 2.539304 18 O 3.953380 4.624799 3.842168 3.468624 3.426789 19 C 3.866617 4.638989 4.638936 3.866636 2.996315 20 H 4.946455 5.667554 5.667503 4.946478 4.027572 21 H 3.485831 4.551441 4.551392 3.485843 2.609347 22 H 3.500927 2.129621 3.388819 4.003719 4.122133 23 H 4.003719 3.388820 2.129621 3.500927 4.748094 6 7 8 9 10 6 H 0.000000 7 H 2.883000 0.000000 8 H 2.276464 1.773075 0.000000 9 C 4.399871 3.307542 4.734954 0.000000 10 H 4.571047 4.054826 5.243293 1.068481 0.000000 11 C 4.734925 2.808512 4.399933 1.344417 2.244520 12 H 5.243293 3.140449 4.571111 2.244520 2.898073 13 H 4.205007 2.505270 2.501366 4.558934 5.045742 14 H 2.501335 4.203624 4.204940 3.746651 3.303866 15 C 3.705560 3.206412 3.225383 3.840869 3.870933 16 C 3.225423 3.687787 3.705492 3.575937 3.278420 17 O 4.310012 3.426850 4.887344 1.405829 2.069094 18 O 4.887306 2.539413 4.310114 2.260948 3.322681 19 C 4.652882 2.996376 4.652965 2.291046 3.263156 20 H 5.701349 4.027634 5.701440 2.985322 3.892661 21 H 4.072072 2.609361 4.072158 3.011478 3.914963 22 H 4.140972 4.748175 4.766031 4.129718 3.584739 23 H 4.766112 4.122167 4.140938 4.510231 4.465204 11 12 13 14 15 11 C 0.000000 12 H 1.068481 0.000000 13 H 3.746548 3.303768 0.000000 14 H 4.559032 5.045831 5.018768 0.000000 15 C 3.575902 3.278392 2.128040 3.444549 0.000000 16 C 3.840914 3.870981 3.444548 2.128040 1.461785 17 O 2.260948 3.322681 5.312053 4.063714 4.843498 18 O 1.405829 2.069094 4.063613 5.312152 4.477756 19 C 2.291046 3.263156 5.077670 5.077769 5.212730 20 H 2.985322 3.892661 6.032475 6.032575 6.217815 21 H 3.011477 3.914962 4.993494 4.993585 5.300443 22 H 4.510307 4.465280 4.301451 2.495444 2.181296 23 H 4.129643 3.584664 2.495445 4.301451 1.087529 16 17 18 19 20 16 C 0.000000 17 O 4.477783 0.000000 18 O 4.843541 2.332261 0.000000 19 C 5.212764 1.457469 1.457469 0.000000 20 H 6.217849 2.083791 2.083791 1.097865 0.000000 21 H 5.300472 2.083542 2.083542 1.097078 1.864199 22 H 1.087529 5.133735 5.662129 6.024309 6.968064 23 H 2.181296 5.662060 5.133672 6.024246 6.967997 21 22 23 21 H 0.000000 22 H 6.216957 0.000000 23 H 6.216905 2.445867 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): 1.8276953 0.7679091 0.7306751 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 362.3845098383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584686459258E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026774 -0.000007061 -0.000108897 2 6 0.000144863 0.000021003 -0.000027606 3 6 0.000144806 -0.000021015 -0.000027707 4 6 0.000026785 0.000007025 -0.000108874 5 1 0.000014440 0.000001627 -0.000016419 6 1 -0.000010243 0.000002326 -0.000016971 7 1 0.000014414 -0.000001620 -0.000016409 8 1 -0.000010223 -0.000002323 -0.000016945 9 6 -0.000099640 -0.000000701 0.000083744 10 1 -0.000007442 0.000001762 0.000012216 11 6 -0.000099650 0.000000734 0.000083752 12 1 -0.000007441 -0.000001759 0.000012221 13 1 0.000011104 -0.000002119 -0.000001739 14 1 0.000011115 0.000002117 -0.000001722 15 6 0.000234185 0.000014798 0.000079868 16 6 0.000234253 -0.000014814 0.000079906 17 8 -0.000214575 0.000005432 0.000004861 18 8 -0.000214585 -0.000005418 0.000004893 19 6 -0.000206070 -0.000000001 -0.000043695 20 1 -0.000008754 0.000000000 -0.000008648 21 1 -0.000025075 -0.000000001 -0.000008643 22 1 0.000020481 0.000003142 0.000021418 23 1 0.000020479 -0.000003136 0.000021397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234253 RMS 0.000073035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031094806 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 12.36399 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939335 -0.771411 1.440833 2 6 0 1.735487 -1.420522 0.348975 3 6 0 1.735400 1.420525 0.349051 4 6 0 0.939339 0.771307 1.440912 5 1 0 -0.110577 -1.135117 1.363778 6 1 0 1.314159 -1.138257 2.418985 7 1 0 -0.110577 1.135024 1.363992 8 1 0 1.314259 1.138053 2.419066 9 6 0 -1.146415 -0.672172 -1.190927 10 1 0 -0.618445 -1.448952 -1.700399 11 6 0 -1.146434 0.672246 -1.190881 12 1 0 -0.618485 1.449076 -1.700300 13 1 0 1.733196 2.509389 0.369417 14 1 0 1.733366 -2.509386 0.369294 15 6 0 2.399927 0.730942 -0.590304 16 6 0 2.399984 -0.730848 -0.590334 17 8 0 -2.069775 -1.166135 -0.252991 18 8 0 -2.069809 1.166119 -0.252913 19 6 0 -2.702691 -0.000037 0.350260 20 1 0 -3.765406 -0.000043 0.074707 21 1 0 -2.479355 -0.000070 1.424367 22 1 0 2.969598 -1.222850 -1.375327 23 1 0 2.969482 1.223021 -1.375292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499119 0.000000 3 C 2.574935 2.841047 0.000000 4 C 1.542718 2.574935 1.499119 0.000000 5 H 1.113792 2.125848 3.311889 2.177780 0.000000 6 H 1.109888 2.131228 3.318047 2.177970 1.772948 7 H 2.177777 3.311952 2.125852 1.113791 2.270141 8 H 2.177971 3.317983 2.131223 1.109888 2.882896 9 C 3.359518 3.352116 3.880177 3.655212 2.795317 10 H 3.571145 3.121175 4.239662 4.150189 3.121794 11 C 3.655201 3.880245 3.352056 3.359553 3.296338 12 H 4.150190 4.239729 3.121127 3.571190 4.040371 13 H 3.541440 3.929964 1.089056 2.190717 4.203650 14 H 2.190717 1.089056 3.929964 3.541439 2.505542 15 C 2.918204 2.439780 1.341457 2.502156 3.688257 16 C 2.502155 1.341457 2.439779 2.918204 3.207008 17 O 3.475570 3.860970 4.640325 3.959514 2.540347 18 O 3.959513 4.640394 3.860920 3.475614 3.427531 19 C 3.879267 4.659957 4.659898 3.879288 3.005775 20 H 4.959425 5.687953 5.687895 4.959448 4.038302 21 H 3.504665 4.575920 4.575867 3.504678 2.627378 22 H 3.500932 2.129630 3.388829 4.003726 4.122848 23 H 4.003726 3.388829 2.129630 3.500933 4.748693 6 7 8 9 10 6 H 0.000000 7 H 2.882827 0.000000 8 H 2.276310 1.772949 0.000000 9 C 4.393532 3.296442 4.729046 0.000000 10 H 4.560791 4.040464 5.234303 1.068504 0.000000 11 C 4.729014 2.795450 4.393598 1.344419 2.244519 12 H 5.234302 3.121936 4.560856 2.244518 2.898028 13 H 4.204954 2.505505 2.501426 4.566088 5.048050 14 H 2.501393 4.203722 4.204881 3.755367 3.307440 15 C 3.705215 3.207052 3.225014 3.860831 3.885205 16 C 3.225058 3.688330 3.705142 3.597373 3.295273 17 O 4.311756 3.427597 4.888850 1.405815 2.069138 18 O 4.888807 2.540461 4.311865 2.260938 3.322690 19 C 4.659426 3.005839 4.659516 2.291074 3.263225 20 H 5.709042 4.038368 5.709140 2.985415 3.892776 21 H 4.083563 2.627393 4.083657 3.011348 3.914896 22 H 4.140585 4.748781 4.765651 4.156779 3.609826 23 H 4.765739 4.122885 4.140547 4.535014 4.485349 11 12 13 14 15 11 C 0.000000 12 H 1.068504 0.000000 13 H 3.755248 3.307325 0.000000 14 H 4.566200 5.048152 5.018775 0.000000 15 C 3.597334 3.295242 2.128019 3.444541 0.000000 16 C 3.860882 3.885260 3.444541 2.128018 1.461791 17 O 2.260938 3.322690 5.325359 4.081108 4.867331 18 O 1.405815 2.069138 4.080994 5.325469 4.503526 19 C 2.291073 3.263225 5.096536 5.096645 5.239818 20 H 2.985415 3.892776 6.051341 6.051453 6.244030 21 H 3.011347 3.914895 5.015565 5.015663 5.329228 22 H 4.535100 4.485436 4.301445 2.495426 2.181305 23 H 4.156696 3.609742 2.495426 4.301445 1.087539 16 17 18 19 20 16 C 0.000000 17 O 4.503556 0.000000 18 O 4.867379 2.332254 0.000000 19 C 5.239855 1.457490 1.457490 0.000000 20 H 6.244068 2.083824 2.083824 1.097859 0.000000 21 H 5.329259 2.083505 2.083505 1.097080 1.864272 22 H 1.087539 5.163152 5.688815 6.053741 6.997010 23 H 2.181305 5.688738 5.163083 6.053672 6.996935 21 22 23 21 H 0.000000 22 H 6.246965 0.000000 23 H 6.246909 2.445871 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): 1.8342480 0.7625961 0.7248361 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 362.0917857667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585119708000E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027298 -0.000006908 -0.000095366 2 6 0.000130342 0.000020890 -0.000024033 3 6 0.000130284 -0.000020908 -0.000024144 4 6 0.000027305 0.000006870 -0.000095347 5 1 0.000014256 0.000001564 -0.000014199 6 1 -0.000008996 0.000002274 -0.000016116 7 1 0.000014226 -0.000001557 -0.000014190 8 1 -0.000008976 -0.000002269 -0.000016089 9 6 -0.000093967 -0.000000655 0.000068126 10 1 -0.000007295 0.000001486 0.000009939 11 6 -0.000093964 0.000000694 0.000068150 12 1 -0.000007296 -0.000001483 0.000009944 13 1 0.000009906 -0.000002108 -0.000001465 14 1 0.000009917 0.000002107 -0.000001446 15 6 0.000205503 0.000014733 0.000074932 16 6 0.000205573 -0.000014750 0.000074971 17 8 -0.000190171 0.000004658 0.000003088 18 8 -0.000190181 -0.000004643 0.000003129 19 6 -0.000178852 -0.000000003 -0.000036114 20 1 -0.000007742 0.000000001 -0.000006928 21 1 -0.000021390 -0.000000001 -0.000007378 22 1 0.000017110 0.000003111 0.000020278 23 1 0.000017110 -0.000003103 0.000020256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205573 RMS 0.000064677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034273012 at pt 286 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 12.62162 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940996 -0.771412 1.434634 2 6 0 1.744396 -1.420525 0.348109 3 6 0 1.744303 1.420527 0.348180 4 6 0 0.941001 0.771307 1.434714 5 1 0 -0.108440 -1.135088 1.351216 6 1 0 1.309578 -1.138177 2.415213 7 1 0 -0.108441 1.134996 1.351440 8 1 0 1.309688 1.137970 2.415292 9 6 0 -1.152994 -0.672172 -1.186680 10 1 0 -0.622958 -1.448930 -1.694083 11 6 0 -1.153013 0.672250 -1.186633 12 1 0 -0.622999 1.449057 -1.693981 13 1 0 1.741747 2.509391 0.368341 14 1 0 1.741931 -2.509390 0.368230 15 6 0 2.415727 0.730944 -0.586251 16 6 0 2.415789 -0.730852 -0.586278 17 8 0 -2.080281 -1.166132 -0.252651 18 8 0 -2.080316 1.166117 -0.252571 19 6 0 -2.715675 -0.000037 0.348047 20 1 0 -3.777262 -0.000043 0.068202 21 1 0 -2.496542 -0.000071 1.423021 22 1 0 2.990918 -1.222854 -1.367253 23 1 0 2.990792 1.223023 -1.367226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499112 0.000000 3 C 2.574933 2.841052 0.000000 4 C 1.542719 2.574933 1.499112 0.000000 5 H 1.113793 2.126194 3.312085 2.177761 0.000000 6 H 1.109911 2.131127 3.317917 2.177924 1.772815 7 H 2.177757 3.312154 2.126198 1.113792 2.270084 8 H 2.177926 3.317847 2.131122 1.109912 2.882731 9 C 3.356476 3.363106 3.889668 3.652418 2.783218 10 H 3.562843 3.126615 4.243647 4.143041 3.104363 11 C 3.652406 3.889745 3.363035 3.356511 3.286073 12 H 4.143042 4.243724 3.126555 3.562888 4.026885 13 H 3.541448 3.929969 1.089054 2.190726 4.203745 14 H 2.190727 1.089054 3.929969 3.541447 2.505761 15 C 2.918199 2.439782 1.341453 2.502148 3.688805 16 C 2.502148 1.341453 2.439782 2.918199 3.207650 17 O 3.482937 3.879921 4.656097 3.965982 2.541950 18 O 3.965980 4.656173 3.879862 3.482981 3.428698 19 C 3.891905 4.680813 4.680748 3.891927 3.015354 20 H 4.972334 5.708312 5.708247 4.972358 4.049037 21 H 3.523034 4.599856 4.599799 3.523047 2.645080 22 H 3.500936 2.129638 3.388838 4.003730 4.123566 23 H 4.003730 3.388838 2.129638 3.500936 4.749300 6 7 8 9 10 6 H 0.000000 7 H 2.882655 0.000000 8 H 2.276147 1.772816 0.000000 9 C 4.388058 3.286184 4.723941 0.000000 10 H 4.551656 4.026985 5.226292 1.068526 0.000000 11 C 4.723906 2.783357 4.388126 1.344422 2.244519 12 H 5.226289 3.104512 4.551722 2.244519 2.897987 13 H 4.204902 2.505722 2.501495 4.573835 5.051112 14 H 2.501458 4.203823 4.204822 3.764799 3.312162 15 C 3.704857 3.207698 3.224632 3.881369 3.900353 16 C 3.224680 3.688885 3.704777 3.619411 3.313133 17 O 4.313864 3.428768 4.890674 1.405798 2.069176 18 O 4.890625 2.542068 4.313978 2.260928 3.322697 19 C 4.665961 3.015421 4.666059 2.291097 3.263288 20 H 5.716620 4.049106 5.716727 2.985510 3.892885 21 H 4.094664 2.645095 4.094768 3.011210 3.914824 22 H 4.140184 4.749397 4.765256 4.184240 3.635661 23 H 4.765353 4.123607 4.140143 4.560189 4.506146 11 12 13 14 15 11 C 0.000000 12 H 1.068526 0.000000 13 H 3.764661 3.312025 0.000000 14 H 4.573963 5.051229 5.018782 0.000000 15 C 3.619366 3.313096 2.127997 3.444533 0.000000 16 C 3.881426 3.900416 3.444533 2.127996 1.461796 17 O 2.260927 3.322697 5.338820 4.098676 4.891245 18 O 1.405797 2.069176 4.098547 5.338943 4.529362 19 C 2.291096 3.263287 5.115296 5.115419 5.266738 20 H 2.985510 3.892885 6.070157 6.070282 6.270228 21 H 3.011209 3.914823 5.037147 5.037253 5.357420 22 H 4.560286 4.506246 4.301438 2.495405 2.181315 23 H 4.184147 3.635567 2.495406 4.301438 1.087549 16 17 18 19 20 16 C 0.000000 17 O 4.529395 0.000000 18 O 4.891299 2.332248 0.000000 19 C 5.266780 1.457511 1.457511 0.000000 20 H 6.270271 2.083855 2.083855 1.097853 0.000000 21 H 5.357454 2.083470 2.083470 1.097082 1.864344 22 H 1.087549 5.192554 5.715514 6.082987 7.025956 23 H 2.181315 5.715428 5.192478 6.082910 7.025873 21 22 23 21 H 0.000000 22 H 6.276388 0.000000 23 H 6.276326 2.445877 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): 1.8406325 0.7572225 0.7190017 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 361.7907964330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\exoIRCpm6500-2.chk" B after Tr= 0.000198 0.000000 -0.000168 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585500239827E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027520 -0.000006734 -0.000082236 2 6 0.000116314 0.000020581 -0.000020423 3 6 0.000116253 -0.000020601 -0.000020547 4 6 0.000027525 0.000006693 -0.000082219 5 1 0.000013991 0.000001517 -0.000012120 6 1 -0.000007817 0.000002212 -0.000015219 7 1 0.000013959 -0.000001510 -0.000012110 8 1 -0.000007796 -0.000002205 -0.000015190 9 6 -0.000087910 -0.000000605 0.000053274 10 1 -0.000007033 0.000001187 0.000007739 11 6 -0.000087912 0.000000648 0.000053297 12 1 -0.000007033 -0.000001184 0.000007745 13 1 0.000008768 -0.000002078 -0.000001181 14 1 0.000008777 0.000002076 -0.000001161 15 6 0.000178049 0.000014509 0.000069633 16 6 0.000178121 -0.000014526 0.000069671 17 8 -0.000166863 0.000003796 0.000001508 18 8 -0.000166873 -0.000003779 0.000001561 19 6 -0.000153078 -0.000000004 -0.000028758 20 1 -0.000006986 0.000000001 -0.000005347 21 1 -0.000017868 -0.000000002 -0.000005965 22 1 0.000013947 0.000003053 0.000019036 23 1 0.000013947 -0.000003045 0.000019011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178121 RMS 0.000056692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037869092 at pt 286 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 12.87924 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001378 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05312 -12.87924 2 -0.05308 -12.62162 3 -0.05304 -12.36399 4 -0.05299 -12.10636 5 -0.05293 -11.84872 6 -0.05287 -11.59108 7 -0.05281 -11.33345 8 -0.05273 -11.07582 9 -0.05265 -10.81820 10 -0.05257 -10.56060 11 -0.05248 -10.30301 12 -0.05238 -10.04544 13 -0.05227 -9.78788 14 -0.05215 -9.53033 15 -0.05201 -9.27279 16 -0.05187 -9.01525 17 -0.05170 -8.75770 18 -0.05152 -8.50015 19 -0.05132 -8.24258 20 -0.05109 -7.98501 21 -0.05083 -7.72744 22 -0.05053 -7.46985 23 -0.05020 -7.21227 24 -0.04983 -6.95469 25 -0.04940 -6.69711 26 -0.04893 -6.43953 27 -0.04839 -6.18195 28 -0.04778 -5.92437 29 -0.04710 -5.66679 30 -0.04633 -5.40921 31 -0.04546 -5.15162 32 -0.04449 -4.89403 33 -0.04341 -4.63643 34 -0.04219 -4.37883 35 -0.04083 -4.12123 36 -0.03932 -3.86362 37 -0.03765 -3.60601 38 -0.03580 -3.34840 39 -0.03375 -3.09079 40 -0.03151 -2.83318 41 -0.02905 -2.57557 42 -0.02637 -2.31796 43 -0.02348 -2.06036 44 -0.02037 -1.80278 45 -0.01707 -1.54520 46 -0.01362 -1.28764 47 -0.01009 -1.03009 48 -0.00661 -0.77255 49 -0.00343 -0.51503 50 -0.00100 -0.25751 51 0.00000 0.00000 52 -0.00128 0.25762 53 -0.00522 0.51521 54 -0.01143 0.77279 55 -0.01917 1.03037 56 -0.02783 1.28795 57 -0.03701 1.54553 58 -0.04641 1.80312 59 -0.05581 2.06072 60 -0.06499 2.31832 61 -0.07377 2.57593 62 -0.08195 2.83353 63 -0.08932 3.09112 64 -0.09566 3.34868 65 -0.10075 3.60615 66 -0.10440 3.86326 67 -0.10658 4.11865 68 -0.10763 4.36996 69 -0.10809 4.62363 70 -0.10821 4.84967 71 -0.10824 5.10401 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940996 -0.771412 1.434634 2 6 0 1.744396 -1.420525 0.348109 3 6 0 1.744303 1.420527 0.348180 4 6 0 0.941001 0.771307 1.434714 5 1 0 -0.108440 -1.135088 1.351216 6 1 0 1.309578 -1.138177 2.415213 7 1 0 -0.108441 1.134996 1.351440 8 1 0 1.309688 1.137970 2.415292 9 6 0 -1.152994 -0.672172 -1.186680 10 1 0 -0.622958 -1.448930 -1.694083 11 6 0 -1.153013 0.672250 -1.186633 12 1 0 -0.622999 1.449057 -1.693981 13 1 0 1.741747 2.509391 0.368341 14 1 0 1.741931 -2.509390 0.368230 15 6 0 2.415727 0.730944 -0.586251 16 6 0 2.415789 -0.730852 -0.586278 17 8 0 -2.080281 -1.166132 -0.252651 18 8 0 -2.080316 1.166117 -0.252571 19 6 0 -2.715675 -0.000037 0.348047 20 1 0 -3.777262 -0.000043 0.068202 21 1 0 -2.496542 -0.000071 1.423021 22 1 0 2.990918 -1.222854 -1.367253 23 1 0 2.990792 1.223023 -1.367226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499112 0.000000 3 C 2.574933 2.841052 0.000000 4 C 1.542719 2.574933 1.499112 0.000000 5 H 1.113793 2.126194 3.312085 2.177761 0.000000 6 H 1.109911 2.131127 3.317917 2.177924 1.772815 7 H 2.177757 3.312154 2.126198 1.113792 2.270084 8 H 2.177926 3.317847 2.131122 1.109912 2.882731 9 C 3.356476 3.363106 3.889668 3.652418 2.783218 10 H 3.562843 3.126615 4.243647 4.143041 3.104363 11 C 3.652406 3.889745 3.363035 3.356511 3.286073 12 H 4.143042 4.243724 3.126555 3.562888 4.026885 13 H 3.541448 3.929969 1.089054 2.190726 4.203745 14 H 2.190727 1.089054 3.929969 3.541447 2.505761 15 C 2.918199 2.439782 1.341453 2.502148 3.688805 16 C 2.502148 1.341453 2.439782 2.918199 3.207650 17 O 3.482937 3.879921 4.656097 3.965982 2.541950 18 O 3.965980 4.656173 3.879862 3.482981 3.428698 19 C 3.891905 4.680813 4.680748 3.891927 3.015354 20 H 4.972334 5.708312 5.708247 4.972358 4.049037 21 H 3.523034 4.599856 4.599799 3.523047 2.645080 22 H 3.500936 2.129638 3.388838 4.003730 4.123566 23 H 4.003730 3.388838 2.129638 3.500936 4.749300 6 7 8 9 10 6 H 0.000000 7 H 2.882655 0.000000 8 H 2.276147 1.772816 0.000000 9 C 4.388058 3.286184 4.723941 0.000000 10 H 4.551656 4.026985 5.226292 1.068526 0.000000 11 C 4.723906 2.783357 4.388126 1.344422 2.244519 12 H 5.226289 3.104512 4.551722 2.244519 2.897987 13 H 4.204902 2.505722 2.501495 4.573835 5.051112 14 H 2.501458 4.203823 4.204822 3.764799 3.312162 15 C 3.704857 3.207698 3.224632 3.881369 3.900353 16 C 3.224680 3.688885 3.704777 3.619411 3.313133 17 O 4.313864 3.428768 4.890674 1.405798 2.069176 18 O 4.890625 2.542068 4.313978 2.260928 3.322697 19 C 4.665961 3.015421 4.666059 2.291097 3.263288 20 H 5.716620 4.049106 5.716727 2.985510 3.892885 21 H 4.094664 2.645095 4.094768 3.011210 3.914824 22 H 4.140184 4.749397 4.765256 4.184240 3.635661 23 H 4.765353 4.123607 4.140143 4.560189 4.506146 11 12 13 14 15 11 C 0.000000 12 H 1.068526 0.000000 13 H 3.764661 3.312025 0.000000 14 H 4.573963 5.051229 5.018782 0.000000 15 C 3.619366 3.313096 2.127997 3.444533 0.000000 16 C 3.881426 3.900416 3.444533 2.127996 1.461796 17 O 2.260927 3.322697 5.338820 4.098676 4.891245 18 O 1.405797 2.069176 4.098547 5.338943 4.529362 19 C 2.291096 3.263287 5.115296 5.115419 5.266738 20 H 2.985510 3.892885 6.070157 6.070282 6.270228 21 H 3.011209 3.914823 5.037147 5.037253 5.357420 22 H 4.560286 4.506246 4.301438 2.495405 2.181315 23 H 4.184147 3.635567 2.495406 4.301438 1.087549 16 17 18 19 20 16 C 0.000000 17 O 4.529395 0.000000 18 O 4.891299 2.332248 0.000000 19 C 5.266780 1.457511 1.457511 0.000000 20 H 6.270271 2.083855 2.083855 1.097853 0.000000 21 H 5.357454 2.083470 2.083470 1.097082 1.864344 22 H 1.087549 5.192554 5.715514 6.082987 7.025956 23 H 2.181315 5.715428 5.192478 6.082910 7.025873 21 22 23 21 H 0.000000 22 H 6.276388 0.000000 23 H 6.276326 2.445877 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): 1.8406325 0.7572225 0.7190017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 Alpha occ. eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 Alpha occ. eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 Alpha occ. eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 Alpha occ. eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 Alpha virt. eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 Alpha virt. eigenvalues -- 0.20448 0.20604 0.21052 0.21681 0.22090 Alpha virt. eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 Alpha virt. eigenvalues -- 0.24225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.261018 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.120621 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.120622 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.261015 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851394 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862477 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.851398 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862476 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.017777 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.808442 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.017775 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808442 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867349 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867349 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177686 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.177686 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.402995 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.402994 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.801858 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.868004 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870988 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859817 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859817 Mulliken charges: 1 1 C -0.261018 2 C -0.120621 3 C -0.120622 4 C -0.261015 5 H 0.148606 6 H 0.137523 7 H 0.148602 8 H 0.137524 9 C -0.017777 10 H 0.191558 11 C -0.017775 12 H 0.191558 13 H 0.132651 14 H 0.132651 15 C -0.177686 16 C -0.177686 17 O -0.402995 18 O -0.402994 19 C 0.198142 20 H 0.131996 21 H 0.129012 22 H 0.140183 23 H 0.140183 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025111 2 C 0.012030 3 C 0.012030 4 C 0.025111 9 C 0.173781 11 C 0.173783 15 C -0.037503 16 C -0.037503 17 O -0.402995 18 O -0.402994 19 C 0.459150 APT charges: 1 1 C -0.261018 2 C -0.120621 3 C -0.120622 4 C -0.261015 5 H 0.148606 6 H 0.137523 7 H 0.148602 8 H 0.137524 9 C -0.017777 10 H 0.191558 11 C -0.017775 12 H 0.191558 13 H 0.132651 14 H 0.132651 15 C -0.177686 16 C -0.177686 17 O -0.402995 18 O -0.402994 19 C 0.198142 20 H 0.131996 21 H 0.129012 22 H 0.140183 23 H 0.140183 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025111 2 C 0.012030 3 C 0.012030 4 C 0.025111 9 C 0.173781 11 C 0.173783 15 C -0.037503 16 C -0.037503 17 O -0.402995 18 O -0.402994 19 C 0.459150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2786 Y= 0.0000 Z= 0.3676 Tot= 0.4612 N-N= 3.617907964330D+02 E-N=-6.474896966138D+02 KE=-3.714479491525D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.995 0.000 77.619 -24.840 0.000 50.941 This type of calculation cannot be archived. NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 5 minutes 47.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 03 15:40:48 2017.