Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10528. 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 12-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.71939 -1.5337 0. C 2.6476 -2.18751 0.80285 C 2.65165 0.52207 0.8058 C 1.72109 -0.12735 0.0017 H 1.12418 -2.07713 -0.72693 H 1.12704 0.41941 -0.72362 C 4.37194 -1.53156 -0.2943 H 4.11044 -2.24662 -1.05085 C 4.37202 -0.13072 -0.29151 H 4.11326 0.58653 -1.04716 H 2.8119 1.59597 0.71461 H 2.80643 -3.26123 0.70811 C 3.04114 -0.06436 2.13884 H 4.03252 0.32435 2.44707 H 2.322 0.30691 2.8987 C 3.03991 -1.60533 2.13675 H 4.03117 -1.99644 2.44242 H 2.32139 -1.9775 2.89676 O 5.44159 0.332 0.50677 O 5.44048 -1.99804 0.50253 C 6.10503 -0.83427 1.06251 H 5.96205 -0.83626 2.15072 H 7.14699 -0.83417 0.71561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.719395 -1.533700 0.000000 2 6 0 2.647603 -2.187511 0.802849 3 6 0 2.651650 0.522068 0.805799 4 6 0 1.721095 -0.127347 0.001695 5 1 0 1.124181 -2.077130 -0.726933 6 1 0 1.127040 0.419409 -0.723619 7 6 0 4.371936 -1.531558 -0.294297 8 1 0 4.110437 -2.246622 -1.050849 9 6 0 4.372023 -0.130717 -0.291508 10 1 0 4.113265 0.586528 -1.047158 11 1 0 2.811901 1.595973 0.714611 12 1 0 2.806434 -3.261234 0.708106 13 6 0 3.041138 -0.064357 2.138835 14 1 0 4.032517 0.324349 2.447071 15 1 0 2.322003 0.306911 2.898697 16 6 0 3.039907 -1.605327 2.136747 17 1 0 4.031166 -1.996437 2.442415 18 1 0 2.321392 -1.977501 2.896763 19 8 0 5.441590 0.331996 0.506769 20 8 0 5.440483 -1.998044 0.502532 21 6 0 6.105031 -0.834274 1.062508 22 1 0 5.962049 -0.836262 2.150721 23 1 0 7.146991 -0.834174 0.715605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390541 0.000000 3 C 2.396788 2.709584 0.000000 4 C 1.406355 2.396777 1.390775 0.000000 5 H 1.085370 2.161766 3.382050 2.165377 0.000000 6 H 2.165443 3.382048 2.161965 1.085322 2.496543 7 C 2.668818 2.146469 2.896027 3.014362 3.321556 8 H 2.707328 2.362112 3.638797 3.362756 3.008550 9 C 3.014925 2.898559 2.142404 2.667096 3.811377 10 H 3.364895 3.642250 2.360916 2.707801 4.016496 11 H 3.391031 3.788077 1.089618 2.160541 4.291635 12 H 2.160426 1.089534 3.787727 3.390903 2.508269 13 C 2.912145 2.539195 1.507508 2.512737 3.992318 14 H 3.845912 3.306190 2.153987 3.395079 4.929485 15 H 3.486177 3.274253 2.129597 2.990366 4.501513 16 C 2.512881 1.507357 2.539286 2.912411 3.477538 17 H 3.394673 2.153818 3.305215 3.845392 4.301377 18 H 2.991755 2.129552 3.275522 3.487814 3.817645 19 O 4.194326 3.773850 2.812350 3.782615 5.095677 20 O 3.783471 2.815363 3.771011 4.193351 4.488686 21 C 4.566391 3.721892 3.719059 4.565519 5.436511 22 H 4.807508 3.824681 3.822645 4.806929 5.764166 23 H 5.519078 4.699322 4.696341 5.518117 6.316652 6 7 8 9 10 6 H 0.000000 7 C 3.810504 0.000000 8 H 4.014406 1.073345 0.000000 9 C 3.319529 1.400844 2.263201 0.000000 10 H 3.008346 2.262741 2.833154 1.073500 0.000000 11 H 2.508299 3.637727 4.423639 2.535294 2.411713 12 H 4.291542 2.539171 2.413252 3.640115 4.426515 13 C 3.477275 3.137488 4.009958 2.771683 3.423983 14 H 4.301640 3.327866 4.341821 2.796813 3.504981 15 H 3.815988 4.216326 5.031694 3.817264 4.342416 16 C 3.992532 2.773034 3.423165 3.137743 4.011680 17 H 4.928898 2.796753 3.503109 3.327376 4.342300 18 H 4.503201 3.819222 4.342436 4.216725 5.033842 19 O 4.487409 2.293186 3.293541 1.412559 2.060078 20 O 5.094440 1.412210 2.060050 2.293255 3.292880 21 C 5.435289 2.308840 3.231008 2.309041 3.230557 22 H 5.763320 2.998334 3.958236 2.998409 3.958379 23 H 6.315271 3.034333 3.786295 3.034728 3.785396 11 12 13 14 15 11 H 0.000000 12 H 4.857214 0.000000 13 C 2.199468 3.510284 0.000000 14 H 2.471507 4.169375 1.108573 0.000000 15 H 2.583005 4.214857 1.110129 1.769217 0.000000 16 C 3.510382 2.199444 1.540972 2.192082 2.180048 17 H 4.168612 2.471337 2.192088 2.320791 2.904280 18 H 4.215697 2.583303 2.180048 2.903220 2.284413 19 O 2.925081 4.460480 2.929660 2.397982 3.931129 20 O 4.457732 2.928502 3.489053 3.340226 4.558436 21 C 4.107534 4.110533 3.337468 2.748588 4.357200 22 H 4.231030 4.233147 3.021208 2.271109 3.887962 23 H 4.969771 4.973038 4.413188 3.747012 5.417423 16 17 18 19 20 16 C 0.000000 17 H 1.108600 0.000000 18 H 1.110136 1.769214 0.000000 19 O 3.489718 3.340303 4.558671 0.000000 20 O 2.930469 2.397775 3.932110 2.330044 0.000000 21 C 3.338188 2.748760 4.357451 1.452304 1.452432 22 H 3.021683 2.271431 3.887594 2.082854 2.082858 23 H 4.413894 3.747145 5.417661 2.076525 2.076575 21 22 23 21 C 0.000000 22 H 1.097568 0.000000 23 H 1.098190 1.861088 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): 1.9000470 1.0978103 1.0231943 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 383.3655343510 Hartrees. Integral buffers will 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) = -0.543292465937E-02 A.U. after 18 cycles NFock= 17 Conv=0.57D-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=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=8.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.85D-05 Max=5.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=1.00D-07 Max=1.27D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.74D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.95D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65775 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50340 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47425 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39271 -0.30821 -0.30189 Alpha virt. eigenvalues -- 0.01158 0.01460 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.200918 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.081253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201813 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857899 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857835 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993182 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823198 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.992992 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823318 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870194 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870157 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258336 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857457 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862197 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258163 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857458 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862210 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.426052 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425639 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791312 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876215 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871851 Mulliken charges: 1 1 C -0.200918 2 C -0.081253 3 C -0.080351 4 C -0.201813 5 H 0.142101 6 H 0.142165 7 C 0.006818 8 H 0.176802 9 C 0.007008 10 H 0.176682 11 H 0.129806 12 H 0.129843 13 C -0.258336 14 H 0.142543 15 H 0.137803 16 C -0.258163 17 H 0.142542 18 H 0.137790 19 O -0.426052 20 O -0.425639 21 C 0.208688 22 H 0.123785 23 H 0.128149 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058818 2 C 0.048590 3 C 0.049455 4 C -0.059648 7 C 0.183620 9 C 0.183690 13 C 0.022011 16 C 0.022169 19 O -0.426052 20 O -0.425639 21 C 0.460622 APT charges: 1 1 C -0.200918 2 C -0.081253 3 C -0.080351 4 C -0.201813 5 H 0.142101 6 H 0.142165 7 C 0.006818 8 H 0.176802 9 C 0.007008 10 H 0.176682 11 H 0.129806 12 H 0.129843 13 C -0.258336 14 H 0.142543 15 H 0.137803 16 C -0.258163 17 H 0.142542 18 H 0.137790 19 O -0.426052 20 O -0.425639 21 C 0.208688 22 H 0.123785 23 H 0.128149 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.058818 2 C 0.048590 3 C 0.049455 4 C -0.059648 7 C 0.183620 9 C 0.183690 13 C 0.022011 16 C 0.022169 19 O -0.426052 20 O -0.425639 21 C 0.460622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0679 Y= -0.0020 Z= 0.2344 Tot= 0.2441 N-N= 3.833655343510D+02 E-N=-6.904648801619D+02 KE=-3.754909821692D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.521 -0.059 83.837 10.162 0.027 46.267 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008475 0.000042537 -0.000024920 2 6 0.000040502 -0.000007187 -0.000004453 3 6 -0.000007314 0.000009499 0.000009219 4 6 0.000005115 -0.000032915 -0.000009247 5 1 -0.000002890 -0.000000075 0.000003074 6 1 -0.000002011 -0.000000074 0.000001952 7 6 -0.000024440 -0.000025972 0.000023239 8 1 -0.000006540 0.000000274 -0.000006765 9 6 0.000008517 0.000023525 -0.000004925 10 1 -0.000001540 -0.000000183 -0.000001160 11 1 -0.000003288 0.000001245 0.000003224 12 1 -0.000008246 -0.000004899 0.000005448 13 6 -0.000001004 -0.000002672 -0.000001676 14 1 0.000001145 -0.000002478 -0.000001552 15 1 0.000001969 0.000002373 0.000000912 16 6 -0.000002093 0.000001518 0.000004572 17 1 0.000001887 0.000002578 -0.000001744 18 1 0.000002763 -0.000002368 0.000001231 19 8 -0.000003779 0.000000240 -0.000004882 20 8 0.000010071 -0.000001838 0.000005394 21 6 -0.000000305 -0.000003296 0.000003592 22 1 0.000000304 0.000000229 -0.000000128 23 1 -0.000000349 -0.000000061 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042537 RMS 0.000011194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2578 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041740 -0.706731 -0.681260 2 6 0 -1.132284 -1.358580 0.125414 3 6 0 -1.128304 1.358497 0.128414 4 6 0 -2.040026 0.711010 -0.679545 5 1 0 -2.631220 -1.241803 -1.419130 6 1 0 -2.628365 1.249415 -1.415839 7 6 0 0.622315 -0.691703 -0.988141 8 1 0 0.331197 -1.420698 -1.720090 9 6 0 0.622463 0.694769 -0.985411 10 1 0 0.334000 1.425967 -1.716403 11 1 0 -0.951764 2.429510 0.031938 12 1 0 -0.957310 -2.429459 0.025478 13 6 0 -0.721665 0.768191 1.454101 14 1 0 0.269939 1.157526 1.759430 15 1 0 -1.439045 1.138754 2.216992 16 6 0 -0.722896 -0.772539 1.452009 17 1 0 0.268578 -1.164269 1.754779 18 1 0 -1.439663 -1.144023 2.215030 19 8 0 1.678516 1.165009 -0.176522 20 8 0 1.677417 -1.165725 -0.180750 21 6 0 2.342762 -0.001611 0.379207 22 1 0 2.199103 -0.003588 1.467257 23 1 0 3.384685 -0.001507 0.032356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379398 0.000000 3 C 2.398979 2.717081 0.000000 4 C 1.417743 2.398991 1.379592 0.000000 5 H 1.085468 2.155472 3.378640 2.170247 0.000000 6 H 2.170309 3.378661 2.155643 1.085426 2.491221 7 C 2.681714 2.182509 2.917994 3.025045 3.327739 8 H 2.686958 2.356166 3.642943 3.354044 2.983034 9 C 3.025671 2.920498 2.178607 2.680049 3.811151 10 H 3.356197 3.646365 2.355045 2.687422 3.999737 11 H 3.395983 3.793540 1.089744 2.154940 4.290071 12 H 2.154822 1.089673 3.793211 3.395862 2.509859 13 C 2.911658 2.541096 1.507071 2.508743 3.992734 14 H 3.843992 3.311650 2.157704 3.388793 4.927143 15 H 3.488397 3.271922 2.122971 2.988992 4.506630 16 C 2.508887 1.506949 2.541176 2.911919 3.479274 17 H 3.388391 2.157545 3.310694 3.843469 4.299830 18 H 2.990354 2.122973 3.273151 3.490007 3.825766 19 O 4.195054 3.789494 2.829958 3.779776 5.090250 20 O 3.780649 2.832904 3.786733 4.194080 4.483717 21 C 4.565702 3.739213 3.736454 4.564823 5.432548 22 H 4.805755 3.838578 3.836589 4.805167 5.761634 23 H 5.518394 4.717342 4.714437 5.517425 6.311597 6 7 8 9 10 6 H 0.000000 7 C 3.810221 0.000000 8 H 3.997633 1.073281 0.000000 9 C 3.325775 1.386475 2.258271 0.000000 10 H 2.982803 2.257880 2.846669 1.073411 0.000000 11 H 2.509915 3.641464 4.420372 2.553921 2.391022 12 H 4.289980 2.557818 2.392666 3.643951 4.423341 13 C 3.479027 3.146763 3.996903 2.786268 3.405759 14 H 4.300109 3.330611 4.331056 2.805810 3.486773 15 H 3.824158 4.227607 5.018482 3.834361 4.324093 16 C 3.992951 2.787555 3.404913 3.147062 3.998662 17 H 4.926557 2.805719 3.484880 3.330150 4.331595 18 H 4.508300 3.836229 4.324079 4.228043 5.020648 19 O 4.482438 2.285097 3.299054 1.410914 2.060839 20 O 5.089017 1.410608 2.060797 2.285135 3.298464 21 C 5.431331 2.303433 3.235313 2.303596 3.234917 22 H 5.760790 2.998123 3.956824 2.998179 3.957010 23 H 6.310217 3.024644 3.795914 3.024983 3.795066 11 12 13 14 15 11 H 0.000000 12 H 4.858976 0.000000 13 C 2.198971 3.510193 0.000000 14 H 2.468750 4.168836 1.108191 0.000000 15 H 2.584174 4.215085 1.110835 1.769277 0.000000 16 C 3.510284 2.198938 1.540732 2.192118 2.179703 17 H 4.168052 2.468601 2.192120 2.321800 2.904054 18 H 4.215931 2.584405 2.179701 2.903005 2.282778 19 O 2.925883 4.461904 2.928697 2.394171 3.930494 20 O 4.459096 2.929392 3.488318 3.338081 4.557644 21 C 4.109117 4.112182 3.337470 2.746854 4.356598 22 H 4.231792 4.233972 3.021043 2.270512 3.886279 23 H 4.971381 4.974728 4.413151 3.745368 5.416752 16 17 18 19 20 16 C 0.000000 17 H 1.108216 0.000000 18 H 1.110836 1.769273 0.000000 19 O 3.488981 3.338171 4.557872 0.000000 20 O 2.929505 2.393972 3.931466 2.330738 0.000000 21 C 3.338187 2.747037 4.356844 1.452949 1.453065 22 H 3.021522 2.270854 3.885921 2.082940 2.082942 23 H 4.413856 3.745515 5.416987 2.077355 2.077398 21 22 23 21 C 0.000000 22 H 1.097495 0.000000 23 H 1.098139 1.861330 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): 1.8962952 1.0946093 1.0204640 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 383.2028332775 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -7.111666 1.573516 -1.292242 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) = -0.643358738267E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-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=2.61D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=4.02D-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=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.18D-08 Max=1.30D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000556773 -0.002757750 0.001031993 2 6 -0.010182265 -0.003167878 0.005013457 3 6 -0.010278045 0.003184338 0.005062814 4 6 0.000577647 0.002764087 0.001058977 5 1 0.000437417 0.000171719 -0.000416838 6 1 0.000438401 -0.000172302 -0.000419463 7 6 0.008977952 0.002845601 -0.007041037 8 1 -0.000751618 -0.000110099 0.000959537 9 6 0.009058479 -0.002845577 -0.007106685 10 1 -0.000750011 0.000110960 0.000966502 11 1 -0.000151695 0.000058967 0.000153865 12 1 -0.000160724 -0.000064919 0.000158343 13 6 0.000094344 -0.000044880 -0.000511970 14 1 0.000034787 0.000031592 -0.000284056 15 1 0.000175038 -0.000068177 0.000185050 16 6 0.000093163 0.000042718 -0.000508606 17 1 0.000034925 -0.000030950 -0.000283925 18 1 0.000175338 0.000066861 0.000183684 19 8 0.000363964 0.000285103 0.000615531 20 8 0.000385921 -0.000291893 0.000634758 21 6 0.000789246 -0.000007973 0.000487319 22 1 0.000030153 0.000000574 0.000027735 23 1 0.000050809 -0.000000121 0.000033014 ------------------------------------------------------------------- Cartesian Forces: Max 0.010278045 RMS 0.002909546 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 = 0.000020104 at pt 18 Maximum DWI gradient std dev = 0.028959157 at pt 22 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 -2.040601 -0.711332 -0.679367 2 6 0 -1.148593 -1.363247 0.132929 3 6 0 -1.144765 1.363207 0.136027 4 6 0 -2.038875 0.715612 -0.677626 5 1 0 -2.623823 -1.239232 -1.427270 6 1 0 -2.620942 1.246838 -1.424028 7 6 0 0.636468 -0.686450 -0.998936 8 1 0 0.316897 -1.426308 -1.706495 9 6 0 0.636753 0.689504 -0.996322 10 1 0 0.319676 1.431641 -1.702762 11 1 0 -0.955463 2.431531 0.035219 12 1 0 -0.961123 -2.431521 0.028810 13 6 0 -0.721613 0.768133 1.453433 14 1 0 0.270939 1.157919 1.754119 15 1 0 -1.435522 1.137507 2.221061 16 6 0 -0.722837 -0.772484 1.451338 17 1 0 0.269572 -1.164643 1.749492 18 1 0 -1.436152 -1.142817 2.219046 19 8 0 1.679092 1.165379 -0.175779 20 8 0 1.678012 -1.166107 -0.179985 21 6 0 2.344011 -0.001623 0.379942 22 1 0 2.199731 -0.003572 1.467823 23 1 0 3.385843 -0.001511 0.032999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371312 0.000000 3 C 2.402312 2.726459 0.000000 4 C 1.426946 2.402344 1.371438 0.000000 5 H 1.085442 2.150791 3.377011 2.173832 0.000000 6 H 2.173878 3.377051 2.150910 1.085412 2.486074 7 C 2.696190 2.219372 2.943132 3.037511 3.334446 8 H 2.669078 2.352682 3.648662 3.346051 2.959864 9 C 3.038261 2.945582 2.215828 2.694668 3.812754 10 H 3.348220 3.651982 2.351683 2.669525 3.984174 11 H 3.400845 3.800945 1.089639 2.150885 4.289149 12 H 2.150777 1.089585 3.800682 3.400743 2.511234 13 C 2.911594 2.543388 1.506230 2.505862 3.993290 14 H 3.841766 3.316565 2.159764 3.382936 4.924146 15 H 3.492393 3.270535 2.117274 2.990722 4.513454 16 C 2.506022 1.506145 2.543471 2.911850 3.481089 17 H 3.382565 2.159609 3.315667 3.841248 4.297571 18 H 2.992045 2.117349 3.271702 3.493958 3.836076 19 O 4.196637 3.805923 2.847898 3.778547 5.085613 20 O 3.779456 2.850697 3.803336 4.195684 4.479604 21 C 4.566251 3.756769 3.754172 4.565366 5.429278 22 H 4.805389 3.852523 3.850638 4.804784 5.759782 23 H 5.518842 4.735549 4.732809 5.517864 6.307173 6 7 8 9 10 6 H 0.000000 7 C 3.811695 0.000000 8 H 3.982009 1.072453 0.000000 9 C 3.332586 1.375956 2.254621 0.000000 10 H 2.959574 2.254337 2.857953 1.072549 0.000000 11 H 2.511318 3.650414 4.419885 2.575633 2.376202 12 H 4.289064 2.579503 2.378040 3.653068 4.422987 13 C 3.480860 3.158212 3.984873 2.802256 3.389113 14 H 4.297848 3.333859 4.319281 2.813922 3.468043 15 H 3.834560 4.241267 5.006977 3.853127 4.308552 16 C 3.993519 2.803383 3.388280 3.158628 3.986646 17 H 4.923570 2.813742 3.466202 3.333494 4.319868 18 H 4.515105 3.854794 4.308528 4.241807 5.009126 19 O 4.478286 2.279018 3.303863 1.409332 2.061693 20 O 5.084383 1.409102 2.061691 2.279017 3.303365 21 C 5.428049 2.299130 3.239157 2.299237 3.238801 22 H 5.758924 2.999169 3.955443 2.999210 3.955634 23 H 6.305773 3.015477 3.804513 3.015709 3.803705 11 12 13 14 15 11 H 0.000000 12 H 4.863060 0.000000 13 C 2.198388 3.510655 0.000000 14 H 2.465921 4.168782 1.107928 0.000000 15 H 2.585123 4.215327 1.111466 1.769311 0.000000 16 C 3.510729 2.198356 1.540618 2.192195 2.179096 17 H 4.167962 2.465834 2.192195 2.322567 2.903380 18 H 4.216175 2.585255 2.179096 2.902362 2.280325 19 O 2.930620 4.466574 2.928399 2.389029 3.930196 20 O 4.463687 2.934264 3.488200 3.334923 4.556946 21 C 4.114073 4.117233 3.338106 2.744180 4.355710 22 H 4.235248 4.237533 3.021586 2.269640 3.883876 23 H 4.976609 4.980069 4.413749 3.742881 5.415768 16 17 18 19 20 16 C 0.000000 17 H 1.107953 0.000000 18 H 1.111459 1.769308 0.000000 19 O 3.488852 3.335030 4.557160 0.000000 20 O 2.929203 2.388847 3.931147 2.331490 0.000000 21 C 3.338813 2.744373 4.355945 1.453561 1.453649 22 H 3.022069 2.270008 3.883537 2.083012 2.083014 23 H 4.414447 3.743043 5.415997 2.078033 2.078060 21 22 23 21 C 0.000000 22 H 1.097408 0.000000 23 H 1.098082 1.861608 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): 1.8911410 1.0906878 1.0171061 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 382.9623622468 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000121 0.000000 0.000185 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.887628875216E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-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=3.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.92D-08 Max=1.03D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.37D-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 0.000614551 -0.003797377 0.001484702 2 6 -0.015914233 -0.005005322 0.007988192 3 6 -0.016009946 0.005038465 0.008062980 4 6 0.000616748 0.003792918 0.001498274 5 1 0.000634977 0.000237781 -0.000658117 6 1 0.000636017 -0.000238632 -0.000660940 7 6 0.014114988 0.004023917 -0.011179144 8 1 -0.001038056 -0.000271571 0.001234811 9 6 0.014207052 -0.004023520 -0.011258398 10 1 -0.001042836 0.000272095 0.001238077 11 1 -0.000410017 0.000189554 0.000337964 12 1 -0.000414501 -0.000192123 0.000339854 13 6 -0.000123768 -0.000018141 -0.000596707 14 1 0.000077386 0.000038314 -0.000503639 15 1 0.000338711 -0.000126656 0.000388135 16 6 -0.000118039 0.000016569 -0.000606190 17 1 0.000076497 -0.000037060 -0.000501897 18 1 0.000337241 0.000123414 0.000383489 19 8 0.000941793 0.000482787 0.001042047 20 8 0.000954062 -0.000497101 0.001062337 21 6 0.001359620 -0.000008821 0.000797898 22 1 0.000061124 0.000000901 0.000048515 23 1 0.000100630 -0.000000393 0.000057758 ------------------------------------------------------------------- Cartesian Forces: Max 0.016009946 RMS 0.004543936 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 = 0.000016855 at pt 45 Maximum DWI gradient std dev = 0.018744232 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25759 NET REACTION COORDINATE UP TO THIS POINT = 0.51522 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040034 -0.715076 -0.677867 2 6 0 -1.164733 -1.368264 0.140986 3 6 0 -1.160998 1.368256 0.144157 4 6 0 -2.038305 0.719351 -0.676112 5 1 0 -2.616648 -1.236691 -1.435297 6 1 0 -2.613758 1.244289 -1.432091 7 6 0 0.650810 -0.682339 -1.010232 8 1 0 0.304711 -1.431229 -1.694309 9 6 0 0.651182 0.685394 -1.007693 10 1 0 0.307430 1.436588 -1.690544 11 1 0 -0.961580 2.434308 0.039890 12 1 0 -0.967290 -2.434320 0.033500 13 6 0 -0.721879 0.768131 1.452949 14 1 0 0.272111 1.158267 1.747754 15 1 0 -1.431104 1.135962 2.226439 16 6 0 -0.723097 -0.772484 1.450844 17 1 0 0.270731 -1.164976 1.743146 18 1 0 -1.431750 -1.141314 2.224365 19 8 0 1.679957 1.165755 -0.174963 20 8 0 1.678886 -1.166494 -0.179153 21 6 0 2.345440 -0.001632 0.380759 22 1 0 2.200551 -0.003562 1.468463 23 1 0 3.387197 -0.001517 0.033731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365037 0.000000 3 C 2.405972 2.736525 0.000000 4 C 1.434430 2.406016 1.365132 0.000000 5 H 1.085479 2.147099 3.376291 2.176452 0.000000 6 H 2.176494 3.376341 2.147193 1.085454 2.480984 7 C 2.711489 2.256544 2.969883 3.050854 3.341297 8 H 2.654026 2.351922 3.655869 3.339378 2.939263 9 C 3.051679 2.972293 2.253233 2.710063 3.815229 10 H 3.341520 3.659093 2.350974 2.654425 3.970114 11 H 3.405416 3.809337 1.089543 2.147806 4.288550 12 H 2.147701 1.089501 3.809115 3.405329 2.512381 13 C 2.911669 2.545889 1.505295 2.503649 3.993923 14 H 3.839149 3.321082 2.160884 3.377247 4.920626 15 H 3.497447 3.269742 2.112538 2.994505 4.521427 16 C 2.503803 1.505232 2.545969 2.911921 3.482934 17 H 3.376884 2.160740 3.320223 3.838638 4.294717 18 H 2.995771 2.112646 3.270859 3.498965 3.847883 19 O 4.198663 3.822741 2.865985 3.778346 5.081438 20 O 3.779267 2.868688 3.820266 4.197724 4.475984 21 C 4.567502 3.774453 3.771960 4.566620 5.426394 22 H 4.805783 3.866491 3.864671 4.805175 5.758284 23 H 5.519997 4.753901 4.751268 5.519021 6.303162 6 7 8 9 10 6 H 0.000000 7 C 3.814087 0.000000 8 H 3.967948 1.071719 0.000000 9 C 3.339508 1.367736 2.252016 0.000000 10 H 2.938896 2.251796 2.867821 1.071794 0.000000 11 H 2.512481 3.662792 4.421913 2.599449 2.366481 12 H 4.288471 2.603279 2.368439 3.665536 4.425061 13 C 3.482727 3.171025 3.974456 2.819025 3.374590 14 H 4.295003 3.337324 4.307476 2.821311 3.449725 15 H 3.846459 4.256363 4.997578 3.872795 4.296002 16 C 3.994156 2.820043 3.373769 3.171507 3.976217 17 H 4.920057 2.821079 3.447918 3.337025 4.308098 18 H 4.523043 3.874317 4.295969 4.256956 4.999684 19 O 4.474654 2.274264 3.308178 1.408036 2.062564 20 O 5.080209 1.407849 2.062556 2.274235 3.307753 21 C 5.425163 2.295647 3.242566 2.295717 3.242262 22 H 5.757423 3.001062 3.954184 3.001093 3.954399 23 H 6.301755 3.006858 3.812075 3.007023 3.811330 11 12 13 14 15 11 H 0.000000 12 H 4.868636 0.000000 13 C 2.197803 3.511518 0.000000 14 H 2.463143 4.169108 1.107760 0.000000 15 H 2.585953 4.215568 1.112019 1.769344 0.000000 16 C 3.511578 2.197770 1.540617 2.192349 2.178299 17 H 4.168275 2.463091 2.192349 2.323248 2.902435 18 H 4.216404 2.586016 2.178298 2.901444 2.277277 19 O 2.938215 4.473469 2.928655 2.383050 3.930181 20 O 4.470550 2.941913 3.488582 3.331141 4.556338 21 C 4.121454 4.124651 3.339247 2.740937 4.354646 22 H 4.240649 4.242985 3.022639 2.268641 3.880974 23 H 4.984490 4.987995 4.414866 3.739884 5.414596 16 17 18 19 20 16 C 0.000000 17 H 1.107784 0.000000 18 H 1.112007 1.769342 0.000000 19 O 3.489225 3.331272 4.556541 0.000000 20 O 2.929447 2.382884 3.931106 2.332254 0.000000 21 C 3.339943 2.741147 4.354874 1.454128 1.454201 22 H 3.023123 2.269040 3.880655 2.083067 2.083072 23 H 4.415554 3.740067 5.414819 2.078640 2.078658 21 22 23 21 C 0.000000 22 H 1.097313 0.000000 23 H 1.098037 1.861878 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): 1.8852493 1.0862954 1.0134006 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 382.6729338194 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000105 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120542827412E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=1.89D-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=8.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.39D-06 Max=1.41D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.85D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.72D-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 0.000181460 -0.003604351 0.001353061 2 6 -0.018377393 -0.006078566 0.009736157 3 6 -0.018483010 0.006114735 0.009820819 4 6 0.000181171 0.003599721 0.001366575 5 1 0.000695436 0.000259018 -0.000746068 6 1 0.000696535 -0.000260085 -0.000749490 7 6 0.016579514 0.003583009 -0.013442551 8 1 -0.000991478 -0.000299535 0.001200802 9 6 0.016679468 -0.003579511 -0.013527856 10 1 -0.000997468 0.000300575 0.001204815 11 1 -0.000743530 0.000311306 0.000542493 12 1 -0.000747698 -0.000313316 0.000543787 13 6 -0.000542373 0.000042651 -0.000429339 14 1 0.000111993 0.000029573 -0.000688954 15 1 0.000491967 -0.000169611 0.000586636 16 6 -0.000535070 -0.000044019 -0.000443112 17 1 0.000110739 -0.000027943 -0.000687004 18 1 0.000490202 0.000164971 0.000580755 19 8 0.001585422 0.000566933 0.001300413 20 8 0.001596607 -0.000585554 0.001325604 21 6 0.001786071 -0.000010404 0.001011427 22 1 0.000091491 0.000001015 0.000064556 23 1 0.000139943 -0.000000610 0.000076474 ------------------------------------------------------------------- Cartesian Forces: Max 0.018483010 RMS 0.005306325 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 = 0.000011148 at pt 45 Maximum DWI gradient std dev = 0.010338079 at pt 47 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.77283 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039965 -0.718032 -0.676738 2 6 0 -1.180669 -1.373490 0.149439 3 6 0 -1.177023 1.373514 0.152682 4 6 0 -2.038238 0.722302 -0.674971 5 1 0 -2.609889 -1.234264 -1.442985 6 1 0 -2.606988 1.241852 -1.439816 7 6 0 0.665226 -0.679304 -1.021909 8 1 0 0.295133 -1.435359 -1.684151 9 6 0 0.665682 0.682363 -1.019443 10 1 0 0.297788 1.440741 -1.680349 11 1 0 -0.970590 2.437901 0.046175 12 1 0 -0.976337 -2.437930 0.039795 13 6 0 -0.722508 0.768184 1.452705 14 1 0 0.273477 1.158468 1.740255 15 1 0 -1.425659 1.134232 2.233207 16 6 0 -0.723720 -0.772538 1.450586 17 1 0 0.272082 -1.165160 1.735666 18 1 0 -1.426323 -1.139635 2.231069 19 8 0 1.681146 1.166122 -0.174105 20 8 0 1.680081 -1.166873 -0.178279 21 6 0 2.347058 -0.001641 0.381653 22 1 0 2.201581 -0.003551 1.469179 23 1 0 3.388775 -0.001524 0.034581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360362 0.000000 3 C 2.409807 2.747008 0.000000 4 C 1.440336 2.409860 1.360433 0.000000 5 H 1.085562 2.144264 3.376354 2.178252 0.000000 6 H 2.178291 3.376409 2.144339 1.085541 2.476120 7 C 2.727398 2.293748 2.997934 3.064895 3.348382 8 H 2.642371 2.354543 3.664828 3.334451 2.921943 9 C 3.065792 3.000305 2.290661 2.726066 3.818666 10 H 3.336559 3.667950 2.353634 2.642717 3.958103 11 H 3.409704 3.818573 1.089440 2.145508 4.288321 12 H 2.145407 1.089406 3.818392 3.409632 2.513153 13 C 2.911881 2.548564 1.504349 2.502050 3.994624 14 H 3.836029 3.325064 2.161153 3.371585 4.916501 15 H 3.503717 3.269676 2.108947 3.000406 4.530625 16 C 2.502195 1.504304 2.548642 2.912129 3.484764 17 H 3.371228 2.161019 3.324245 3.835526 4.291195 18 H 3.001607 2.109079 3.270743 3.505184 3.861147 19 O 4.201112 3.839830 2.884256 3.779108 5.077883 20 O 3.780035 2.886863 3.837466 4.200188 4.473016 21 C 4.569396 3.792197 3.789806 4.568519 5.424020 22 H 4.806886 3.880472 3.878716 4.806278 5.757222 23 H 5.521828 4.772348 4.769821 5.520856 6.299748 6 7 8 9 10 6 H 0.000000 7 C 3.817444 0.000000 8 H 3.955941 1.071051 0.000000 9 C 3.346657 1.361669 2.250309 0.000000 10 H 2.921496 2.250143 2.876104 1.071111 0.000000 11 H 2.513266 3.678813 4.426989 2.625803 2.363048 12 H 4.288248 2.629583 2.365116 3.681635 4.430166 13 C 3.484581 3.185081 3.966239 2.836538 3.362939 14 H 4.291490 3.340723 4.295924 2.827797 3.432317 15 H 3.859821 4.272762 4.990953 3.893280 4.287206 16 C 3.994858 2.837446 3.362138 3.185627 3.967976 17 H 4.915938 2.827515 3.430552 3.340492 4.296573 18 H 4.532202 3.894656 4.287167 4.273405 4.993004 19 O 4.471673 2.270785 3.311944 1.407049 2.063459 20 O 5.076653 1.406900 2.063448 2.270735 3.311585 21 C 5.422786 2.292984 3.245534 2.293023 3.245277 22 H 5.756355 3.003756 3.953240 3.003781 3.953471 23 H 6.298334 2.998880 3.818448 2.998983 3.817762 11 12 13 14 15 11 H 0.000000 12 H 4.875839 0.000000 13 C 2.197231 3.512820 0.000000 14 H 2.460601 4.169854 1.107698 0.000000 15 H 2.586454 4.215838 1.112473 1.769365 0.000000 16 C 3.512866 2.197198 1.540723 2.192508 2.177380 17 H 4.169012 2.460584 2.192509 2.323633 2.901220 18 H 4.216660 2.586453 2.177379 2.900258 2.273869 19 O 2.949178 4.482985 2.929577 2.376209 3.930447 20 O 4.480048 2.952914 3.489554 3.326638 4.555873 21 C 4.131670 4.134892 3.340961 2.737041 4.353374 22 H 4.248329 4.250706 3.024259 2.267456 3.877520 23 H 4.995497 4.999031 4.416580 3.736307 5.413195 16 17 18 19 20 16 C 0.000000 17 H 1.107721 0.000000 18 H 1.112458 1.769365 0.000000 19 O 3.490187 3.326795 4.556067 0.000000 20 O 2.930352 2.376058 3.931341 2.332999 0.000000 21 C 3.341644 2.737272 4.353594 1.454639 1.454699 22 H 3.024743 2.267888 3.877222 2.083116 2.083122 23 H 4.417256 3.736512 5.413412 2.079168 2.079179 21 22 23 21 C 0.000000 22 H 1.097215 0.000000 23 H 1.098013 1.862124 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): 1.8786976 1.0814415 1.0093763 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 382.3353978246 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155342074527E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-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=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.82D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.13D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.75D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=4.95D-08 Max=6.95D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.56D-09 Max=8.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270904 -0.002989667 0.001081147 2 6 -0.019035859 -0.006425612 0.010478357 3 6 -0.019140300 0.006462085 0.010565038 4 6 -0.000275118 0.002984879 0.001092674 5 1 0.000675848 0.000252077 -0.000739248 6 1 0.000677057 -0.000253338 -0.000742741 7 6 0.017376773 0.002744785 -0.014376583 8 1 -0.000770240 -0.000268335 0.000998683 9 6 0.017473154 -0.002737476 -0.014460371 10 1 -0.000776409 0.000269143 0.001003235 11 1 -0.001073597 0.000409671 0.000728399 12 1 -0.001076545 -0.000411059 0.000728686 13 6 -0.001007231 0.000105432 -0.000132379 14 1 0.000132941 0.000011189 -0.000829065 15 1 0.000618616 -0.000188597 0.000743503 16 6 -0.000998050 -0.000106478 -0.000149990 17 1 0.000131551 -0.000009202 -0.000826930 18 1 0.000616652 0.000182954 0.000736758 19 8 0.002172901 0.000557366 0.001385206 20 8 0.002180817 -0.000579211 0.001413661 21 6 0.002081686 -0.000010831 0.001133054 22 1 0.000115511 0.000001062 0.000074907 23 1 0.000170745 -0.000000837 0.000093997 ------------------------------------------------------------------- Cartesian Forces: Max 0.019140300 RMS 0.005550734 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 = 0.000006722 at pt 34 Maximum DWI gradient std dev = 0.007210585 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 1.03045 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040268 -0.720341 -0.675888 2 6 0 -1.196424 -1.378729 0.158114 3 6 0 -1.192863 1.378782 0.161428 4 6 0 -2.038544 0.724607 -0.674112 5 1 0 -2.603639 -1.231995 -1.450179 6 1 0 -2.600727 1.239572 -1.447045 7 6 0 0.679635 -0.677101 -1.033820 8 1 0 0.288366 -1.438709 -1.676282 9 6 0 0.680168 0.680166 -1.031421 10 1 0 0.290959 1.444109 -1.672439 11 1 0 -0.982539 2.442218 0.054054 12 1 0 -0.988310 -2.442258 0.047672 13 6 0 -0.723507 0.768280 1.452725 14 1 0 0.274984 1.158481 1.731692 15 1 0 -1.419234 1.132467 2.241201 16 6 0 -0.724711 -0.772635 1.450591 17 1 0 0.273574 -1.165152 1.727123 18 1 0 -1.419915 -1.137928 2.238992 19 8 0 1.682651 1.166452 -0.173255 20 8 0 1.681590 -1.167218 -0.177410 21 6 0 2.348857 -0.001650 0.382607 22 1 0 2.202793 -0.003541 1.469957 23 1 0 3.390590 -0.001533 0.035589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356874 0.000000 3 C 2.413610 2.757516 0.000000 4 C 1.444951 2.413668 1.356926 0.000000 5 H 1.085681 2.142053 3.376940 2.179428 0.000000 6 H 2.179463 3.376997 2.142113 1.085663 2.471571 7 C 2.743694 2.330791 3.026801 3.079396 3.355764 8 H 2.634270 2.360764 3.675524 3.331485 2.908186 9 C 3.080356 3.029132 2.327917 2.742451 3.822970 10 H 3.333554 3.678539 2.359887 2.634564 3.948371 11 H 3.413706 3.828344 1.089340 2.143726 4.288417 12 H 2.143630 1.089313 3.828202 3.413649 2.513480 13 C 2.912189 2.551336 1.503481 2.500933 3.995353 14 H 3.832336 3.328456 2.160749 3.365791 4.911735 15 H 3.511123 3.270321 2.106507 3.008146 4.540901 16 C 2.501067 1.503449 2.551412 2.912431 3.486524 17 H 3.365439 2.160624 3.327677 3.831842 4.286965 18 H 3.009276 2.106653 3.271339 3.512537 3.875569 19 O 4.203898 3.857049 2.902701 3.780659 5.074975 20 O 3.781587 2.905215 3.854790 4.202989 4.470718 21 C 4.571799 3.809955 3.807662 4.570929 5.422183 22 H 4.808535 3.894451 3.892755 4.807928 5.756568 23 H 5.524228 4.790864 4.788438 5.523265 6.297009 6 7 8 9 10 6 H 0.000000 7 C 3.821671 0.000000 8 H 3.946214 1.070465 0.000000 9 C 3.354095 1.357269 2.249219 0.000000 10 H 2.907661 2.249097 2.882822 1.070513 0.000000 11 H 2.513601 3.698168 4.435185 2.654747 2.366179 12 H 4.288349 2.658467 2.368338 3.701052 4.438374 13 C 3.486365 3.200131 3.960476 2.854653 3.354480 14 H 4.287267 3.343824 4.284841 2.833328 3.416130 15 H 3.874346 4.290169 4.987336 3.914348 4.282343 16 C 3.995586 2.855453 3.353701 3.200734 3.962178 17 H 4.911176 2.833000 3.414413 3.343663 4.285507 18 H 4.542433 3.915581 4.282297 4.290853 4.989319 19 O 4.469365 2.268326 3.315115 1.406377 2.064329 20 O 5.073741 1.406260 2.064315 2.268261 3.314815 21 C 5.420945 2.291026 3.248043 2.291041 3.247826 22 H 5.755696 3.007090 3.952664 3.007113 3.952904 23 H 6.295588 2.991538 3.823581 2.991590 3.822951 11 12 13 14 15 11 H 0.000000 12 H 4.884484 0.000000 13 C 2.196690 3.514519 0.000000 14 H 2.458417 4.170989 1.107729 0.000000 15 H 2.586458 4.216150 1.112818 1.769365 0.000000 16 C 3.514551 2.196658 1.540917 2.192627 2.176428 17 H 4.170144 2.458436 2.192629 2.323637 2.899815 18 H 4.216954 2.586396 2.176426 2.898885 2.270396 19 O 2.963526 4.495067 2.931202 2.368631 3.930960 20 O 4.492125 2.967280 3.491129 3.321458 4.555583 21 C 4.144712 4.147943 3.343257 2.732560 4.351908 22 H 4.258269 4.260677 3.026422 2.266108 3.873552 23 H 5.009643 5.013187 4.418900 3.732210 5.411569 16 17 18 19 20 16 C 0.000000 17 H 1.107751 0.000000 18 H 1.112801 1.769366 0.000000 19 O 3.491751 3.321643 4.555768 0.000000 20 O 2.931956 2.368493 3.931818 2.333675 0.000000 21 C 3.343924 2.732812 4.352119 1.455086 1.455134 22 H 3.026905 2.266574 3.873276 2.083165 2.083174 23 H 4.419562 3.732437 5.411778 2.079630 2.079633 21 22 23 21 C 0.000000 22 H 1.097118 0.000000 23 H 1.098011 1.862331 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): 1.8716963 1.0761896 1.0051052 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 381.9586021979 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000073 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190698309605E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.02D-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=6.11D-09 Max=5.38D-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 -0.000610058 -0.002326609 0.000816601 2 6 -0.018727311 -0.006258190 0.010546598 3 6 -0.018825227 0.006292619 0.010629705 4 6 -0.000617289 0.002321832 0.000826556 5 1 0.000613063 0.000229791 -0.000679001 6 1 0.000614271 -0.000231156 -0.000682252 7 6 0.017215000 0.001957001 -0.014432482 8 1 -0.000487820 -0.000214728 0.000730917 9 6 0.017301267 -0.001946461 -0.014509935 10 1 -0.000493552 0.000215268 0.000735476 11 1 -0.001357669 0.000475007 0.000878885 12 1 -0.001359205 -0.000475625 0.000878186 13 6 -0.001436850 0.000151650 0.000199292 14 1 0.000139779 -0.000011359 -0.000924004 15 1 0.000711179 -0.000183676 0.000845984 16 6 -0.001426100 -0.000152256 0.000178875 17 1 0.000138410 0.000013673 -0.000921814 18 1 0.000709136 0.000177381 0.000838810 19 8 0.002648829 0.000476286 0.001318967 20 8 0.002652472 -0.000499939 0.001349630 21 6 0.002272711 -0.000010515 0.001183840 22 1 0.000130785 0.000001055 0.000080036 23 1 0.000194179 -0.000001048 0.000111130 ------------------------------------------------------------------- Cartesian Forces: Max 0.018825227 RMS 0.005497613 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 = 0.000004032 at pt 34 Maximum DWI gradient std dev = 0.005235238 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.28809 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040837 -0.722140 -0.675247 2 6 0 -1.212026 -1.383822 0.166887 3 6 0 -1.208544 1.383903 0.170268 4 6 0 -2.039120 0.726402 -0.673463 5 1 0 -2.597972 -1.229916 -1.456769 6 1 0 -2.595050 1.237481 -1.453667 7 6 0 0.693991 -0.675509 -1.045825 8 1 0 0.284409 -1.441337 -1.670782 9 6 0 0.694591 0.678583 -1.043488 10 1 0 0.286945 1.446751 -1.666899 11 1 0 -0.997329 2.447126 0.063447 12 1 0 -1.003109 -2.447170 0.057054 13 6 0 -0.724868 0.768407 1.453017 14 1 0 0.276562 1.158283 1.722169 15 1 0 -1.411927 1.130814 2.250193 16 6 0 -0.726062 -0.772762 1.450865 17 1 0 0.275137 -1.164929 1.717622 18 1 0 -1.412627 -1.136340 2.247909 19 8 0 1.684457 1.166724 -0.172464 20 8 0 1.683397 -1.167505 -0.176599 21 6 0 2.350828 -0.001658 0.383606 22 1 0 2.204141 -0.003530 1.470778 23 1 0 3.392647 -0.001544 0.036793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354231 0.000000 3 C 2.417235 2.767730 0.000000 4 C 1.448543 2.417295 1.354270 0.000000 5 H 1.085824 2.140279 3.377842 2.180152 0.000000 6 H 2.180184 3.377896 2.140328 1.085809 2.467401 7 C 2.760214 2.367547 3.056093 3.094172 3.363520 8 H 2.629658 2.370581 3.687866 3.330544 2.898038 9 C 3.095188 3.058384 2.364869 2.759054 3.828073 10 H 3.332571 3.690777 2.369731 2.629905 3.940996 11 H 3.417429 3.838354 1.089250 2.142255 4.288794 12 H 2.142165 1.089228 3.838247 3.417386 2.513355 13 C 2.912561 2.554123 1.502738 2.500187 3.996081 14 H 3.828045 3.331230 2.159824 3.359755 4.906332 15 H 3.519540 3.271623 2.105114 3.017397 4.552067 16 C 2.500309 1.502716 2.554197 2.912796 3.488176 17 H 3.359407 2.159710 3.330489 3.827558 4.282025 18 H 3.018452 2.105265 3.272594 3.520897 3.890815 19 O 4.206948 3.874282 2.921316 3.782844 5.072724 20 O 3.783770 2.923738 3.872121 4.206053 4.469099 21 C 4.574601 3.827698 3.825496 4.573741 5.420906 22 H 4.810578 3.908393 3.906753 4.809972 5.756287 23 H 5.527115 4.809431 4.807103 5.526161 6.295010 6 7 8 9 10 6 H 0.000000 7 C 3.826703 0.000000 8 H 3.938844 1.069963 0.000000 9 C 3.361897 1.354095 2.248513 0.000000 10 H 2.897440 2.248424 2.888092 1.069999 0.000000 11 H 2.513481 3.720471 4.446408 2.686195 2.375755 12 H 4.288730 2.689846 2.377987 3.723401 4.449593 13 C 3.488040 3.215939 3.957237 2.873233 3.349297 14 H 4.282332 3.346466 4.274366 2.837908 3.401339 15 H 3.889697 4.308298 4.986738 3.935767 4.281308 16 C 3.996311 2.873930 3.348540 3.216591 3.958899 17 H 4.905775 2.837536 3.399672 3.346372 4.275043 18 H 4.553550 3.936863 4.281249 4.309015 4.988650 19 O 4.467737 2.266629 3.317691 1.405987 2.065137 20 O 5.071486 1.405894 2.065123 2.266556 3.317440 21 C 5.419663 2.289641 3.250118 2.289639 3.249934 22 H 5.755408 3.010880 3.952475 3.010905 3.952717 23 H 6.293582 2.984801 3.827526 2.984809 3.826945 11 12 13 14 15 11 H 0.000000 12 H 4.894303 0.000000 13 C 2.196187 3.516541 0.000000 14 H 2.456680 4.172464 1.107840 0.000000 15 H 2.585812 4.216510 1.113049 1.769338 0.000000 16 C 3.516560 2.196157 1.541171 2.192669 2.175532 17 H 4.171619 2.456734 2.192673 2.323216 2.898319 18 H 4.217295 2.585697 2.175529 2.897422 2.267155 19 O 2.981118 4.509537 2.933546 2.360482 3.931685 20 O 4.506603 2.984870 3.493299 3.315689 4.555504 21 C 4.160433 4.163659 3.346124 2.727598 4.350283 22 H 4.270329 4.272756 3.029075 2.264634 3.869131 23 H 5.026788 5.030325 4.421815 3.727691 5.409742 16 17 18 19 20 16 C 0.000000 17 H 1.107860 0.000000 18 H 1.113032 1.769341 0.000000 19 O 3.493910 3.315903 4.555682 0.000000 20 O 2.934272 2.360355 3.932502 2.334233 0.000000 21 C 3.346774 2.727873 4.350485 1.455466 1.455504 22 H 3.029555 2.265135 3.868876 2.083221 2.083234 23 H 4.422459 3.727938 5.409940 2.080037 2.080033 21 22 23 21 C 0.000000 22 H 1.097024 0.000000 23 H 1.098029 1.862488 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): 1.8644402 1.0706017 1.0006475 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 381.5514087658 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000061 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225246424916E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.03D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.79D-08 Max=3.03D-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 -0.000823834 -0.001754617 0.000598720 2 6 -0.017913424 -0.005771763 0.010205813 3 6 -0.018002125 0.005802787 0.010282083 4 6 -0.000832914 0.001749902 0.000607876 5 1 0.000529932 0.000200103 -0.000593733 6 1 0.000531030 -0.000201459 -0.000596542 7 6 0.016526947 0.001350462 -0.013928361 8 1 -0.000211035 -0.000159380 0.000459659 9 6 0.016600073 -0.001337683 -0.013996555 10 1 -0.000216147 0.000159786 0.000463803 11 1 -0.001575461 0.000506728 0.000988341 12 1 -0.001575618 -0.000506631 0.000986794 13 6 -0.001793938 0.000175634 0.000508998 14 1 0.000133595 -0.000033701 -0.000977391 15 1 0.000767960 -0.000160785 0.000895376 16 6 -0.001782081 -0.000175715 0.000486951 17 1 0.000132374 0.000036299 -0.000975267 18 1 0.000765958 0.000154182 0.000888165 19 8 0.003004566 0.000351049 0.001136175 20 8 0.003003698 -0.000375190 0.001168378 21 6 0.002382642 -0.000009809 0.001182402 22 1 0.000136567 0.000001014 0.000080655 23 1 0.000211235 -0.000001214 0.000127660 ------------------------------------------------------------------- Cartesian Forces: Max 0.018002125 RMS 0.005277083 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 = 0.000002427 at pt 34 Maximum DWI gradient std dev = 0.003940111 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.54574 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041595 -0.723542 -0.674767 2 6 0 -1.227499 -1.388653 0.175678 3 6 0 -1.224091 1.388761 0.179123 4 6 0 -2.039886 0.727800 -0.672974 5 1 0 -2.592939 -1.228050 -1.462701 6 1 0 -2.590008 1.235602 -1.459627 7 6 0 0.708269 -0.674354 -1.057804 8 1 0 0.283107 -1.443331 -1.667580 9 6 0 0.708928 0.677440 -1.055523 10 1 0 0.285590 1.448757 -1.663660 11 1 0 -1.014749 2.452467 0.074235 12 1 0 -1.020525 -2.452509 0.067823 13 6 0 -0.726577 0.768550 1.453573 14 1 0 0.278128 1.157872 1.711823 15 1 0 -1.403877 1.129393 2.259933 16 6 0 -0.727760 -0.772905 1.451402 17 1 0 0.276690 -1.164489 1.707296 18 1 0 -1.404595 -1.134988 2.257573 19 8 0 1.686551 1.166918 -0.171785 20 8 0 1.685488 -1.167715 -0.175899 21 6 0 2.352963 -0.001667 0.384637 22 1 0 2.205568 -0.003520 1.471622 23 1 0 3.394951 -0.001558 0.038224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352177 0.000000 3 C 2.420592 2.777419 0.000000 4 C 1.451344 2.420652 1.352206 0.000000 5 H 1.085978 2.138810 3.378909 2.180569 0.000000 6 H 2.180598 3.378960 2.138852 1.085965 2.463655 7 C 2.776849 2.403934 3.085523 3.109098 3.371720 8 H 2.628310 2.383804 3.701717 3.331569 2.891360 9 C 3.110161 3.087774 2.401436 2.775763 3.833929 10 H 3.333554 3.704524 2.382979 2.628513 3.935939 11 H 3.420885 3.848345 1.089173 2.140959 4.289413 12 H 2.140876 1.089156 3.848270 3.420854 2.512825 13 C 2.912978 2.556847 1.502133 2.499729 3.996795 14 H 3.823172 3.333383 2.158505 3.353418 4.900332 15 H 3.528812 3.273497 2.104606 3.027826 4.563924 16 C 2.499838 1.502117 2.556919 2.913205 3.489705 17 H 3.353074 2.158399 3.332678 3.822691 4.276411 18 H 3.028807 2.104755 3.274422 3.530110 3.906566 19 O 4.210214 3.891448 2.940100 3.785545 5.071131 20 O 3.786464 2.942433 3.889378 4.209332 4.468159 21 C 4.577727 3.845401 3.843286 4.576876 5.420205 22 H 4.812880 3.922246 3.920658 4.812277 5.756336 23 H 5.530430 4.828040 4.825805 5.529487 6.293798 6 7 8 9 10 6 H 0.000000 7 C 3.832496 0.000000 8 H 3.933791 1.069540 0.000000 9 C 3.370137 1.351796 2.248023 0.000000 10 H 2.890697 2.247959 2.892092 1.069568 0.000000 11 H 2.512953 3.745306 4.460448 2.719952 2.391359 12 H 4.289352 2.723527 2.393641 3.748265 4.463614 13 C 3.489591 3.232301 3.956448 2.892151 3.347283 14 H 4.276721 3.348568 4.264581 2.841585 3.388002 15 H 3.905549 4.326898 4.989007 3.957330 4.283793 16 C 3.997018 2.892751 3.346546 3.232993 3.958064 17 H 4.899775 2.841175 3.386382 3.348537 4.265264 18 H 4.565356 3.958295 4.283718 4.327641 4.990844 19 O 4.466790 2.265469 3.319708 1.405819 2.065869 20 O 5.069887 1.405745 2.065854 2.265393 3.319499 21 C 5.418958 2.288704 3.251814 2.288689 3.251658 22 H 5.755449 3.014950 3.952658 3.014979 3.952900 23 H 6.292365 2.978623 3.830411 2.978597 3.829875 11 12 13 14 15 11 H 0.000000 12 H 4.904984 0.000000 13 C 2.195722 3.518797 0.000000 14 H 2.455444 4.174217 1.108015 0.000000 15 H 2.584420 4.216910 1.113176 1.769288 0.000000 16 C 3.518804 2.195694 1.541457 2.192608 2.174763 17 H 4.173377 2.455531 2.192615 2.322366 2.896827 18 H 4.217674 2.584256 2.174760 2.895964 2.264381 19 O 3.001697 4.526138 2.936609 2.351960 3.932609 20 O 4.523226 3.005429 3.496049 3.309458 4.555674 21 C 4.178590 4.181797 3.349541 2.722296 4.348550 22 H 4.284275 4.286709 3.032143 2.263084 3.864327 23 H 5.046682 5.050195 4.425299 3.722875 5.407754 16 17 18 19 20 16 C 0.000000 17 H 1.108034 0.000000 18 H 1.113158 1.769292 0.000000 19 O 3.496648 3.309700 4.555846 0.000000 20 O 2.937303 2.351839 3.933379 2.334637 0.000000 21 C 3.350172 2.722590 4.348742 1.455782 1.455813 22 H 3.032619 2.263617 3.864093 2.083289 2.083305 23 H 4.425924 3.723139 5.407940 2.080402 2.080393 21 22 23 21 C 0.000000 22 H 1.096935 0.000000 23 H 1.098062 1.862597 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): 1.8570931 1.0647325 0.9960493 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 381.1216635200 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000054 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258240202147E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.52D-07 Max=1.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000941436 -0.001302628 0.000425916 2 6 -0.016847049 -0.005119999 0.009642802 3 6 -0.016925560 0.005146948 0.009710794 4 6 -0.000951451 0.001298028 0.000434837 5 1 0.000440994 0.000167987 -0.000501802 6 1 0.000441912 -0.000169251 -0.000504027 7 6 0.015565494 0.000920623 -0.013087277 8 1 0.000027209 -0.000111754 0.000218896 9 6 0.015624742 -0.000906662 -0.013144862 10 1 0.000022838 0.000112083 0.000222496 11 1 -0.001721639 0.000508353 0.001057574 12 1 -0.001720612 -0.000507660 0.001055395 13 6 -0.002067677 0.000179009 0.000768990 14 1 0.000116591 -0.000052854 -0.000994605 15 1 0.000791307 -0.000128148 0.000900298 16 6 -0.002055237 -0.000178565 0.000746455 17 1 0.000115601 0.000055688 -0.000992661 18 1 0.000789455 0.000121538 0.000893370 19 8 0.003256374 0.000209642 0.000874871 20 8 0.003251241 -0.000233084 0.000908046 21 6 0.002430552 -0.000008918 0.001143626 22 1 0.000133419 0.000000961 0.000077709 23 1 0.000222932 -0.000001338 0.000143160 ------------------------------------------------------------------- Cartesian Forces: Max 0.016925560 RMS 0.004967300 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 = 0.000001451 at pt 34 Maximum DWI gradient std dev = 0.003090926 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.80340 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.042494 -0.724639 -0.674416 2 6 0 -1.242864 -1.393146 0.184445 3 6 0 -1.239526 1.393277 0.187951 4 6 0 -2.040795 0.728892 -0.672615 5 1 0 -2.588560 -1.226408 -1.467967 6 1 0 -2.585620 1.233948 -1.464917 7 6 0 0.722459 -0.673507 -1.069659 8 1 0 0.284211 -1.444799 -1.666498 9 6 0 0.723167 0.676605 -1.067427 10 1 0 0.286647 1.450234 -1.662543 11 1 0 -1.034517 2.458076 0.086274 12 1 0 -1.040276 -2.458110 0.079836 13 6 0 -0.728616 0.768695 1.454379 14 1 0 0.279595 1.157263 1.700806 15 1 0 -1.395249 1.128275 2.270186 16 6 0 -0.729788 -0.773050 1.452187 17 1 0 0.278144 -1.163848 1.696298 18 1 0 -1.395984 -1.133943 2.267748 19 8 0 1.688926 1.167026 -0.171266 20 8 0 1.687858 -1.167839 -0.175356 21 6 0 2.355257 -0.001675 0.385684 22 1 0 2.207006 -0.003509 1.472469 23 1 0 3.397505 -0.001573 0.039912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350537 0.000000 3 C 2.423634 2.786427 0.000000 4 C 1.453534 2.423693 1.350559 0.000000 5 H 1.086133 2.137561 3.380045 2.180787 0.000000 6 H 2.180813 3.380090 2.137598 1.086121 2.460360 7 C 2.793527 2.439908 3.114894 3.124090 3.380413 8 H 2.629907 2.400129 3.716911 3.334425 2.887892 9 C 3.125193 3.117104 2.437572 2.792508 3.840499 10 H 3.336370 3.719621 2.399328 2.630072 3.933076 11 H 3.424083 3.858102 1.089112 2.139762 4.290238 12 H 2.139686 1.089098 3.858053 3.424063 2.511965 13 C 2.913433 2.559441 1.501657 2.499500 3.997492 14 H 3.817765 3.334938 2.156887 3.346765 4.893804 15 H 3.538771 3.275836 2.104799 3.039130 4.576278 16 C 2.499596 1.501644 2.559512 2.913649 3.491113 17 H 3.346423 2.156790 3.334265 3.817288 4.270185 18 H 3.040038 2.104942 3.276717 3.540009 3.922545 19 O 4.213674 3.908504 2.959064 3.788684 5.070192 20 O 3.789593 2.961310 3.906518 4.212803 4.467888 21 C 4.581125 3.863052 3.861018 4.580284 5.420085 22 H 4.815329 3.935950 3.934410 4.814729 5.756658 23 H 5.534137 4.846688 4.844541 5.533206 6.293400 6 7 8 9 10 6 H 0.000000 7 C 3.839010 0.000000 8 H 3.930935 1.069191 0.000000 9 C 3.378861 1.350114 2.247649 0.000000 10 H 2.887170 2.247603 2.895037 1.069212 0.000000 11 H 2.512091 3.772262 4.477018 2.755743 2.412381 12 H 4.290180 2.759236 2.414694 3.775234 4.480152 13 C 3.491019 3.249052 3.957935 2.911299 3.348202 14 H 4.270496 3.350123 4.255524 2.844451 3.376092 15 H 3.921625 4.345765 4.993874 3.978864 4.289381 16 C 3.997706 2.911810 3.347482 3.249775 3.959505 17 H 4.893246 2.844006 3.374517 3.350148 4.256208 18 H 4.577655 3.979709 4.289286 4.346525 4.995638 19 O 4.466515 2.264670 3.321230 1.405812 2.066519 20 O 5.068941 1.405752 2.066504 2.264596 3.321058 21 C 5.418834 2.288103 3.253198 2.288081 3.253064 22 H 5.755763 3.019138 3.953173 3.019173 3.953410 23 H 6.291963 2.972964 3.832405 2.972912 3.831910 11 12 13 14 15 11 H 0.000000 12 H 4.916194 0.000000 13 C 2.195289 3.521190 0.000000 14 H 2.454734 4.176186 1.108242 0.000000 15 H 2.582241 4.217322 1.113211 1.769219 0.000000 16 C 3.521187 2.195263 1.541747 2.192435 2.174166 17 H 4.175355 2.454852 2.192445 2.321115 2.895414 18 H 4.218066 2.582035 2.174162 2.894583 2.262220 19 O 3.024943 4.544580 2.940391 2.343280 3.933742 20 O 4.541700 3.028637 3.499364 3.302920 4.556135 21 C 4.198880 4.202055 3.353484 2.716810 4.346772 22 H 4.299816 4.302248 3.035541 2.261514 3.859214 23 H 5.069008 5.072481 4.429323 3.717907 5.405661 16 17 18 19 20 16 C 0.000000 17 H 1.108260 0.000000 18 H 1.113193 1.769224 0.000000 19 O 3.499953 3.303191 4.556305 0.000000 20 O 2.941048 2.343159 3.934461 2.334868 0.000000 21 C 3.354095 2.717122 4.346953 1.456040 1.456065 22 H 3.036011 2.262077 3.859001 2.083369 2.083388 23 H 4.429926 3.718186 5.405834 2.080736 2.080722 21 22 23 21 C 0.000000 22 H 1.096852 0.000000 23 H 1.098107 1.862663 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): 1.8497816 1.0586262 0.9913416 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 380.6756872271 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000054 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289288712796E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.84D-07 Max=7.79D-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=2.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.33D-09 Max=3.76D-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 -0.000995839 -0.000959989 0.000289253 2 6 -0.015671280 -0.004409665 0.008976113 3 6 -0.015739665 0.004432422 0.009035493 4 6 -0.001006117 0.000955554 0.000298301 5 1 0.000355529 0.000136594 -0.000414117 6 1 0.000356209 -0.000137697 -0.000415721 7 6 0.014476035 0.000627033 -0.012063741 8 1 0.000215139 -0.000074845 0.000023578 9 6 0.014522179 -0.000612880 -0.012110431 10 1 0.000211460 0.000075173 0.000026620 11 1 -0.001800004 0.000485507 0.001090466 12 1 -0.001798038 -0.000484398 0.001087876 13 6 -0.002261798 0.000167041 0.000970376 14 1 0.000091494 -0.000067182 -0.000981801 15 1 0.000785876 -0.000093343 0.000871926 16 6 -0.002249273 -0.000166136 0.000948309 17 1 0.000090773 0.000070190 -0.000980126 18 1 0.000784272 0.000086955 0.000865509 19 8 0.003428856 0.000075213 0.000570106 20 8 0.003419988 -0.000097038 0.000603709 21 6 0.002431292 -0.000008002 0.001078960 22 1 0.000122737 0.000000909 0.000072046 23 1 0.000230176 -0.000001416 0.000157297 ------------------------------------------------------------------- Cartesian Forces: Max 0.015739665 RMS 0.004616009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000843 at pt 34 Maximum DWI gradient std dev = 0.002567667 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 2.06108 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043505 -0.725502 -0.674173 2 6 0 -1.258143 -1.397252 0.193171 3 6 0 -1.254869 1.397405 0.196732 4 6 0 -2.041816 0.729750 -0.672363 5 1 0 -2.584822 -1.224995 -1.472601 6 1 0 -2.581877 1.232524 -1.469567 7 6 0 0.736556 -0.672877 -1.081315 8 1 0 0.287433 -1.445848 -1.667292 9 6 0 0.737305 0.675989 -1.079125 10 1 0 0.289826 1.451292 -1.663304 11 1 0 -1.056316 2.463788 0.099407 12 1 0 -1.062047 -2.463810 0.092936 13 6 0 -0.730969 0.768832 1.455418 14 1 0 0.280873 1.156484 1.689278 15 1 0 -1.386213 1.127488 2.280746 16 6 0 -0.732129 -0.773186 1.453204 17 1 0 0.279413 -1.163033 1.684787 18 1 0 -1.386963 -1.133230 2.278232 19 8 0 1.691585 1.167046 -0.170947 20 8 0 1.690509 -1.167875 -0.175011 21 6 0 2.357704 -0.001682 0.386736 22 1 0 2.208386 -0.003499 1.473297 23 1 0 3.400311 -0.001591 0.041885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349195 0.000000 3 C 2.426346 2.794662 0.000000 4 C 1.455253 2.426402 1.349212 0.000000 5 H 1.086280 2.136479 3.381187 2.180886 0.000000 6 H 2.180908 3.381226 2.136513 1.086270 2.457522 7 C 2.810208 2.475451 3.144081 3.139100 3.389615 8 H 2.634094 2.419192 3.733278 3.338938 2.887305 9 C 3.140233 3.146249 2.473260 2.809245 3.847739 10 H 3.340844 3.735895 2.418413 2.634225 3.932236 11 H 3.427030 3.867448 1.089067 2.138627 4.291230 12 H 2.138558 1.089057 3.867419 3.427018 2.510858 13 C 2.913922 2.561855 1.501288 2.499459 3.998176 14 H 3.811890 3.335938 2.155050 3.339810 4.886832 15 H 3.549247 3.278519 2.105522 3.051043 4.588949 16 C 2.499543 1.501277 2.561922 2.914126 3.492412 17 H 3.339472 2.154961 3.335292 3.811415 4.263424 18 H 3.051882 2.105654 3.279360 3.550427 3.938531 19 O 4.217329 3.925444 2.978229 3.792219 5.069894 20 O 3.793114 2.980390 3.923533 4.216466 4.468273 21 C 4.584766 3.880649 3.878690 4.583935 5.420534 22 H 4.817831 3.949443 3.947947 4.817232 5.757188 23 H 5.538223 4.865383 4.863319 5.537305 6.293822 6 7 8 9 10 6 H 0.000000 7 C 3.846204 0.000000 8 H 3.930103 1.068907 0.000000 9 C 3.388089 1.348868 2.247335 0.000000 10 H 2.886532 2.247303 2.897143 1.068923 0.000000 11 H 2.510981 3.800942 4.495790 2.793248 2.438113 12 H 4.291174 2.796654 2.440439 3.803910 4.498884 13 C 3.492335 3.266063 3.961472 2.930590 3.351746 14 H 4.263733 3.351179 4.247203 2.846623 3.365531 15 H 3.937702 4.364736 5.001015 4.000240 4.297614 16 C 3.998379 2.931021 3.351041 3.266808 3.962993 17 H 4.886269 2.846147 3.363998 3.351250 4.247883 18 H 4.590273 4.000976 4.297498 4.365505 5.002707 19 O 4.466898 2.264105 3.322334 1.405907 2.067088 20 O 5.068636 1.405858 2.067073 2.264035 3.322193 21 C 5.419279 2.287750 3.254330 2.287724 3.254215 22 H 5.756286 3.023309 3.953951 3.023350 3.954182 23 H 6.292384 2.967793 3.833689 2.967723 3.833230 11 12 13 14 15 11 H 0.000000 12 H 4.927605 0.000000 13 C 2.194878 3.523626 0.000000 14 H 2.454548 4.178310 1.108508 0.000000 15 H 2.579297 4.217703 1.113169 1.769139 0.000000 16 C 3.523615 2.194854 1.542020 2.192152 2.173756 17 H 4.177491 2.454695 2.192164 2.319522 2.894126 18 H 4.218429 2.579056 2.173750 2.893326 2.260719 19 O 3.050506 4.564563 2.944895 2.334664 3.935125 20 O 4.561724 3.054146 3.503240 3.296255 4.556935 21 C 4.220975 4.224108 3.357927 2.711308 4.345022 22 H 4.316637 4.319058 3.039182 2.259981 3.853862 23 H 5.093419 5.096839 4.433858 3.712941 5.403529 16 17 18 19 20 16 C 0.000000 17 H 1.108525 0.000000 18 H 1.113153 1.769146 0.000000 19 O 3.503820 3.296551 4.557105 0.000000 20 O 2.945512 2.334537 3.935789 2.334925 0.000000 21 C 3.358517 2.711634 4.345191 1.456246 1.456267 22 H 3.039646 2.260571 3.853667 2.083458 2.083480 23 H 4.434437 3.713229 5.403688 2.081046 2.081030 21 22 23 21 C 0.000000 22 H 1.096774 0.000000 23 H 1.098158 1.862694 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): 1.8425976 1.0523162 0.9865421 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 380.2182344401 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000059 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318208587363E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=5.85D-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=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.68D-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 -0.001012797 -0.000705791 0.000182299 2 6 -0.014468643 -0.003708804 0.008275281 3 6 -0.014527550 0.003727584 0.008326408 4 6 -0.001022945 0.000701576 0.000191609 5 1 0.000279049 0.000107869 -0.000336375 6 1 0.000279443 -0.000108767 -0.000337416 7 6 0.013342076 0.000429310 -0.010962311 8 1 0.000352773 -0.000048282 -0.000123424 9 6 0.013376719 -0.000415765 -0.010998744 10 1 0.000349663 0.000048629 -0.000120845 11 1 -0.001819304 0.000444618 0.001092184 12 1 -0.001816661 -0.000443257 0.001089391 13 6 -0.002387378 0.000145781 0.001114996 14 1 0.000061135 -0.000076137 -0.000945378 15 1 0.000757323 -0.000061745 0.000821079 16 6 -0.002375172 -0.000144535 0.001094097 17 1 0.000060676 0.000079253 -0.000944032 18 1 0.000756039 0.000055736 0.000815313 19 8 0.003545452 -0.000036758 0.000250401 20 8 0.003533447 0.000017204 0.000283827 21 6 0.002396531 -0.000007118 0.000997318 22 1 0.000106361 0.000000850 0.000064447 23 1 0.000233762 -0.000001450 0.000169876 ------------------------------------------------------------------- Cartesian Forces: Max 0.014527550 RMS 0.004252298 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 = 0.000000455 at pt 34 Maximum DWI gradient std dev = 0.002306300 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.31876 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.044613 -0.726182 -0.674023 2 6 0 -1.273358 -1.400952 0.201851 3 6 0 -1.270143 1.401124 0.205464 4 6 0 -2.042935 0.730425 -0.672202 5 1 0 -2.581688 -1.223804 -1.476658 6 1 0 -2.578740 1.231324 -1.473636 7 6 0 0.750558 -0.672402 -1.092717 8 1 0 0.292480 -1.446576 -1.669689 9 6 0 0.751340 0.675528 -1.090562 10 1 0 0.294833 1.452028 -1.665671 11 1 0 -1.079816 2.469449 0.113465 12 1 0 -1.085511 -2.469455 0.106957 13 6 0 -0.733625 0.768952 1.456670 14 1 0 0.281879 1.155574 1.677399 15 1 0 -1.376943 1.127017 2.291447 16 6 0 -0.734771 -0.773305 1.454435 17 1 0 0.280412 -1.162081 1.672922 18 1 0 -1.377705 -1.132834 2.288859 19 8 0 1.694542 1.166989 -0.170864 20 8 0 1.693455 -1.167833 -0.174901 21 6 0 2.360299 -0.001690 0.387780 22 1 0 2.209639 -0.003488 1.474085 23 1 0 3.403374 -0.001610 0.044175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348074 0.000000 3 C 2.428730 2.802080 0.000000 4 C 1.456609 2.428783 1.348088 0.000000 5 H 1.086417 2.135533 3.382296 2.180921 0.000000 6 H 2.180940 3.382329 2.135563 1.086408 2.455132 7 C 2.826867 2.510563 3.173013 3.154102 3.399311 8 H 2.640516 2.440612 3.750651 3.344918 2.889243 9 C 3.155257 3.175138 2.508499 2.825954 3.855594 10 H 3.346786 3.753180 2.439854 2.640617 3.933215 11 H 3.429727 3.876245 1.089040 2.137539 4.292345 12 H 2.137477 1.089032 3.876232 3.429721 2.509587 13 C 2.914441 2.564053 1.501003 2.499575 3.998854 14 H 3.805621 3.336439 2.153058 3.332587 4.879501 15 H 3.560076 3.281429 2.106625 3.063339 4.601781 16 C 2.499648 1.500994 2.564116 2.914632 3.493617 17 H 3.332252 2.152977 3.335817 3.805145 4.256205 18 H 3.064115 2.106746 3.282232 3.561200 3.954361 19 O 4.221202 3.942291 2.997632 3.796138 5.070220 20 O 3.797017 2.999711 3.940448 4.220344 4.469290 21 C 4.588634 3.898200 3.896310 4.587813 5.421524 22 H 4.820303 3.962670 3.961215 4.819706 5.757853 23 H 5.542687 4.884142 4.882155 5.541783 6.295050 6 7 8 9 10 6 H 0.000000 7 C 3.854023 0.000000 8 H 3.931092 1.068680 0.000000 9 C 3.397806 1.347932 2.247057 0.000000 10 H 2.888427 2.247035 2.898608 1.068692 0.000000 11 H 2.509704 3.830975 4.516424 2.832131 2.467819 12 H 4.292292 2.835448 2.470144 3.833926 4.519468 13 C 3.493555 3.283242 3.966810 2.949956 3.357579 14 H 4.256512 3.351820 4.239610 2.848236 3.356214 15 H 3.953612 4.383690 5.010085 4.021370 4.308046 16 C 3.999044 2.950317 3.356887 3.283999 3.968281 17 H 4.878930 2.847733 3.354718 3.351928 4.240281 18 H 4.603052 4.022009 4.307906 4.384460 5.011707 19 O 4.467917 2.263686 3.323097 1.406061 2.067578 20 O 5.068956 1.406021 2.067564 2.263624 3.322982 21 C 5.420267 2.287573 3.255265 2.287546 3.255166 22 H 5.756943 3.027348 3.954911 3.027394 3.955133 23 H 6.293613 2.963093 3.834439 2.963010 3.834014 11 12 13 14 15 11 H 0.000000 12 H 4.938912 0.000000 13 C 2.194479 3.526022 0.000000 14 H 2.454866 4.180535 1.108803 0.000000 15 H 2.575658 4.218002 1.113069 1.769056 0.000000 16 C 3.526004 2.194457 1.542259 2.191771 2.173522 17 H 4.179730 2.455039 2.191786 2.317660 2.892987 18 H 4.218710 2.575389 2.173515 2.892216 2.259853 19 O 3.078036 4.585804 2.950135 2.326333 3.936825 20 O 4.583013 3.081610 3.507688 3.289647 4.558131 21 C 4.244546 4.247627 3.362853 2.705958 4.343375 22 H 4.334423 4.336825 3.042987 2.258544 3.848337 23 H 5.119563 5.122918 4.438882 3.708130 5.401432 16 17 18 19 20 16 C 0.000000 17 H 1.108820 0.000000 18 H 1.113054 1.769064 0.000000 19 O 3.508261 3.289966 4.558302 0.000000 20 O 2.950707 2.326193 3.937431 2.334825 0.000000 21 C 3.363421 2.706294 4.343531 1.456408 1.456427 22 H 3.043445 2.259158 3.848158 2.083554 2.083578 23 H 4.439436 3.708423 5.401573 2.081339 2.081320 21 22 23 21 C 0.000000 22 H 1.096705 0.000000 23 H 1.098213 1.862700 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): 1.8356043 1.0458259 0.9816584 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 379.7526489089 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000070 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344940275964E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=5.92D-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=2.23D-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 -0.001009950 -0.000519527 0.000101965 2 6 -0.013286072 -0.003056963 0.007578187 3 6 -0.013336441 0.003072215 0.007621741 4 6 -0.001019769 0.000515599 0.000111487 5 1 0.000214208 0.000082897 -0.000270752 6 1 0.000214320 -0.000083598 -0.000271267 7 6 0.012212007 0.000296347 -0.009851492 8 1 0.000445880 -0.000030193 -0.000226096 9 6 0.012237041 -0.000283946 -0.009878746 10 1 0.000443216 0.000030574 -0.000223874 11 1 -0.001790361 0.000392055 0.001068293 12 1 -0.001787278 -0.000390608 0.001065459 13 6 -0.002458305 0.000120692 0.001209800 14 1 0.000028131 -0.000080028 -0.000891560 15 1 0.000711422 -0.000036198 0.000756839 16 6 -0.002446694 -0.000119226 0.001190533 17 1 0.000027915 0.000083179 -0.000890561 18 1 0.000710485 0.000030658 0.000751783 19 8 0.003624159 -0.000118786 -0.000063328 20 8 0.003609764 0.000101840 -0.000030621 21 6 0.002335709 -0.000006332 0.000905810 22 1 0.000086236 0.000000800 0.000055595 23 1 0.000234379 -0.000001454 0.000180804 ------------------------------------------------------------------- Cartesian Forces: Max 0.013336441 RMS 0.003893484 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 = 0.000000204 at pt 34 Maximum DWI gradient std dev = 0.002253544 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.57645 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045818 -0.726720 -0.673948 2 6 0 -1.288527 -1.404240 0.210485 3 6 0 -1.285368 1.404428 0.214146 4 6 0 -2.044152 0.730959 -0.672116 5 1 0 -2.579097 -1.222823 -1.480213 6 1 0 -2.576150 1.230334 -1.477195 7 6 0 0.764464 -0.672038 -1.103826 8 1 0 0.299077 -1.447067 -1.673421 9 6 0 0.765271 0.675177 -1.101698 10 1 0 0.301394 1.452528 -1.669375 11 1 0 -1.104699 2.474926 0.128280 12 1 0 -1.110350 -2.474914 0.121732 13 6 0 -0.736577 0.769051 1.458120 14 1 0 0.282533 1.154571 1.665319 15 1 0 -1.367603 1.126824 2.302160 16 6 0 -0.737710 -0.773402 1.455863 17 1 0 0.281063 -1.161034 1.660852 18 1 0 -1.368373 -1.132715 2.299501 19 8 0 1.697819 1.166866 -0.171046 20 8 0 1.696719 -1.167724 -0.175054 21 6 0 2.363041 -0.001697 0.388805 22 1 0 2.210702 -0.003477 1.474813 23 1 0 3.406703 -0.001630 0.046810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347125 0.000000 3 C 2.430800 2.808673 0.000000 4 C 1.457682 2.430850 1.347135 0.000000 5 H 1.086539 2.134700 3.383347 2.180929 0.000000 6 H 2.180945 3.383374 2.134727 1.086531 2.453160 7 C 2.843497 2.545252 3.201652 3.169085 3.409462 8 H 2.648845 2.464026 3.768873 3.352183 2.893355 9 C 3.170254 3.203731 2.543301 2.842624 3.863998 10 H 3.354013 3.771319 2.463286 2.648919 3.935798 11 H 3.432173 3.884389 1.089027 2.136498 4.293535 12 H 2.136443 1.089021 3.884388 3.432171 2.508222 13 C 2.914989 2.566016 1.500782 2.499822 3.999530 14 H 3.799033 3.336508 2.150964 3.325134 4.871889 15 H 3.571108 3.284454 2.107991 3.075831 4.614639 16 C 2.499885 1.500774 2.566074 2.915165 3.494743 17 H 3.324800 2.150890 3.335905 3.798553 4.248602 18 H 3.076551 2.108101 3.285223 3.572179 3.969913 19 O 4.225328 3.959093 3.017319 3.800451 5.071148 20 O 3.801310 3.019317 3.957308 4.224474 4.470914 21 C 4.592727 3.915721 3.913896 4.591915 5.423016 22 H 4.822678 3.975584 3.974165 4.822083 5.758573 23 H 5.547543 4.902988 4.901075 5.546653 6.297056 6 7 8 9 10 6 H 0.000000 7 C 3.862399 0.000000 8 H 3.933690 1.068501 0.000000 9 C 3.407975 1.347217 2.246804 0.000000 10 H 2.892501 2.246788 2.899599 1.068509 0.000000 11 H 2.508331 3.862025 4.538584 2.872061 2.500791 12 H 4.293483 2.875288 2.503103 3.864946 4.541572 13 C 3.494694 3.300520 3.973702 2.969349 3.365375 14 H 4.248906 3.352152 4.232728 2.849428 3.348032 15 H 3.969234 4.402539 5.020755 4.042201 4.320268 16 C 3.999706 2.969648 3.364695 3.301281 3.975124 17 H 4.871309 2.848902 3.346568 3.352286 4.233383 18 H 4.615860 4.042754 4.320107 4.403303 5.022308 19 O 4.469548 2.263359 3.323591 1.406242 2.067993 20 O 5.069878 1.406208 2.067979 2.263305 3.323499 21 C 5.421758 2.287520 3.256043 2.287493 3.255958 22 H 5.757655 3.031164 3.955963 3.031213 3.956176 23 H 6.295622 2.958857 3.834817 2.958767 3.834424 11 12 13 14 15 11 H 0.000000 12 H 4.949847 0.000000 13 C 2.194083 3.528306 0.000000 14 H 2.455655 4.182815 1.109118 0.000000 15 H 2.571430 4.218170 1.112923 1.768979 0.000000 16 C 3.528284 2.194063 1.542455 2.191311 2.173439 17 H 4.182024 2.455850 2.191328 2.315610 2.892001 18 H 4.218862 2.571139 2.173431 2.891255 2.259540 19 O 3.107205 4.608046 2.956133 2.318496 3.938929 20 O 4.605307 3.110701 3.512732 3.283283 4.559781 21 C 4.269280 4.272302 3.368251 2.700918 4.341911 22 H 4.352875 4.355251 3.046889 2.257256 3.842701 23 H 5.147108 5.150389 4.444380 3.703621 5.399445 16 17 18 19 20 16 C 0.000000 17 H 1.109133 0.000000 18 H 1.112909 1.768987 0.000000 19 O 3.513299 3.283622 4.559958 0.000000 20 O 2.956658 2.318336 3.939472 2.334594 0.000000 21 C 3.368797 2.701259 4.342052 1.456534 1.456551 22 H 3.047339 2.257888 3.842535 2.083652 2.083678 23 H 4.444909 3.703914 5.399567 2.081617 2.081596 21 22 23 21 C 0.000000 22 H 1.096642 0.000000 23 H 1.098268 1.862690 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): 1.8288427 1.0391707 0.9766894 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 379.2811024850 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000084 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369499654835E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000998566 -0.000383954 0.000046820 2 6 -0.012148626 -0.002474414 0.006903792 3 6 -0.012191522 0.002486658 0.006940589 4 6 -0.001007970 0.000380373 0.000056418 5 1 0.000161526 0.000062108 -0.000217184 6 1 0.000161368 -0.000062631 -0.000217260 7 6 0.011114200 0.000206335 -0.008774124 8 1 0.000502334 -0.000018372 -0.000291636 9 6 0.011131545 -0.000195389 -0.008793639 10 1 0.000499996 0.000018774 -0.000289660 11 1 -0.001724255 0.000333586 0.001024297 12 1 -0.001720939 -0.000332172 0.001021549 13 6 -0.002488420 0.000095872 0.001263479 14 1 -0.000005270 -0.000079719 -0.000825987 15 1 0.000653488 -0.000017430 0.000686142 16 6 -0.002477571 -0.000094313 0.001246076 17 1 -0.000005287 0.000082837 -0.000825322 18 1 0.000652900 0.000012401 0.000681792 19 8 0.003676898 -0.000169858 -0.000356940 20 8 0.003660818 0.000155631 -0.000325496 21 6 0.002256586 -0.000005641 0.000810178 22 1 0.000064174 0.000000749 0.000046073 23 1 0.000232593 -0.000001431 0.000190042 ------------------------------------------------------------------- Cartesian Forces: Max 0.012191522 RMS 0.003549435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002353310 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.83415 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.047127 -0.727148 -0.673930 2 6 0 -1.303671 -1.407125 0.219077 3 6 0 -1.300563 1.407328 0.222783 4 6 0 -2.045472 0.731383 -0.672085 5 1 0 -2.576983 -1.222030 -1.483340 6 1 0 -2.574040 1.229536 -1.480321 7 6 0 0.778273 -0.671755 -1.114614 8 1 0 0.306978 -1.447387 -1.678240 9 6 0 0.779099 0.674908 -1.112508 10 1 0 0.309259 1.452855 -1.674164 11 1 0 -1.130664 2.480108 0.143683 12 1 0 -1.136264 -2.480076 0.137093 13 6 0 -0.739829 0.769126 1.459754 14 1 0 0.282766 1.153514 1.653177 15 1 0 -1.358351 1.126856 2.312786 16 6 0 -0.740948 -0.773475 1.457476 17 1 0 0.281294 -1.159930 1.648717 18 1 0 -1.359125 -1.132821 2.310062 19 8 0 1.701446 1.166695 -0.171520 20 8 0 1.700329 -1.167566 -0.175498 21 6 0 2.365929 -0.001704 0.389802 22 1 0 2.211517 -0.003466 1.475463 23 1 0 3.410305 -0.001652 0.049822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346312 0.000000 3 C 2.432578 2.814457 0.000000 4 C 1.458533 2.432623 1.346321 0.000000 5 H 1.086646 2.133965 3.384320 2.180931 0.000000 6 H 2.180944 3.384342 2.133990 1.086640 2.451570 7 C 2.860096 2.579533 3.229980 3.184048 3.420015 8 H 2.658795 2.489101 3.787806 3.360566 2.899310 9 C 3.185225 3.232013 2.577680 2.859259 3.872876 10 H 3.362356 3.790171 2.488375 2.658843 3.939774 11 H 3.434369 3.891812 1.089027 2.135508 4.294749 12 H 2.135458 1.089023 3.891818 3.434370 2.506821 13 C 2.915557 2.567736 1.500608 2.500174 4.000206 14 H 3.792192 3.336210 2.148810 3.317489 4.864064 15 H 3.582208 3.287501 2.109530 3.088364 4.627408 16 C 2.500228 1.500600 2.567789 2.915718 3.495801 17 H 3.317157 2.148741 3.335622 3.791705 4.240682 18 H 3.089033 2.109629 3.288240 3.583229 3.985102 19 O 4.229758 3.975908 3.037341 3.805188 5.072655 20 O 3.806025 3.039259 3.974175 4.228905 4.473121 21 C 4.597048 3.933232 3.931467 4.596246 5.424964 22 H 4.824899 3.988146 3.986760 4.824306 5.759266 23 H 5.552812 4.921948 4.920104 5.551936 6.299803 6 7 8 9 10 6 H 0.000000 7 C 3.871259 0.000000 8 H 3.937683 1.068362 0.000000 9 C 3.418543 1.346664 2.246572 0.000000 10 H 2.898424 2.246561 2.900246 1.068368 0.000000 11 H 2.506922 3.893789 4.561955 2.912723 2.536375 12 H 4.294700 2.915861 2.538667 3.896670 4.564881 13 C 3.495762 3.317852 3.981927 2.988737 3.374836 14 H 4.240983 3.352283 4.226537 2.850337 3.340885 15 H 3.984483 4.421225 5.032726 4.062706 4.333932 16 C 4.000367 2.988984 3.374170 3.318610 3.983297 17 H 4.863472 2.849789 3.339451 3.352432 4.227170 18 H 4.628580 4.063183 4.333752 4.421976 5.034212 19 O 4.471766 2.263089 3.323879 1.406427 2.068336 20 O 5.071380 1.406398 2.068323 2.263043 3.323806 21 C 5.423708 2.287550 3.256697 2.287524 3.256623 22 H 5.758343 3.034683 3.957022 3.034733 3.957223 23 H 6.298376 2.955087 3.834968 2.954994 3.834606 11 12 13 14 15 11 H 0.000000 12 H 4.960192 0.000000 13 C 2.193685 3.530426 0.000000 14 H 2.456870 4.185109 1.109444 0.000000 15 H 2.566737 4.218166 1.112746 1.768915 0.000000 16 C 3.530402 2.193667 1.542604 2.190793 2.173476 17 H 4.184332 2.457085 2.190812 2.313448 2.891161 18 H 4.218845 2.566429 2.173467 2.890438 2.259679 19 O 3.137715 4.631067 2.962927 2.311351 3.941537 20 O 4.628383 3.141124 3.518409 3.277339 4.561957 21 C 4.294896 4.297854 3.374123 2.696333 4.340711 22 H 4.371722 4.374068 3.050834 2.256161 3.837016 23 H 5.175746 5.178947 4.450350 3.699548 5.397649 16 17 18 19 20 16 C 0.000000 17 H 1.109459 0.000000 18 H 1.112733 1.768923 0.000000 19 O 3.518974 3.277694 4.562140 0.000000 20 O 2.963401 2.311164 3.942014 2.334265 0.000000 21 C 3.374647 2.696675 4.340836 1.456632 1.456647 22 H 3.051276 2.256809 3.836859 2.083747 2.083774 23 H 4.450854 3.699835 5.397749 2.081881 2.081860 21 22 23 21 C 0.000000 22 H 1.096589 0.000000 23 H 1.098320 1.862673 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8223374 1.0323594 0.9716284 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 378.8048474085 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 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) = -0.391949512116E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.84D-07 Max=7.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 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 -0.000985451 -0.000285650 0.000015662 2 6 -0.011068172 -0.001969000 0.006260477 3 6 -0.011104645 0.001978752 0.006291374 4 6 -0.000994434 0.000282461 0.000025153 5 1 0.000120048 0.000045447 -0.000174332 6 1 0.000119649 -0.000045821 -0.000174064 7 6 0.010065455 0.000144772 -0.007755710 8 1 0.000530087 -0.000010845 -0.000327980 9 6 0.010076860 -0.000135398 -0.007769002 10 1 0.000527983 0.000011247 -0.000326174 11 1 -0.001631219 0.000273958 0.000965341 12 1 -0.001627837 -0.000272659 0.000962767 13 6 -0.002489744 0.000073917 0.001284504 14 1 -0.000037297 -0.000076364 -0.000753458 15 1 0.000588095 -0.000004802 0.000613902 16 6 -0.002479729 -0.000072371 0.001269037 17 1 -0.000037162 0.000079391 -0.000753089 18 1 0.000587824 0.000000293 0.000610211 19 8 0.003710328 -0.000193322 -0.000621584 20 8 0.003693243 0.000181725 -0.000591875 21 6 0.002165526 -0.000005039 0.000714930 22 1 0.000041719 0.000000698 0.000036342 23 1 0.000228873 -0.000001388 0.000197567 ------------------------------------------------------------------- Cartesian Forces: Max 0.011104645 RMS 0.003225389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002551332 at pt 72 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.09185 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.048552 -0.727489 -0.673946 2 6 0 -1.318800 -1.409623 0.227625 3 6 0 -1.315741 1.409839 0.231371 4 6 0 -2.046911 0.731719 -0.672088 5 1 0 -2.575276 -1.221404 -1.486111 6 1 0 -2.572342 1.228905 -1.483086 7 6 0 0.791981 -0.671532 -1.125061 8 1 0 0.315970 -1.447582 -1.683927 9 6 0 0.792819 0.674698 -1.122970 10 1 0 0.318216 1.453059 -1.679822 11 1 0 -1.157434 2.484911 0.159510 12 1 0 -1.162979 -2.484858 0.152876 13 6 0 -0.743391 0.769180 1.461561 14 1 0 0.282516 1.152433 1.641098 15 1 0 -1.349332 1.127063 2.323253 16 6 0 -0.744496 -0.773526 1.459263 17 1 0 0.281045 -1.158800 1.636640 18 1 0 -1.350106 -1.133101 2.320469 19 8 0 1.705458 1.166494 -0.172308 20 8 0 1.704323 -1.167376 -0.176255 21 6 0 2.368967 -0.001711 0.390764 22 1 0 2.212034 -0.003454 1.476018 23 1 0 3.414192 -0.001676 0.053243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345613 0.000000 3 C 2.434087 2.819466 0.000000 4 C 1.459211 2.434127 1.345620 0.000000 5 H 1.086740 2.133319 3.385205 2.180939 0.000000 6 H 2.180950 3.385222 2.133341 1.086734 2.450313 7 C 2.876676 2.613414 3.257990 3.199000 3.430908 8 H 2.670124 2.515541 3.807322 3.369923 2.906818 9 C 3.200179 3.259975 2.611647 2.875867 3.882156 10 H 3.371671 3.809609 2.514824 2.670146 3.944942 11 H 3.436314 3.898470 1.089039 2.134574 4.295942 12 H 2.134530 1.089035 3.898482 3.436316 2.505430 13 C 2.916137 2.569217 1.500466 2.500605 4.000875 14 H 3.785157 3.335604 2.146628 3.309692 4.856080 15 H 3.593254 3.290496 2.111175 3.100803 4.639988 16 C 2.500652 1.500458 2.569265 2.916282 3.496795 17 H 3.309359 2.146565 3.335028 3.784662 4.232501 18 H 3.101429 2.111265 3.291209 3.594229 3.999861 19 O 4.234549 3.992802 3.057747 3.810391 5.074724 20 O 3.811203 3.059588 3.991113 4.233694 4.475892 21 C 4.601612 3.950754 3.949044 4.600820 5.427324 22 H 4.826921 4.000324 3.998968 4.826329 5.759857 23 H 5.558523 4.941046 4.939268 5.557663 6.303259 6 7 8 9 10 6 H 0.000000 7 C 3.880530 0.000000 8 H 3.942875 1.068256 0.000000 9 C 3.429452 1.346232 2.246359 0.000000 10 H 2.905903 2.246353 2.900645 1.068260 0.000000 11 H 2.505521 3.925999 4.586249 2.953831 2.573986 12 H 4.295895 2.956880 2.576253 3.928832 4.589107 13 C 3.496764 3.335210 3.991287 3.008101 3.385703 14 H 4.232799 3.352319 4.221018 2.851090 3.334691 15 H 3.999293 4.439711 5.045743 4.082879 4.348747 16 C 4.001021 3.008304 3.385053 3.335958 3.992604 17 H 4.855476 2.850523 3.333284 3.352473 4.221624 18 H 4.641116 4.083290 4.348551 4.440444 5.047162 19 O 4.474551 2.262857 3.324014 1.406603 2.068613 20 O 5.073444 1.406579 2.068602 2.262818 3.323957 21 C 5.426073 2.287634 3.257251 2.287610 3.257186 22 H 5.758929 3.037844 3.958007 3.037895 3.958195 23 H 6.301843 2.951796 3.835021 2.951703 3.834689 11 12 13 14 15 11 H 0.000000 12 H 4.969776 0.000000 13 C 2.193286 3.532346 0.000000 14 H 2.458466 4.187379 1.109775 0.000000 15 H 2.561710 4.217966 1.112546 1.768872 0.000000 16 C 3.532320 2.193269 1.542708 2.190237 2.173602 17 H 4.186617 2.458696 2.190257 2.311238 2.890456 18 H 4.218634 2.561390 2.173591 2.889752 2.260166 19 O 3.169302 4.654680 2.970563 2.305082 3.944759 20 O 4.652052 3.172618 3.524768 3.271976 4.564735 21 C 4.321142 4.324032 3.380481 2.692334 4.339861 22 H 4.390726 4.393038 3.054785 2.255298 3.831346 23 H 5.205206 5.208321 4.456800 3.696031 5.396124 16 17 18 19 20 16 C 0.000000 17 H 1.109790 0.000000 18 H 1.112535 1.768880 0.000000 19 O 3.525334 3.272345 4.564926 0.000000 20 O 2.970985 2.304861 3.945167 2.333874 0.000000 21 C 3.380983 2.692672 4.339967 1.456708 1.456722 22 H 3.055219 2.255958 3.831194 2.083837 2.083865 23 H 4.457278 3.696308 5.396200 2.082130 2.082109 21 22 23 21 C 0.000000 22 H 1.096544 0.000000 23 H 1.098369 1.862652 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): 1.8161028 1.0253964 0.9664643 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 378.3244575467 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000119 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412382146665E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=6.08D-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= 54 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=3.40D-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 -0.000974542 -0.000214565 0.000006616 2 6 -0.010048965 -0.001540955 0.005651208 3 6 -0.010079981 0.001548679 0.005677021 4 6 -0.000983121 0.000211794 0.000015797 5 1 0.000087957 0.000032551 -0.000140280 6 1 0.000087355 -0.000032805 -0.000139759 7 6 0.009075686 0.000102221 -0.006810350 8 1 0.000536211 -0.000006104 -0.000342429 9 6 0.009082680 -0.000094402 -0.006818911 10 1 0.000534282 0.000006485 -0.000340752 11 1 -0.001520085 0.000216780 0.000896031 12 1 -0.001516769 -0.000215638 0.000893687 13 6 -0.002471540 0.000056054 0.001280277 14 1 -0.000066669 -0.000071145 -0.000677797 15 1 0.000518950 0.000002972 0.000543392 16 6 -0.002462384 -0.000054612 0.001266717 17 1 -0.000066420 0.000074033 -0.000677672 18 1 0.000518962 -0.000006965 0.000540270 19 8 0.003727282 -0.000194821 -0.000852077 20 8 0.003709810 0.000185633 -0.000824514 21 6 0.002067614 -0.000004504 0.000623420 22 1 0.000020102 0.000000648 0.000026758 23 1 0.000223584 -0.000001335 0.000203347 ------------------------------------------------------------------- Cartesian Forces: Max 0.010079981 RMS 0.002923762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002805388 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.34955 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.050116 -0.727761 -0.673968 2 6 0 -1.333920 -1.411758 0.236121 3 6 0 -1.330906 1.411985 0.239904 4 6 0 -2.048488 0.731987 -0.672096 5 1 0 -2.573919 -1.220919 -1.488584 6 1 0 -2.570999 1.228417 -1.485548 7 6 0 0.805584 -0.671355 -1.135153 8 1 0 0.325869 -1.447689 -1.690294 9 6 0 0.806431 0.674532 -1.133073 10 1 0 0.328079 1.453173 -1.686158 11 1 0 -1.184753 2.489273 0.175601 12 1 0 -1.190240 -2.489200 0.168924 13 6 0 -0.747282 0.769213 1.463533 14 1 0 0.281727 1.151353 1.629196 15 1 0 -1.340686 1.127399 2.333508 16 6 0 -0.748374 -0.773557 1.461214 17 1 0 0.280259 -1.157668 1.624737 18 1 0 -1.341456 -1.133508 2.330667 19 8 0 1.709893 1.166280 -0.173429 20 8 0 1.708738 -1.167172 -0.177345 21 6 0 2.372160 -0.001718 0.391685 22 1 0 2.212213 -0.003443 1.476464 23 1 0 3.418377 -0.001700 0.057107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345009 0.000000 3 C 2.435352 2.823747 0.000000 4 C 1.459750 2.435387 1.345015 0.000000 5 H 1.086819 2.132751 3.385992 2.180957 0.000000 6 H 2.180966 3.386005 2.132771 1.086814 2.449340 7 C 2.893249 2.646897 3.285677 3.213956 3.442089 8 H 2.682632 2.543082 3.827310 3.380130 2.915627 9 C 3.215130 3.287613 2.645206 2.892466 3.891773 10 H 3.381835 3.829520 2.542370 2.682629 3.951126 11 H 3.438013 3.904352 1.089058 2.133702 4.297072 12 H 2.133664 1.089055 3.904365 3.438015 2.504085 13 C 2.916713 2.570470 1.500346 2.501086 4.001528 14 H 3.777979 3.334744 2.144446 3.301775 4.847985 15 H 3.604139 3.293386 2.112879 3.113035 4.652295 16 C 2.501126 1.500339 2.570513 2.916843 3.497723 17 H 3.301441 2.144386 3.334176 3.777473 4.224111 18 H 3.113625 2.112961 3.294075 3.605073 4.014136 19 O 4.239764 4.009840 3.078583 3.816111 5.077343 20 O 3.816896 3.080348 4.008189 4.238906 4.479218 21 C 4.606439 3.968305 3.966647 4.605657 5.430062 22 H 4.828709 4.012089 4.010761 4.828119 5.760279 23 H 5.564714 4.960306 4.958589 5.563869 6.307398 6 7 8 9 10 6 H 0.000000 7 C 3.890144 0.000000 8 H 3.949089 1.068177 0.000000 9 C 3.440648 1.345889 2.246165 0.000000 10 H 2.914689 2.246161 2.900865 1.068178 0.000000 11 H 2.504167 3.958420 4.611205 2.995117 2.613104 12 H 4.297028 2.998080 2.615344 3.961198 4.613992 13 C 3.497698 3.352580 4.001615 3.027433 3.397757 14 H 4.224408 3.352360 4.216157 2.851807 3.329387 15 H 4.013610 4.457981 5.059591 4.102728 4.364472 16 C 4.001659 3.027598 3.397124 3.353313 4.002877 17 H 4.847365 2.851220 3.328006 3.352511 4.216729 18 H 4.653382 4.103081 4.364265 4.458690 5.060943 19 O 4.477896 2.262652 3.324039 1.406761 2.068833 20 O 5.076060 1.406740 2.068824 2.262620 3.323995 21 C 5.428817 2.287752 3.257726 2.287730 3.257669 22 H 5.759349 3.040600 3.958850 3.040650 3.959023 23 H 6.305997 2.949001 3.835088 2.948911 3.834784 11 12 13 14 15 11 H 0.000000 12 H 4.978481 0.000000 13 C 2.192888 3.534045 0.000000 14 H 2.460393 4.189596 1.110107 0.000000 15 H 2.556478 4.217564 1.112332 1.768857 0.000000 16 C 3.534019 2.192873 1.542772 2.189659 2.173790 17 H 4.188847 2.460637 2.189680 2.309026 2.889871 18 H 4.218224 2.556150 2.173778 2.889183 2.260909 19 O 3.201736 4.678730 2.979097 2.299856 3.948706 20 O 4.676158 3.204954 3.531869 3.267340 4.568197 21 C 4.347800 4.350619 3.387346 2.689036 4.339448 22 H 4.409677 4.411953 3.058721 2.254696 3.825757 23 H 5.235245 5.238273 4.463749 3.693178 5.394955 16 17 18 19 20 16 C 0.000000 17 H 1.110120 0.000000 18 H 1.112322 1.768865 0.000000 19 O 3.532436 3.267720 4.568398 0.000000 20 O 2.979464 2.299595 3.949043 2.333456 0.000000 21 C 3.387826 2.689366 4.339533 1.456767 1.456780 22 H 3.059147 2.255363 3.825607 2.083920 2.083947 23 H 4.464201 3.693441 5.395004 2.082364 2.082344 21 22 23 21 C 0.000000 22 H 1.096508 0.000000 23 H 1.098413 1.862634 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): 1.8101462 1.0182831 0.9611835 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 377.8400288666 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000140 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.430908190838E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.55D-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 -0.000967991 -0.000163219 0.000016873 2 6 -0.009091349 -0.001186035 0.005076503 3 6 -0.009117774 0.001192131 0.005097987 4 6 -0.000976167 0.000160885 0.000025590 5 1 0.000063096 0.000022879 -0.000113022 6 1 0.000062339 -0.000023048 -0.000112337 7 6 0.008150624 0.000072498 -0.005944822 8 1 0.000526557 -0.000003114 -0.000341063 9 6 0.008154482 -0.000066110 -0.005949937 10 1 0.000524775 0.000003459 -0.000339505 11 1 -0.001398094 0.000164549 0.000820318 12 1 -0.001394934 -0.000163588 0.000818229 13 6 -0.002440097 0.000042490 0.001256888 14 1 -0.000092517 -0.000065064 -0.000601882 15 1 0.000448949 0.000007274 0.000476589 16 6 -0.002431744 -0.000041179 0.001245091 17 1 -0.000092204 0.000067778 -0.000601944 18 1 0.000449165 -0.000010793 0.000473999 19 8 0.003728056 -0.000180766 -0.001045763 20 8 0.003710775 0.000173680 -0.001020608 21 6 0.001966794 -0.000004032 0.000537918 22 1 0.000000259 0.000000597 0.000017557 23 1 0.000216997 -0.000001270 0.000207343 ------------------------------------------------------------------- Cartesian Forces: Max 0.009117774 RMS 0.002645299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003085952 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.60725 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051843 -0.727978 -0.673966 2 6 0 -1.349026 -1.413558 0.244553 3 6 0 -1.346054 1.413794 0.248370 4 6 0 -2.050229 0.732200 -0.672080 5 1 0 -2.572875 -1.220551 -1.490801 6 1 0 -2.569972 1.228047 -1.487750 7 6 0 0.819077 -0.671214 -1.144878 8 1 0 0.336516 -1.447730 -1.697177 9 6 0 0.819929 0.674401 -1.142805 10 1 0 0.338690 1.453221 -1.693010 11 1 0 -1.212386 2.493160 0.191802 12 1 0 -1.217812 -2.493067 0.185083 13 6 0 -0.751527 0.769229 1.465662 14 1 0 0.280355 1.150286 1.617578 15 1 0 -1.332545 1.127827 2.343507 16 6 0 -0.752604 -0.773571 1.463325 17 1 0 0.278892 -1.156548 1.613115 18 1 0 -1.333307 -1.134005 2.340615 19 8 0 1.714791 1.166068 -0.174900 20 8 0 1.713613 -1.166968 -0.178785 21 6 0 2.375517 -0.001724 0.392561 22 1 0 2.212019 -0.003431 1.476784 23 1 0 3.422873 -0.001726 0.061444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344489 0.000000 3 C 2.436397 2.827356 0.000000 4 C 1.460180 2.436427 1.344493 0.000000 5 H 1.086886 2.132255 3.386677 2.180986 0.000000 6 H 2.180993 3.386688 2.132273 1.086882 2.448602 7 C 2.909839 2.679974 3.313034 3.228936 3.453516 8 H 2.696157 2.571485 3.847664 3.391087 2.925536 9 C 3.230101 3.314920 2.678350 2.909078 3.901675 10 H 3.392746 3.849799 2.570773 2.696127 3.958176 11 H 3.439473 3.909463 1.089082 2.132899 4.298109 12 H 2.132865 1.089080 3.909478 3.439476 2.502814 13 C 2.917269 2.571511 1.500242 2.501588 4.002151 14 H 3.770703 3.333673 2.142282 3.293775 4.839816 15 H 3.614768 3.296137 2.114606 3.124958 4.664249 16 C 2.501622 1.500236 2.571549 2.917385 3.498576 17 H 3.293439 2.142226 3.333112 3.770185 4.215562 18 H 3.125516 2.114681 3.296806 3.615665 4.027874 19 O 4.245469 4.027081 3.099887 3.822408 5.080514 20 O 3.823163 3.101576 4.025463 4.244607 4.483106 21 C 4.611556 3.985900 3.984292 4.610785 5.433156 22 H 4.830240 4.023418 4.022116 4.829652 5.760483 23 H 5.571426 4.979740 4.978083 5.570597 6.312210 6 7 8 9 10 6 H 0.000000 7 C 3.900052 0.000000 8 H 3.956174 1.068118 0.000000 9 C 3.452092 1.345616 2.245986 0.000000 10 H 2.924576 2.245984 2.900955 1.068119 0.000000 11 H 2.502888 3.990842 4.636589 3.036341 2.653267 12 H 4.298068 3.039221 2.655479 3.993561 4.639302 13 C 3.498556 3.369954 4.012766 3.046730 3.410810 14 H 4.215859 3.352499 4.211941 2.852599 3.324931 15 H 4.027381 4.476031 5.074090 4.122271 4.380910 16 C 4.002267 3.046865 3.410197 3.370667 4.013972 17 H 4.839181 2.851995 3.323573 3.352639 4.212473 18 H 4.665297 4.122571 4.380696 4.476714 5.075376 19 O 4.481808 2.262469 3.323990 1.406895 2.069001 20 O 5.079230 1.406877 2.068994 2.262442 3.323956 21 C 5.431921 2.287890 3.258138 2.287870 3.258088 22 H 5.759552 3.042916 3.959487 3.042962 3.959646 23 H 6.310826 2.946723 3.835267 2.946638 3.834992 11 12 13 14 15 11 H 0.000000 12 H 4.986235 0.000000 13 C 2.192498 3.535517 0.000000 14 H 2.462605 4.191727 1.110434 0.000000 15 H 2.551158 4.216970 1.112109 1.768877 0.000000 16 C 3.535492 2.192484 1.542802 2.189070 2.174021 17 H 4.190992 2.462861 2.189092 2.306839 2.889390 18 H 4.217623 2.550825 2.174008 2.888715 2.261834 19 O 3.234812 4.703086 2.988586 2.295829 3.953491 20 O 4.700568 3.237930 3.539770 3.263558 4.572430 21 C 4.374678 4.377425 3.394749 2.686540 4.339562 22 H 4.428397 4.430635 3.062635 2.254376 3.820326 23 H 5.265651 5.268588 4.471220 3.691084 5.394229 16 17 18 19 20 16 C 0.000000 17 H 1.110447 0.000000 18 H 1.112100 1.768884 0.000000 19 O 3.540342 3.263947 4.572642 0.000000 20 O 2.988898 2.295525 3.953755 2.333040 0.000000 21 C 3.395207 2.686858 4.339626 1.456816 1.456828 22 H 3.063052 2.255049 3.820175 2.083993 2.084019 23 H 4.471647 3.691329 5.394249 2.082582 2.082563 21 22 23 21 C 0.000000 22 H 1.096483 0.000000 23 H 1.098450 1.862621 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): 1.8044712 1.0110195 0.9557711 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 377.3513462256 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000162 0.000000 0.000176 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447648993101E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=6.14D-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=2.53D-06 Max=3.36D-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 -0.000966898 -0.000126131 0.000042823 2 6 -0.008193986 -0.000897525 0.004536031 3 6 -0.008216549 0.000902334 0.004553853 4 6 -0.000974656 0.000124213 0.000050940 5 1 0.000043393 0.000015848 -0.000090774 6 1 0.000042527 -0.000015954 -0.000090000 7 6 0.007293208 0.000051586 -0.005161197 8 1 0.000505766 -0.000001223 -0.000328643 9 6 0.007294941 -0.000046468 -0.005163945 10 1 0.000504125 0.000001525 -0.000327215 11 1 -0.001270946 0.000118779 0.000741464 12 1 -0.001267999 -0.000118001 0.000739632 13 6 -0.002398933 0.000032801 0.001219064 14 1 -0.000114316 -0.000058840 -0.000527749 15 1 0.000380241 0.000009302 0.000414659 16 6 -0.002391355 -0.000031648 0.001208892 17 1 -0.000113965 0.000061353 -0.000527939 18 1 0.000380613 -0.000012369 0.000412501 19 8 0.003711626 -0.000157198 -0.001201542 20 8 0.003695015 0.000151878 -0.001178959 21 6 0.001865977 -0.000003612 0.000459734 22 1 -0.000017133 0.000000546 0.000008886 23 1 0.000209304 -0.000001196 0.000209483 ------------------------------------------------------------------- Cartesian Forces: Max 0.008216549 RMS 0.002389754 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= -0.0000018311 Current lowest Hessian eigenvalue = 0.0000033930 Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003371320 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.86495 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053767 -0.728150 -0.673908 2 6 0 -1.364102 -1.415053 0.252899 3 6 0 -1.361171 1.415297 0.256748 4 6 0 -2.052168 0.732369 -0.672007 5 1 0 -2.572127 -1.220277 -1.492785 6 1 0 -2.569244 1.227771 -1.489715 7 6 0 0.832457 -0.671099 -1.154230 8 1 0 0.347774 -1.447723 -1.704434 9 6 0 0.833311 0.674295 -1.152160 10 1 0 0.349910 1.453221 -1.700235 11 1 0 -1.240111 2.496556 0.207964 12 1 0 -1.245475 -2.496444 0.201202 13 6 0 -0.756151 0.769232 1.467944 14 1 0 0.278361 1.149239 1.606346 15 1 0 -1.325036 1.128319 2.353217 16 6 0 -0.757215 -0.773572 1.465589 17 1 0 0.276905 -1.155446 1.601875 18 1 0 -1.325787 -1.134564 2.350277 19 8 0 1.720188 1.165870 -0.176734 20 8 0 1.718987 -1.166777 -0.180587 21 6 0 2.379049 -0.001731 0.393389 22 1 0 2.211434 -0.003419 1.476968 23 1 0 3.427695 -0.001753 0.066280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344040 0.000000 3 C 2.437248 2.830354 0.000000 4 C 1.460522 2.437274 1.344044 0.000000 5 H 1.086943 2.131824 3.387260 2.181023 0.000000 6 H 2.181028 3.387268 2.131839 1.086939 2.448051 7 C 2.926474 2.712628 3.340047 3.243967 3.465170 8 H 2.710566 2.600527 3.868283 3.402709 2.936383 9 C 3.245119 3.341884 2.711062 2.925732 3.911832 10 H 3.404320 3.870345 2.599812 2.710510 3.965971 11 H 3.440707 3.913831 1.089108 2.132168 4.299030 12 H 2.132139 1.089106 3.913846 3.440710 2.501640 13 C 2.917788 2.572361 1.500148 2.502081 4.002728 14 H 3.763372 3.332431 2.140156 3.285732 4.831614 15 H 3.625053 3.298727 2.116328 3.136475 4.675774 16 C 2.502110 1.500142 2.572394 2.917889 3.499346 17 H 3.285392 2.140102 3.331874 3.762840 4.206911 18 H 3.137008 2.116397 3.299380 3.625916 4.041019 19 O 4.251733 4.044576 3.121682 3.829346 5.084255 20 O 3.830069 3.123298 4.042987 4.250866 4.487580 21 C 4.616998 4.003549 4.001986 4.616239 5.436603 22 H 4.831505 4.034292 4.033014 4.830919 5.760436 23 H 5.578706 4.999356 4.997754 5.577894 6.317700 6 7 8 9 10 6 H 0.000000 7 C 3.910220 0.000000 8 H 3.964008 1.068076 0.000000 9 C 3.463763 1.345396 2.245822 0.000000 10 H 2.935406 2.245821 2.900948 1.068076 0.000000 11 H 2.501704 4.023077 4.662186 3.077279 2.694056 12 H 4.298993 3.080077 2.696239 4.025733 4.664823 13 C 3.499330 3.387333 4.024615 3.065999 3.424700 14 H 4.207210 3.352824 4.208360 2.853576 3.321295 15 H 4.040553 4.493870 5.089088 4.141530 4.397895 16 C 4.002829 3.066106 3.424109 3.388023 4.025764 17 H 4.830964 2.852954 3.319959 3.352947 4.208849 18 H 4.676788 4.141785 4.397676 4.494523 5.090308 19 O 4.486310 2.262304 3.323892 1.407002 2.069127 20 O 5.082971 1.406987 2.069122 2.262282 3.323866 21 C 5.435381 2.288040 3.258503 2.288022 3.258459 22 H 5.759506 3.044762 3.959869 3.044805 3.960011 23 H 6.316338 2.944984 3.835645 2.944905 3.835398 11 12 13 14 15 11 H 0.000000 12 H 4.993007 0.000000 13 C 2.192125 3.536766 0.000000 14 H 2.465054 4.193746 1.110754 0.000000 15 H 2.545859 4.216207 1.111882 1.768937 0.000000 16 C 3.536742 2.192112 1.542807 2.188477 2.174280 17 H 4.193023 2.465319 2.188499 2.304690 2.888998 18 H 4.216856 2.545523 2.174267 2.888335 2.262885 19 O 3.268346 4.727635 2.999090 2.293146 3.959224 20 O 4.725170 3.271362 3.548534 3.260745 4.577521 21 C 4.401606 4.404282 3.402725 2.684937 4.340298 22 H 4.446730 4.448928 3.066534 2.254358 3.815136 23 H 5.296228 5.299075 4.479246 3.689836 5.394033 16 17 18 19 20 16 C 0.000000 17 H 1.110768 0.000000 18 H 1.111873 1.768943 0.000000 19 O 3.549111 3.261139 4.577744 0.000000 20 O 2.999346 2.292793 3.959414 2.332650 0.000000 21 C 3.403161 2.685239 4.340338 1.456857 1.456868 22 H 3.066943 2.255032 3.814982 2.084056 2.084081 23 H 4.479647 3.690060 5.394024 2.082781 2.082764 21 22 23 21 C 0.000000 22 H 1.096467 0.000000 23 H 1.098480 1.862615 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): 1.7990796 1.0036048 0.9502121 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 376.8580106237 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000186 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462731158507E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=4.22D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.18D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.24D-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 -0.000971693 -0.000099266 0.000080316 2 6 -0.007355041 -0.000667472 0.004029339 3 6 -0.007374356 0.000671263 0.004044107 4 6 -0.000978998 0.000097730 0.000087734 5 1 0.000027081 0.000010887 -0.000072127 6 1 0.000026157 -0.000010950 -0.000071322 7 6 0.006504421 0.000036782 -0.004458409 8 1 0.000477429 -0.000000038 -0.000308797 9 6 0.006504806 -0.000032756 -0.004459639 10 1 0.000475941 0.000000295 -0.000307518 11 1 -0.001142988 0.000080205 0.000662080 12 1 -0.001140286 -0.000079595 0.000660494 13 6 -0.002349409 0.000026243 0.001170433 14 1 -0.000131811 -0.000052894 -0.000456788 15 1 0.000314399 0.000009939 0.000358156 16 6 -0.002342557 -0.000025242 0.001161718 17 1 -0.000131443 0.000055191 -0.000457058 18 1 0.000314871 -0.000012589 0.000356360 19 8 0.003676403 -0.000129207 -0.001319456 20 8 0.003660846 0.000125320 -0.001299509 21 6 0.001767191 -0.000003228 0.000389386 22 1 -0.000031609 0.000000498 0.000000825 23 1 0.000200646 -0.000001115 0.000209676 ------------------------------------------------------------------- Cartesian Forces: Max 0.007374356 RMS 0.002156279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003643691 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.12264 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055928 -0.728288 -0.673756 2 6 0 -1.379126 -1.416276 0.261132 3 6 0 -1.376234 1.416528 0.265011 4 6 0 -2.054345 0.732504 -0.671841 5 1 0 -2.571683 -1.220075 -1.494543 6 1 0 -2.568824 1.227568 -1.491453 7 6 0 0.845717 -0.671006 -1.163202 8 1 0 0.359517 -1.447682 -1.711937 9 6 0 0.846571 0.674210 -1.161134 10 1 0 0.361617 1.453186 -1.707706 11 1 0 -1.267715 2.499462 0.223939 12 1 0 -1.273016 -2.499333 0.217137 13 6 0 -0.761183 0.769226 1.470372 14 1 0 0.275713 1.148210 1.595601 15 1 0 -1.318285 1.128854 2.362606 16 6 0 -0.762233 -0.773564 1.468000 17 1 0 0.274266 -1.154363 1.591121 18 1 0 -1.319021 -1.135164 2.359622 19 8 0 1.726120 1.165695 -0.178938 20 8 0 1.724894 -1.166607 -0.182761 21 6 0 2.382770 -0.001737 0.394167 22 1 0 2.210447 -0.003407 1.477002 23 1 0 3.432854 -0.001781 0.071634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343653 0.000000 3 C 2.437930 2.832808 0.000000 4 C 1.460794 2.437952 1.343657 0.000000 5 H 1.086990 2.131450 3.387743 2.181064 0.000000 6 H 2.181069 3.387749 2.131464 1.086987 2.447646 7 C 2.943192 2.744828 3.366698 3.259085 3.477051 8 H 2.725751 2.629994 3.889068 3.414929 2.948049 9 C 3.260220 3.368487 2.743317 2.942468 3.922236 10 H 3.416490 3.891057 2.629274 2.725669 3.974419 11 H 3.441730 3.917499 1.089133 2.131514 4.299822 12 H 2.131488 1.089132 3.917514 3.441733 2.500577 13 C 2.918253 2.573040 1.500061 2.502537 4.003242 14 H 3.756032 3.331049 2.138082 3.277694 4.823425 15 H 3.634913 3.301148 2.118023 3.147498 4.686798 16 C 2.502562 1.500055 2.573069 2.918341 3.500020 17 H 3.277348 2.138030 3.330495 3.755488 4.198221 18 H 3.148009 2.118088 3.301787 3.635746 4.053512 19 O 4.258626 4.062362 3.143979 3.836993 5.088597 20 O 3.837684 3.145524 4.060798 4.257754 4.492684 21 C 4.622810 4.021253 4.019735 4.622063 5.440420 22 H 4.832511 4.044697 4.043441 4.831929 5.760132 23 H 5.586605 5.019150 5.017602 5.585811 6.323892 6 7 8 9 10 6 H 0.000000 7 C 3.920640 0.000000 8 H 3.972500 1.068048 0.000000 9 C 3.475663 1.345219 2.245670 0.000000 10 H 2.947058 2.245670 2.900873 1.068047 0.000000 11 H 2.500634 4.054950 4.687798 3.117720 2.735081 12 H 4.299789 3.120439 2.737236 4.057543 4.690358 13 C 3.500007 3.404719 4.037047 3.085244 3.439283 14 H 4.198522 3.353423 4.205412 2.854845 3.318468 15 H 4.053068 4.511510 5.104455 4.160534 4.415281 16 C 4.003331 3.085327 3.438714 3.405385 4.038139 17 H 4.822760 2.854205 3.317152 3.353524 4.205854 18 H 4.687780 4.160747 4.415059 4.512133 5.105610 19 O 4.491443 2.262158 3.323768 1.407079 2.069215 20 O 5.087314 1.407067 2.069212 2.262139 3.323748 21 C 5.439212 2.288198 3.258832 2.288181 3.258793 22 H 5.759206 3.046121 3.959950 3.046159 3.960076 23 H 6.322553 2.943801 3.836295 2.943729 3.836076 11 12 13 14 15 11 H 0.000000 12 H 4.998803 0.000000 13 C 2.191777 3.537803 0.000000 14 H 2.467693 4.195628 1.111065 0.000000 15 H 2.540673 4.215309 1.111654 1.769040 0.000000 16 C 3.537782 2.191765 1.542793 2.187883 2.174559 17 H 4.194917 2.467966 2.187905 2.302578 2.888682 18 H 4.215955 2.540338 2.174545 2.888027 2.264019 19 O 3.302164 4.752275 3.010662 2.291936 3.966006 20 O 4.749860 3.305079 3.558213 3.258999 4.583555 21 C 4.428432 4.431038 3.411311 2.684308 4.341750 22 H 4.464541 4.466701 3.070438 2.254658 3.810283 23 H 5.326797 5.329555 4.487859 3.689511 5.394462 16 17 18 19 20 16 C 0.000000 17 H 1.111079 0.000000 18 H 1.111646 1.769046 0.000000 19 O 3.558796 3.259395 4.583788 0.000000 20 O 3.010863 2.291534 3.966121 2.332305 0.000000 21 C 3.411726 2.684592 4.341765 1.456893 1.456903 22 H 3.070838 2.255331 3.810123 2.084109 2.084132 23 H 4.488234 3.689712 5.394420 2.082962 2.082946 21 22 23 21 C 0.000000 22 H 1.096462 0.000000 23 H 1.098502 1.862617 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): 1.7939728 0.9960387 0.9444920 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 376.3595407829 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 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) = -0.476282518662E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=6.16D-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=3.16D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000982318 -0.000079622 0.000125008 2 6 -0.006572769 -0.000487486 0.003556169 3 6 -0.006589345 0.000490478 0.003568404 4 6 -0.000989120 0.000078425 0.000131675 5 1 0.000012835 0.000007493 -0.000056073 6 1 0.000011896 -0.000007526 -0.000055283 7 6 0.005783706 0.000026257 -0.003833251 8 1 0.000444308 0.000000674 -0.000284265 9 6 0.005783332 -0.000023151 -0.003833602 10 1 0.000442986 -0.000000462 -0.000283152 11 1 -0.001017452 0.000048960 0.000584197 12 1 -0.001015007 -0.000048498 0.000582837 13 6 -0.002291418 0.000021985 0.001113694 14 1 -0.000144933 -0.000047396 -0.000389923 15 1 0.000252558 0.000009777 0.000307269 16 6 -0.002285246 -0.000021116 0.001106268 17 1 -0.000144564 0.000049472 -0.000390233 18 1 0.000253085 -0.000012046 0.000305774 19 8 0.003620843 -0.000100660 -0.001400416 20 8 0.003606620 0.000097891 -0.001383073 21 6 0.001671756 -0.000002872 0.000326752 22 1 -0.000042878 0.000000451 -0.000006595 23 1 0.000191124 -0.000001029 0.000207820 ------------------------------------------------------------------- Cartesian Forces: Max 0.006589345 RMS 0.001943662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003886138 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.38033 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.058371 -0.728397 -0.673478 2 6 0 -1.394064 -1.417261 0.269219 3 6 0 -1.391209 1.417519 0.273125 4 6 0 -2.056804 0.732610 -0.671548 5 1 0 -2.571577 -1.219927 -1.496068 6 1 0 -2.568744 1.227419 -1.492955 7 6 0 0.858854 -0.670931 -1.171791 8 1 0 0.371633 -1.447617 -1.719569 9 6 0 0.859707 0.674141 -1.169723 10 1 0 0.373697 1.453126 -1.715308 11 1 0 -1.294992 2.501897 0.239584 12 1 0 -1.300231 -2.501752 0.232743 13 6 0 -0.766647 0.769214 1.472942 14 1 0 0.272392 1.147197 1.585444 15 1 0 -1.312411 1.129416 2.371647 16 6 0 -0.767683 -0.773551 1.470553 17 1 0 0.270954 -1.153296 1.580953 18 1 0 -1.313130 -1.135788 2.368621 19 8 0 1.732615 1.165549 -0.181512 20 8 0 1.731366 -1.166465 -0.185306 21 6 0 2.386694 -0.001744 0.394892 22 1 0 2.209066 -0.003396 1.476875 23 1 0 3.438363 -0.001809 0.077514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343322 0.000000 3 C 2.438466 2.834784 0.000000 4 C 1.461010 2.438486 1.343325 0.000000 5 H 1.087030 2.131130 3.388130 2.181106 0.000000 6 H 2.181110 3.388135 2.131142 1.087027 2.447349 7 C 2.960037 2.776537 3.392961 3.274329 3.489184 8 H 2.741624 2.659678 3.909916 3.427688 2.960452 9 C 3.275447 3.394702 2.775075 2.959330 3.932900 10 H 3.429200 3.911835 2.658952 2.741517 3.983455 11 H 3.442561 3.920521 1.089155 2.130937 4.300479 12 H 2.130915 1.089154 3.920534 3.442563 2.499636 13 C 2.918648 2.573572 1.499979 2.502934 4.003682 14 H 3.748739 3.329560 2.136077 3.269717 4.815304 15 H 3.644271 3.303397 2.119671 3.157944 4.697246 16 C 2.502955 1.499973 2.573597 2.918724 3.500589 17 H 3.269366 2.136027 3.329007 3.748181 4.189568 18 H 3.158436 2.119733 3.304024 3.645078 4.065290 19 O 4.266221 4.080464 3.166775 3.845422 5.093586 20 O 3.846079 3.168249 4.078922 4.265343 4.498474 21 C 4.629044 4.039012 4.037535 4.628309 5.444644 22 H 4.833287 4.054626 4.053393 4.832708 5.759590 23 H 5.595177 5.039108 5.037611 5.594401 6.330825 6 7 8 9 10 6 H 0.000000 7 C 3.931324 0.000000 8 H 3.981582 1.068030 0.000000 9 C 3.487818 1.345074 2.245530 0.000000 10 H 2.959451 2.245530 2.900747 1.068029 0.000000 11 H 2.499686 4.086302 4.713234 3.157461 2.775977 12 H 4.300450 3.160106 2.778102 4.088831 4.715718 13 C 3.500578 3.422116 4.049956 3.104472 3.454426 14 H 4.189873 3.354381 4.203097 2.856513 3.316447 15 H 4.064865 4.528972 5.120073 4.179314 4.432939 16 C 4.003758 3.104534 3.453879 3.422757 4.050993 17 H 4.814624 2.855854 3.315148 3.354456 4.203490 18 H 4.698200 4.179488 4.432715 4.529563 5.121166 19 O 4.497266 2.262027 3.323631 1.407128 2.069272 20 O 5.092305 1.407118 2.069271 2.262012 3.323616 21 C 5.443453 2.288362 3.259135 2.288347 3.259102 22 H 5.758668 3.046982 3.959695 3.047016 3.959806 23 H 6.329511 2.943187 3.837277 2.943123 3.837085 11 12 13 14 15 11 H 0.000000 12 H 5.003656 0.000000 13 C 2.191462 3.538647 0.000000 14 H 2.470474 4.197353 1.111365 0.000000 15 H 2.535685 4.214313 1.111429 1.769189 0.000000 16 C 3.538629 2.191452 1.542767 2.187288 2.174852 17 H 4.196652 2.470754 2.187311 2.300498 2.888427 18 H 4.214958 2.535350 2.174837 2.887779 2.265206 19 O 3.336098 4.776908 3.023345 2.292318 3.973929 20 O 4.774542 3.338912 3.568853 3.258404 4.590605 21 C 4.455014 4.457549 3.420545 2.684726 4.344014 22 H 4.481718 4.483839 3.074380 2.255295 3.805874 23 H 5.357187 5.359858 4.497089 3.690182 5.395606 16 17 18 19 20 16 C 0.000000 17 H 1.111378 0.000000 18 H 1.111420 1.769195 0.000000 19 O 3.569442 3.258800 4.590849 0.000000 20 O 3.023490 2.291866 3.973970 2.332017 0.000000 21 C 3.420940 2.684990 4.344003 1.456926 1.456935 22 H 3.074770 2.255966 3.805705 2.084150 2.084172 23 H 4.497440 3.690357 5.395532 2.083121 2.083108 21 22 23 21 C 0.000000 22 H 1.096468 0.000000 23 H 1.098515 1.862628 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): 1.7891522 0.9883219 0.9385982 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 375.8554559391 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 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) = -0.488429147593E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=1.63D-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 -0.000998237 -0.000064960 0.000172692 2 6 -0.005845726 -0.000349312 0.003116461 3 6 -0.005859982 0.000351681 0.003126611 4 6 -0.001004488 0.000064054 0.000178590 5 1 -0.000000233 0.000005235 -0.000041968 6 1 -0.000001147 -0.000005250 -0.000041227 7 6 0.005129269 0.000018744 -0.003281039 8 1 0.000408530 0.000001063 -0.000257129 9 6 0.005128547 -0.000016401 -0.003280952 10 1 0.000407387 -0.000000894 -0.000256192 11 1 -0.000896697 0.000024750 0.000509365 12 1 -0.000894507 -0.000024413 0.000508205 13 6 -0.002224106 0.000019248 0.001050853 14 1 -0.000153758 -0.000042354 -0.000327778 15 1 0.000195546 0.000009185 0.000261948 16 6 -0.002218563 -0.000018481 0.001044544 17 1 -0.000153398 0.000044209 -0.000328098 18 1 0.000196088 -0.000011110 0.000260703 19 8 0.003543841 -0.000074180 -0.001446085 20 8 0.003531132 0.000072261 -0.001431236 21 6 0.001580463 -0.000002541 0.000271271 22 1 -0.000050799 0.000000408 -0.000013365 23 1 0.000180838 -0.000000941 0.000203825 ------------------------------------------------------------------- Cartesian Forces: Max 0.005859982 RMS 0.001750466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004081836 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.63802 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.061151 -0.728484 -0.673039 2 6 0 -1.408876 -1.418040 0.277122 3 6 0 -1.406057 1.418303 0.281053 4 6 0 -2.059600 0.732695 -0.671094 5 1 0 -2.571864 -1.219817 -1.497339 6 1 0 -2.569060 1.227310 -1.494203 7 6 0 0.871866 -0.670868 -1.179993 8 1 0 0.384019 -1.447536 -1.727222 9 6 0 0.872717 0.674085 -1.177925 10 1 0 0.386050 1.453049 -1.722933 11 1 0 -1.321740 2.503888 0.254759 12 1 0 -1.326917 -2.503729 0.247879 13 6 0 -0.772561 0.769200 1.475643 14 1 0 0.268386 1.146198 1.575976 15 1 0 -1.307526 1.129992 2.380312 16 6 0 -0.773583 -0.773534 1.473239 17 1 0 0.266959 -1.152243 1.571473 18 1 0 -1.308227 -1.136423 2.377248 19 8 0 1.739697 1.165435 -0.184452 20 8 0 1.738423 -1.166354 -0.188218 21 6 0 2.390840 -0.001750 0.395560 22 1 0 2.207316 -0.003384 1.476574 23 1 0 3.444227 -0.001838 0.083914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343039 0.000000 3 C 2.438880 2.836347 0.000000 4 C 1.461181 2.438896 1.343042 0.000000 5 H 1.087063 2.130855 3.388431 2.181146 0.000000 6 H 2.181149 3.388435 2.130866 1.087061 2.447130 7 C 2.977064 2.807710 3.418804 3.289751 3.501618 8 H 2.758114 2.689375 3.930721 3.440943 2.973541 9 C 3.290849 3.420499 2.806294 2.976373 3.943859 10 H 3.442405 3.932572 2.688644 2.757984 3.993039 11 H 3.443220 3.922959 1.089172 2.130438 4.301004 12 H 2.130419 1.089171 3.922971 3.443222 2.498822 13 C 2.918965 2.573979 1.499900 2.503255 4.004036 14 H 3.741556 3.327994 2.134157 3.261875 4.807319 15 H 3.653058 3.305472 2.121254 3.167734 4.707051 16 C 2.503272 1.499894 2.574001 2.919029 3.501046 17 H 3.261518 2.134108 3.327442 3.740986 4.181039 18 H 3.168211 2.121313 3.306090 3.653841 4.076292 19 O 4.274586 4.098890 3.190047 3.854704 5.099280 20 O 3.855327 3.191454 4.097368 4.273703 4.505023 21 C 4.635760 4.056815 4.055378 4.635039 5.449330 22 H 4.833882 4.064085 4.062872 4.833308 5.758857 23 H 5.604479 5.059206 5.057758 5.603722 6.338548 6 7 8 9 10 6 H 0.000000 7 C 3.942307 0.000000 8 H 3.991212 1.068019 0.000000 9 C 3.500274 1.344955 2.245401 0.000000 10 H 2.972533 2.245401 2.900589 1.068018 0.000000 11 H 2.498866 4.116977 4.738313 3.196311 2.816393 12 H 4.300979 3.198881 2.818487 4.119442 4.740722 13 C 3.501037 3.439527 4.063242 3.123686 3.470003 14 H 4.181349 3.355784 4.201421 2.858685 3.315237 15 H 4.075881 4.546275 5.135835 4.197900 4.450750 16 C 4.004101 3.123729 3.469477 3.440142 4.064226 17 H 4.806625 2.858007 3.313953 3.355832 4.201766 18 H 4.707979 4.198037 4.450524 4.546835 5.136869 19 O 4.503850 2.261911 3.323494 1.407149 2.069301 20 O 5.098003 1.407141 2.069301 2.261898 3.323483 21 C 5.448157 2.288531 3.259422 2.288517 3.259393 22 H 5.757942 3.047346 3.959078 3.047374 3.959173 23 H 6.337262 2.943146 3.838636 2.943090 3.838469 11 12 13 14 15 11 H 0.000000 12 H 5.007624 0.000000 13 C 2.191187 3.539318 0.000000 14 H 2.473345 4.198904 1.111650 0.000000 15 H 2.530962 4.213261 1.111208 1.769384 0.000000 16 C 3.539303 2.191178 1.542736 2.186693 2.175152 17 H 4.198213 2.473632 2.186716 2.298446 2.888220 18 H 4.213906 2.530630 2.175138 2.887578 2.266417 19 O 3.369978 4.801436 3.037163 2.294391 3.983068 20 O 4.799115 3.372693 3.580481 3.259031 4.598734 21 C 4.481216 4.483684 3.430460 2.686257 4.347182 22 H 4.498164 4.500246 3.078401 2.256295 3.802025 23 H 5.387234 5.389820 4.506963 3.691911 5.397559 16 17 18 19 20 16 C 0.000000 17 H 1.111664 0.000000 18 H 1.111200 1.769388 0.000000 19 O 3.581077 3.259426 4.598988 0.000000 20 O 3.037255 2.293887 3.983038 2.331792 0.000000 21 C 3.430833 2.686499 4.347145 1.456957 1.456965 22 H 3.078782 2.256960 3.801846 2.084182 2.084201 23 H 4.507290 3.692059 5.397452 2.083260 2.083248 21 22 23 21 C 0.000000 22 H 1.096483 0.000000 23 H 1.098521 1.862648 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): 1.7846203 0.9804568 0.9325203 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 375.3453470825 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000267 0.000000 0.000194 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) = -0.499293199999E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.00D-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=5.72D-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 -0.001018405 -0.000053631 0.000219564 2 6 -0.005172754 -0.000245237 0.002710274 3 6 -0.005185035 0.000247120 0.002718706 4 6 -0.001024057 0.000052970 0.000224716 5 1 -0.000012622 0.000003769 -0.000029447 6 1 -0.000013482 -0.000003772 -0.000028775 7 6 0.004538288 0.000013366 -0.002796130 8 1 0.000371735 0.000001229 -0.000228980 9 6 0.004537509 -0.000011655 -0.002795915 10 1 0.000370777 -0.000001100 -0.000228220 11 1 -0.000782445 0.000006992 0.000438761 12 1 -0.000780500 -0.000006758 0.000437776 13 6 -0.002146466 0.000017370 0.000983381 14 1 -0.000158488 -0.000037690 -0.000270788 15 1 0.000143963 0.000008383 0.000221989 16 6 -0.002141506 -0.000016672 0.000978037 17 1 -0.000158145 0.000039329 -0.000271102 18 1 0.000144498 -0.000009999 0.000220950 19 8 0.003444990 -0.000051297 -0.001458799 20 8 0.003433871 0.000049992 -0.001446275 21 6 0.001493724 -0.000002227 0.000222126 22 1 -0.000055351 0.000000366 -0.000019475 23 1 0.000169901 -0.000000850 0.000197626 ------------------------------------------------------------------- Cartesian Forces: Max 0.005185035 RMS 0.001575136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004214400 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 4.89570 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.064327 -0.728553 -0.672407 2 6 0 -1.423515 -1.418644 0.284797 3 6 0 -1.420729 1.418913 0.288751 4 6 0 -2.062793 0.732762 -0.670449 5 1 0 -2.572621 -1.219734 -1.498330 6 1 0 -2.569846 1.227227 -1.495170 7 6 0 0.884750 -0.670817 -1.187808 8 1 0 0.396581 -1.447445 -1.734797 9 6 0 0.885599 0.674038 -1.185739 10 1 0 0.398580 1.452961 -1.730483 11 1 0 -1.347761 2.505475 0.269327 12 1 0 -1.352877 -2.505303 0.262412 13 6 0 -0.778935 0.769185 1.478467 14 1 0 0.263697 1.145210 1.567291 15 1 0 -1.303732 1.130570 2.388576 16 6 0 -0.779942 -0.773517 1.476048 17 1 0 0.262281 -1.151202 1.562776 18 1 0 -1.304414 -1.137056 2.385477 19 8 0 1.747377 1.165354 -0.187741 20 8 0 1.746080 -1.166276 -0.191481 21 6 0 2.395229 -0.001757 0.396168 22 1 0 2.205243 -0.003372 1.476091 23 1 0 3.450452 -0.001868 0.090807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342798 0.000000 3 C 2.439191 2.837561 0.000000 4 C 1.461317 2.439205 1.342800 0.000000 5 H 1.087092 2.130622 3.388653 2.181181 0.000000 6 H 2.181184 3.388657 2.130631 1.087089 2.446964 7 C 2.994333 2.838291 3.444189 3.305406 3.514420 8 H 2.775166 2.718885 3.951376 3.454658 2.987294 9 C 3.306484 3.445838 2.836919 2.993657 3.955170 10 H 3.456073 3.953163 2.718153 2.775016 4.003152 11 H 3.443729 3.924881 1.089183 2.130014 4.301403 12 H 2.129997 1.089182 3.924891 3.443730 2.498134 13 C 2.919197 2.574282 1.499823 2.503489 4.004301 14 H 3.734560 3.326383 2.132339 3.254251 4.799551 15 H 3.661210 3.307375 2.122756 3.176799 4.716147 16 C 2.503503 1.499818 2.574302 2.919252 3.501389 17 H 3.253887 2.132291 3.325831 3.733977 4.172737 18 H 3.177263 2.122812 3.307984 3.661972 4.086458 19 O 4.283792 4.117632 3.213757 3.864911 5.105748 20 O 3.865501 3.215099 4.116127 4.282904 4.512415 21 C 4.643030 4.074651 4.073252 4.642322 5.454550 22 H 4.834373 4.073090 4.071897 4.833804 5.758011 23 H 5.614567 5.079413 5.078012 5.613828 6.347122 6 7 8 9 10 6 H 0.000000 7 C 3.953641 0.000000 8 H 4.001372 1.068015 0.000000 9 C 3.513099 1.344858 2.245282 0.000000 10 H 2.986282 2.245283 2.900410 1.068014 0.000000 11 H 2.498172 4.146828 4.762858 3.234080 2.855999 12 H 4.301382 3.236579 2.858060 4.149232 4.765195 13 C 3.501383 3.456946 4.076806 3.142884 3.485893 14 H 4.173052 3.357713 4.200393 2.861458 3.314848 15 H 4.086058 4.563439 5.151643 4.216316 4.468607 16 C 4.004357 3.142909 3.485385 3.457536 4.077739 17 H 4.798844 2.860760 3.313576 3.357732 4.200690 18 H 4.717051 4.216418 4.468376 4.563968 5.152621 19 O 4.511276 2.261810 3.323364 1.407143 2.069305 20 O 5.104476 1.407137 2.069306 2.261798 3.323354 21 C 5.453396 2.288705 3.259696 2.288692 3.259671 22 H 5.757104 3.047219 3.958081 3.047242 3.958163 23 H 6.345864 2.943667 3.840397 2.943619 3.840253 11 12 13 14 15 11 H 0.000000 12 H 5.010785 0.000000 13 C 2.190955 3.539840 0.000000 14 H 2.476253 4.200270 1.111920 0.000000 15 H 2.526562 4.212192 1.110995 1.769621 0.000000 16 C 3.539828 2.190947 1.542704 2.186098 2.175457 17 H 4.199587 2.476544 2.186121 2.296417 2.888049 18 H 4.212837 2.526233 2.175442 2.887410 2.267628 19 O 3.403633 4.825757 3.052122 2.298228 3.993480 20 O 4.823479 3.406251 3.593109 3.260937 4.607988 21 C 4.506914 4.509316 3.441081 2.688957 4.351341 22 H 4.513804 4.515849 3.082558 2.257689 3.798863 23 H 5.416778 5.419281 4.517503 3.694753 5.400410 16 17 18 19 20 16 C 0.000000 17 H 1.111934 0.000000 18 H 1.110987 1.769624 0.000000 19 O 3.593710 3.261326 4.608250 0.000000 20 O 3.052163 2.297674 3.993380 2.331632 0.000000 21 C 3.441433 2.689176 4.351277 1.456986 1.456993 22 H 3.082929 2.258346 3.798672 2.084202 2.084220 23 H 4.517806 3.694874 5.400269 2.083377 2.083366 21 22 23 21 C 0.000000 22 H 1.096509 0.000000 23 H 1.098518 1.862675 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): 1.7803807 0.9724481 0.9262511 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 374.8289402428 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000296 0.000000 0.000201 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.508991418221E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=2.82D-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=9.61D-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 -0.001041204 -0.000044440 0.000262409 2 6 -0.004553010 -0.000168381 0.002337729 3 6 -0.004563600 0.000169897 0.002344753 4 6 -0.001046229 0.000043981 0.000266856 5 1 -0.000024536 0.000002825 -0.000018328 6 1 -0.000025321 -0.000002818 -0.000017738 7 6 0.004007173 0.000009478 -0.002372373 8 1 0.000335186 0.000001249 -0.000201024 9 6 0.004006493 -0.000008285 -0.002372174 10 1 0.000334410 -0.000001151 -0.000200432 11 1 -0.000675916 -0.000005088 0.000373237 12 1 -0.000674205 0.000005235 0.000372401 13 6 -0.002057798 0.000015853 0.000912370 14 1 -0.000159426 -0.000033315 -0.000219284 15 1 0.000098255 0.000007497 0.000187085 16 6 -0.002053368 -0.000015193 0.000907845 17 1 -0.000159101 0.000034747 -0.000219579 18 1 0.000098765 -0.000008841 0.000186216 19 8 0.003324694 -0.000032705 -0.001441565 20 8 0.003315165 0.000031834 -0.001431119 21 6 0.001411752 -0.000001948 0.000178380 22 1 -0.000056648 0.000000327 -0.000024897 23 1 0.000158473 -0.000000758 0.000189230 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563600 RMS 0.001416100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004268699 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.15338 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.067964 -0.728608 -0.671557 2 6 0 -1.437930 -1.419104 0.292200 3 6 0 -1.435178 1.419377 0.296177 4 6 0 -2.066446 0.732816 -0.669585 5 1 0 -2.573936 -1.219667 -1.499007 6 1 0 -2.571191 1.227162 -1.495825 7 6 0 0.897505 -0.670776 -1.195231 8 1 0 0.409234 -1.447349 -1.742205 9 6 0 0.898352 0.674000 -1.193162 10 1 0 0.411205 1.452868 -1.737869 11 1 0 -1.372867 2.506702 0.283162 12 1 0 -1.377922 -2.506519 0.276211 13 6 0 -0.785765 0.769172 1.481396 14 1 0 0.258341 1.144235 1.559477 15 1 0 -1.301113 1.131139 2.396414 16 6 0 -0.786758 -0.773502 1.478963 17 1 0 0.256937 -1.150175 1.554949 18 1 0 -1.301774 -1.137676 2.393282 19 8 0 1.755659 1.165304 -0.191357 20 8 0 1.754341 -1.166227 -0.195073 21 6 0 2.399882 -0.001763 0.396708 22 1 0 2.202917 -0.003360 1.475415 23 1 0 3.457037 -0.001897 0.098145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342593 0.000000 3 C 2.439419 2.838484 0.000000 4 C 1.461426 2.439431 1.342595 0.000000 5 H 1.087116 2.130425 3.388806 2.181210 0.000000 6 H 2.181212 3.388810 2.130433 1.087114 2.446833 7 C 3.011908 2.868223 3.469070 3.321352 3.527672 8 H 2.792738 2.748021 3.971772 3.468807 3.001714 9 C 3.322410 3.470677 2.866893 3.011249 3.966901 10 H 3.470178 3.973500 2.747288 2.792572 4.013798 11 H 3.444108 3.926356 1.089188 2.129660 4.301689 12 H 2.129646 1.089187 3.926364 3.444109 2.497566 13 C 2.919347 2.574501 1.499750 2.503635 4.004478 14 H 3.727834 3.324760 2.130642 3.246940 4.792093 15 H 3.668674 3.309105 2.124159 3.185082 4.724477 16 C 2.503646 1.499745 2.574519 2.919393 3.501625 17 H 3.246569 2.130594 3.324207 3.727239 4.164771 18 H 3.185534 2.124214 3.309708 3.669417 4.095734 19 O 4.293901 4.136666 3.237852 3.876111 5.113065 20 O 3.876669 3.239131 4.135179 4.293010 4.520739 21 C 4.650929 4.092503 4.091140 4.650234 5.460393 22 H 4.834863 4.081678 4.080504 4.834298 5.757162 23 H 5.625494 5.099690 5.098333 5.624774 6.356611 6 7 8 9 10 6 H 0.000000 7 C 3.965397 0.000000 8 H 4.012062 1.068015 0.000000 9 C 3.526375 1.344777 2.245174 0.000000 10 H 3.000702 2.245174 2.900221 1.068014 0.000000 11 H 2.497599 4.175716 4.786702 3.270591 2.894485 12 H 4.301671 3.273021 2.896511 4.178060 4.788971 13 C 3.501621 3.474361 4.090549 3.162052 3.501978 14 H 4.165093 3.360240 4.200022 2.864918 3.315285 15 H 4.095344 4.580473 5.167403 4.234581 4.486406 16 C 4.004525 3.162058 3.501485 3.474926 4.091436 17 H 4.791373 2.864200 3.314021 3.360229 4.200272 18 H 4.725361 4.234649 4.486168 4.580972 5.168330 19 O 4.519635 2.261720 3.323243 1.407113 2.069287 20 O 5.111799 1.407109 2.069290 2.261710 3.323236 21 C 5.459259 2.288883 3.259962 2.288872 3.259940 22 H 5.756262 3.046620 3.956701 3.046639 3.956770 23 H 6.355380 2.944728 3.842568 2.944687 3.842445 11 12 13 14 15 11 H 0.000000 12 H 5.013229 0.000000 13 C 2.190769 3.540236 0.000000 14 H 2.479140 4.201444 1.112172 0.000000 15 H 2.522530 4.211142 1.110793 1.769895 0.000000 16 C 3.540226 2.190762 1.542675 2.185504 2.175760 17 H 4.200768 2.479436 2.185527 2.294415 2.887901 18 H 4.211788 2.522205 2.175746 2.887266 2.268817 19 O 3.436888 4.849767 3.068202 2.303873 4.005195 20 O 4.847530 3.439413 3.606724 3.264154 4.618386 21 C 4.531989 4.534328 3.452425 2.692869 4.356565 22 H 4.528588 4.530596 3.086918 2.259517 3.796518 23 H 5.445666 5.448089 4.528720 3.698752 5.404239 16 17 18 19 20 16 C 0.000000 17 H 1.112185 0.000000 18 H 1.110785 1.769898 0.000000 19 O 3.607329 3.264536 4.618655 0.000000 20 O 3.068194 2.303270 4.005026 2.331534 0.000000 21 C 3.452757 2.693063 4.356474 1.457013 1.457020 22 H 3.087278 2.260165 3.796315 2.084213 2.084229 23 H 4.528999 3.698846 5.404066 2.083472 2.083463 21 22 23 21 C 0.000000 22 H 1.096543 0.000000 23 H 1.098506 1.862711 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): 1.7764385 0.9643034 0.9197872 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 374.3061566825 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000326 0.000000 0.000209 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517634173916E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.89D-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=2.73D-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=9.46D-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 -0.001064507 -0.000036589 0.000298781 2 6 -0.003985840 -0.000112837 0.001998870 3 6 -0.003994963 0.000114057 0.002004751 4 6 -0.001068915 0.000036308 0.000302556 5 1 -0.000035958 0.000002202 -0.000008552 6 1 -0.000036654 -0.000002190 -0.000008042 7 6 0.003531754 0.000006652 -0.002003454 8 1 0.000299827 0.000001168 -0.000174139 9 6 0.003531254 -0.000005887 -0.002003390 10 1 0.000299223 -0.000001105 -0.000173701 11 1 -0.000577994 -0.000012370 0.000313401 12 1 -0.000576500 0.000012461 0.000312694 13 6 -0.001957965 0.000014375 0.000838660 14 1 -0.000156985 -0.000029153 -0.000173518 15 1 0.000058716 0.000006602 0.000156843 16 6 -0.001954013 -0.000013740 0.000834832 17 1 -0.000156677 0.000030396 -0.000173793 18 1 0.000059192 -0.000007707 0.000156121 19 8 0.003184277 -0.000018470 -0.001397880 20 8 0.003176253 0.000017886 -0.001389310 21 6 0.001334617 -0.000001677 0.000139142 22 1 -0.000054899 0.000000294 -0.000029581 23 1 0.000146757 -0.000000674 0.000178709 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994963 RMS 0.001271841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004235651 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.41105 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072128 -0.728651 -0.670467 2 6 0 -1.452071 -1.419445 0.299286 3 6 0 -1.449351 1.419722 0.303284 4 6 0 -2.070626 0.732858 -0.668483 5 1 0 -2.575911 -1.219612 -1.499338 6 1 0 -2.573194 1.227107 -1.496134 7 6 0 0.910130 -0.670741 -1.202258 8 1 0 0.421902 -1.447253 -1.749366 9 6 0 0.910976 0.673968 -1.200189 10 1 0 0.423849 1.452774 -1.745012 11 1 0 -1.396884 2.507620 0.296147 12 1 0 -1.401881 -2.507427 0.289163 13 6 0 -0.793038 0.769161 1.484411 14 1 0 0.252346 1.143276 1.552602 15 1 0 -1.299727 1.131688 2.403804 16 6 0 -0.794017 -0.773488 1.481965 17 1 0 0.250956 -1.149166 1.548060 18 1 0 -1.300367 -1.138273 2.400642 19 8 0 1.764535 1.165282 -0.195266 20 8 0 1.763195 -1.166207 -0.198960 21 6 0 2.404825 -0.001769 0.397170 22 1 0 2.200434 -0.003349 1.474538 23 1 0 3.463980 -0.001926 0.105854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342419 0.000000 3 C 2.439579 2.839171 0.000000 4 C 1.461511 2.439590 1.342421 0.000000 5 H 1.087138 2.130258 3.388904 2.181232 0.000000 6 H 2.181234 3.388907 2.130265 1.087136 2.446723 7 C 3.029855 2.897445 3.493400 3.337651 3.541468 8 H 2.810800 2.776603 3.991805 3.483373 3.016822 9 C 3.338690 3.494967 2.896156 3.029213 3.979135 10 H 3.484704 3.993479 2.775876 2.810623 4.024992 11 H 3.444379 3.927454 1.089186 2.129371 4.301875 12 H 2.129358 1.089186 3.927461 3.444380 2.497108 13 C 2.919420 2.574654 1.499679 2.503697 4.004574 14 H 3.721468 3.323158 2.129082 3.240040 4.785041 15 H 3.675406 3.310662 2.125450 3.192538 4.731995 16 C 2.503706 1.499675 2.574670 2.919458 3.501763 17 H 3.239663 2.129034 3.322603 3.720862 4.157256 18 H 3.192979 2.125504 3.311260 3.676133 4.104080 19 O 4.304972 4.155954 3.262262 3.888365 5.121308 20 O 3.888892 3.263482 4.154483 4.304078 4.530086 21 C 4.659540 4.110357 4.109029 4.658858 5.466957 22 H 4.835483 4.089906 4.088752 4.834924 5.756449 23 H 5.637312 5.119993 5.118679 5.636609 6.367078 6 7 8 9 10 6 H 0.000000 7 C 3.977656 0.000000 8 H 4.023299 1.068019 0.000000 9 C 3.540196 1.344711 2.245076 0.000000 10 H 3.015814 2.245076 2.900031 1.068018 0.000000 11 H 2.497137 4.203512 4.809691 3.305680 2.931570 12 H 4.301861 3.308043 2.933556 4.205799 4.811896 13 C 3.501760 3.491746 4.104374 3.181164 3.518141 14 H 4.157583 3.363420 4.200308 2.869129 3.316543 15 H 4.103699 4.597380 5.183027 4.252703 4.504052 16 C 4.004614 3.181152 3.517658 3.492289 4.105219 17 H 4.784309 2.868389 3.315283 3.363379 4.200513 18 H 4.732862 4.252737 4.503804 4.597851 5.183907 19 O 4.529015 2.261641 3.323136 1.407062 2.069251 20 O 5.120048 1.407059 2.069255 2.261633 3.323129 21 C 5.465841 2.289063 3.260219 2.289053 3.260200 22 H 5.755557 3.045576 3.954945 3.045591 3.955003 23 H 6.365875 2.946289 3.845133 2.946254 3.845029 11 12 13 14 15 11 H 0.000000 12 H 5.015054 0.000000 13 C 2.190626 3.540527 0.000000 14 H 2.481949 4.202425 1.112403 0.000000 15 H 2.518898 4.210142 1.110605 1.770200 0.000000 16 C 3.540521 2.190620 1.542652 2.184914 2.176058 17 H 4.201755 2.482250 2.184937 2.292447 2.887769 18 H 4.210790 2.518577 2.176043 2.887136 2.269963 19 O 3.469572 4.873361 3.085354 2.311330 4.018208 20 O 4.871164 3.472008 3.621287 3.268692 4.629924 21 C 4.556340 4.558618 3.464499 2.698021 4.362913 22 H 4.542495 4.544468 3.091560 2.261833 3.795124 23 H 5.473759 5.476106 4.540616 3.703939 5.409118 16 17 18 19 20 16 C 0.000000 17 H 1.112416 0.000000 18 H 1.110597 1.770202 0.000000 19 O 3.621895 3.269064 4.630198 0.000000 20 O 3.085299 2.310679 4.017975 2.331493 0.000000 21 C 3.464812 2.698188 4.362796 1.457038 1.457044 22 H 3.091909 2.262469 3.794908 2.084215 2.084229 23 H 4.540873 3.704003 5.408912 2.083545 2.083538 21 22 23 21 C 0.000000 22 H 1.096585 0.000000 23 H 1.098487 1.862752 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): 1.7728004 0.9560339 0.9131297 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 373.7771643942 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000356 0.000000 0.000216 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) = -0.525324912584E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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=6.08D-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=2.08D-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= 50 RMS=1.00D-07 Max=9.30D-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=2.92D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001085835 -0.000029600 0.000326994 2 6 -0.003470689 -0.000073681 0.001693606 3 6 -0.003478538 0.000074680 0.001698533 4 6 -0.001089641 0.000029470 0.000330171 5 1 -0.000046727 0.000001770 -0.000000102 6 1 -0.000047328 -0.000001752 0.000000327 7 6 0.003107565 0.000004577 -0.001683261 8 1 0.000266330 0.000001032 -0.000148939 9 6 0.003107273 -0.000004165 -0.001683350 10 1 0.000265878 -0.000000999 -0.000148631 11 1 -0.000489278 -0.000015813 0.000259653 12 1 -0.000487985 0.000015863 0.000259053 13 6 -0.001847526 0.000012775 0.000762945 14 1 -0.000151662 -0.000025174 -0.000133662 15 1 0.000025503 0.000005732 0.000130830 16 6 -0.001843984 -0.000012150 0.000759690 17 1 -0.000151372 0.000026242 -0.000133917 18 1 0.000025943 -0.000006635 0.000130229 19 8 0.003025894 -0.000008265 -0.001331775 20 8 0.003019253 0.000007857 -0.001324800 21 6 0.001262332 -0.000001433 0.000103622 22 1 -0.000050420 0.000000262 -0.000033442 23 1 0.000135014 -0.000000591 0.000166227 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478538 RMS 0.001140954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004114551 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.66872 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.076884 -0.728684 -0.669123 2 6 0 -1.465890 -1.419692 0.306012 3 6 0 -1.463201 1.419973 0.310029 4 6 0 -2.075398 0.732892 -0.667126 5 1 0 -2.578649 -1.219564 -1.499291 6 1 0 -2.575960 1.227060 -1.496066 7 6 0 0.922622 -0.670713 -1.208882 8 1 0 0.434519 -1.447160 -1.756208 9 6 0 0.923467 0.673942 -1.206814 10 1 0 0.436447 1.452681 -1.751840 11 1 0 -1.419663 2.508280 0.308185 12 1 0 -1.424602 -2.508078 0.301169 13 6 0 -0.800725 0.769153 1.487484 14 1 0 0.245758 1.142340 1.546710 15 1 0 -1.299602 1.132207 2.410726 16 6 0 -0.801689 -0.773478 1.485025 17 1 0 0.244383 -1.148182 1.542154 18 1 0 -1.300220 -1.138836 2.407535 19 8 0 1.773983 1.165285 -0.199425 20 8 0 1.772624 -1.166211 -0.203098 21 6 0 2.410085 -0.001775 0.397544 22 1 0 2.197915 -0.003338 1.473456 23 1 0 3.471275 -0.001955 0.113833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342272 0.000000 3 C 2.439687 2.839669 0.000000 4 C 1.461578 2.439696 1.342274 0.000000 5 H 1.087157 2.130119 3.388955 2.181247 0.000000 6 H 2.181249 3.388959 2.130124 1.087155 2.446627 7 C 3.048236 2.925895 3.517131 3.354360 3.555907 8 H 2.829331 2.804472 4.011375 3.498344 3.032654 9 C 3.355380 3.518660 2.924646 3.047610 3.991957 10 H 3.499638 4.013000 2.803754 2.829146 4.036765 11 H 3.444562 3.928245 1.089180 2.129137 4.301981 12 H 2.129127 1.089179 3.928250 3.444563 2.496748 13 C 2.919427 2.574756 1.499613 2.503688 4.004602 14 H 3.715551 3.321608 2.127675 3.233649 4.778492 15 H 3.681378 3.312048 2.126617 3.199138 4.738672 16 C 2.503694 1.499609 2.574770 2.919459 3.501817 17 H 3.233265 2.127627 3.321053 3.714935 4.150300 18 H 3.199571 2.126670 3.312642 3.682093 4.111470 19 O 4.317049 4.175446 3.286908 3.901723 5.130551 20 O 3.902220 3.288072 4.173992 4.316154 4.540544 21 C 4.668948 4.128202 4.126908 4.668278 5.474346 22 H 4.836391 4.097859 4.096724 4.835838 5.756040 23 H 5.650064 5.140283 5.139010 5.649378 6.378583 6 7 8 9 10 6 H 0.000000 7 C 3.990501 0.000000 8 H 4.035110 1.068026 0.000000 9 C 3.554658 1.344657 2.244989 0.000000 10 H 3.031654 2.244989 2.899845 1.068025 0.000000 11 H 2.496772 4.230105 4.831689 3.339203 2.967008 12 H 4.301969 3.341500 2.968953 4.232338 4.833835 13 C 3.501815 3.509064 4.118181 3.200178 3.534264 14 H 4.150634 3.367284 4.201239 2.874122 3.318600 15 H 4.111096 4.614148 5.198427 4.270671 4.521451 16 C 4.004634 3.200148 3.533787 3.509584 4.118988 17 H 4.777750 2.873358 3.317339 3.367211 4.201401 18 H 4.739523 4.270672 4.521188 4.614592 5.199267 19 O 4.539504 2.261572 3.323041 1.406993 2.069200 20 O 5.129298 1.406991 2.069204 2.261565 3.323036 21 C 5.473248 2.289242 3.260467 2.289234 3.260451 22 H 5.755157 3.044125 3.952836 3.044137 3.952884 23 H 6.377406 2.948295 3.848059 2.948266 3.847971 11 12 13 14 15 11 H 0.000000 12 H 5.016366 0.000000 13 C 2.190523 3.540736 0.000000 14 H 2.484625 4.203217 1.112611 0.000000 15 H 2.515685 4.209219 1.110433 1.770527 0.000000 16 C 3.540732 2.190519 1.542634 2.184333 2.176344 17 H 4.202552 2.484929 2.184356 2.290527 2.887642 18 H 4.209868 2.515368 2.176330 2.887011 2.271045 19 O 3.501525 4.896441 3.103499 2.320557 4.032482 20 O 4.894282 3.503875 3.636733 3.274532 4.642561 21 C 4.579883 4.582103 3.477298 2.704421 4.370423 22 H 4.555541 4.557479 3.096576 2.264699 3.794808 23 H 5.500938 5.503213 4.553187 3.710324 5.415100 16 17 18 19 20 16 C 0.000000 17 H 1.112624 0.000000 18 H 1.110425 1.770528 0.000000 19 O 3.637343 3.274890 4.642838 0.000000 20 O 3.103400 2.319860 4.032187 2.331500 0.000000 21 C 3.477591 2.704561 4.370279 1.457061 1.457066 22 H 3.096914 2.265320 3.794577 2.084209 2.084222 23 H 4.553421 3.710360 5.414863 2.083598 2.083592 21 22 23 21 C 0.000000 22 H 1.096633 0.000000 23 H 1.098460 1.862799 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): 1.7694749 0.9476545 0.9062839 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 373.2424191190 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000384 0.000000 0.000224 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532159870230E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-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 -0.001102560 -0.000023247 0.000346189 2 6 -0.003006984 -0.000046903 0.001421569 3 6 -0.003013719 0.000047732 0.001425688 4 6 -0.001105797 0.000023250 0.000348843 5 1 -0.000056592 0.000001445 0.000007014 6 1 -0.000057099 -0.000001420 0.000007370 7 6 0.002730063 0.000003034 -0.001406023 8 1 0.000235137 0.000000871 -0.000125795 9 6 0.002729919 -0.000002922 -0.001406250 10 1 0.000234822 -0.000000858 -0.000125599 11 1 -0.000410130 -0.000016384 0.000212182 12 1 -0.000409016 0.000016408 0.000211675 13 6 -0.001727715 0.000011036 0.000685889 14 1 -0.000144019 -0.000021387 -0.000099800 15 1 -0.000001381 0.000004907 0.000108572 16 6 -0.001724534 -0.000010417 0.000683105 17 1 -0.000143744 0.000022299 -0.000100044 18 1 -0.000000967 -0.000005642 0.000108073 19 8 0.002852473 -0.000001528 -0.001247577 20 8 0.002847042 0.000001238 -0.001241945 21 6 0.001194868 -0.000001236 0.000071206 22 1 -0.000043606 0.000000238 -0.000036377 23 1 0.000123539 -0.000000514 0.000152036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013719 RMS 0.001022187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003917990 at pt 47 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.92639 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.082292 -0.728710 -0.667517 2 6 0 -1.479346 -1.419867 0.312340 3 6 0 -1.476687 1.420151 0.316375 4 6 0 -2.080821 0.732918 -0.665510 5 1 0 -2.582252 -1.219520 -1.498838 6 1 0 -2.579590 1.227018 -1.495594 7 6 0 0.934976 -0.670691 -1.215093 8 1 0 0.447029 -1.447071 -1.762668 9 6 0 0.935820 0.673919 -1.213026 10 1 0 0.448941 1.452592 -1.758289 11 1 0 -1.441086 2.508734 0.319201 12 1 0 -1.445970 -2.508525 0.312154 13 6 0 -0.808782 0.769149 1.490580 14 1 0 0.238639 1.141436 1.541811 15 1 0 -1.300728 1.132687 2.417161 16 6 0 -0.809732 -0.773471 1.488108 17 1 0 0.237279 -1.147231 1.537240 18 1 0 -1.301322 -1.139356 2.413944 19 8 0 1.783970 1.165308 -0.203782 20 8 0 1.782593 -1.166235 -0.207437 21 6 0 2.415695 -0.001780 0.397812 22 1 0 2.195512 -0.003326 1.472167 23 1 0 3.478918 -0.001983 0.121953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342148 0.000000 3 C 2.439755 2.840022 0.000000 4 C 1.461630 2.439763 1.342149 0.000000 5 H 1.087175 2.130001 3.388972 2.181257 0.000000 6 H 2.181258 3.388976 2.130006 1.087173 2.446541 7 C 3.067102 2.953518 3.540216 3.371526 3.571081 8 H 2.848309 2.831487 4.030393 3.513706 3.049251 9 C 3.372529 3.541710 2.952308 3.066492 4.005450 10 H 3.514968 4.031974 2.830782 2.848120 4.049151 11 H 3.444678 3.928794 1.089169 2.128953 4.302023 12 H 2.128943 1.089169 3.928798 3.444678 2.496470 13 C 2.919382 2.574820 1.499552 2.503620 4.004574 14 H 3.710161 3.320142 2.126433 3.227854 4.772534 15 H 3.686581 3.313262 2.127651 3.204874 4.744494 16 C 2.503624 1.499548 2.574833 2.919408 3.501805 17 H 3.227464 2.126386 3.319584 3.709535 4.144002 18 H 3.205300 2.127703 3.313853 3.687284 4.117896 19 O 4.330166 4.195086 3.311706 3.916217 5.140863 20 O 3.916688 3.312816 4.193648 4.329270 4.552190 21 C 4.679235 4.146037 4.144775 4.678577 5.482668 22 H 4.837772 4.105651 4.104533 4.837224 5.756130 23 H 5.663784 5.160526 5.159291 5.663115 6.391177 6 7 8 9 10 6 H 0.000000 7 C 4.004017 0.000000 8 H 4.047530 1.068034 0.000000 9 C 3.569856 1.344612 2.244911 0.000000 10 H 3.048260 2.244910 2.899667 1.068033 0.000000 11 H 2.496491 4.255406 4.852582 3.371046 3.000601 12 H 4.302014 3.373280 3.002501 4.257587 4.854674 13 C 3.501805 3.526258 4.131866 3.219036 3.550227 14 H 4.144341 3.371826 4.202782 2.879889 3.321402 15 H 4.117528 4.630746 5.213518 4.288458 4.538509 16 C 4.004601 3.218986 3.549751 3.526758 4.132640 17 H 4.771781 2.879099 3.320135 3.371722 4.202903 18 H 4.745333 4.288425 4.538227 4.631165 5.214321 19 O 4.551180 2.261511 3.322960 1.406909 2.069137 20 O 5.139616 1.406908 2.069142 2.261505 3.322955 21 C 5.481588 2.289418 3.260704 2.289410 3.260689 22 H 5.755254 3.042317 3.950411 3.042326 3.950450 23 H 6.390025 2.950679 3.851289 2.950654 3.851215 11 12 13 14 15 11 H 0.000000 12 H 5.017266 0.000000 13 C 2.190455 3.540881 0.000000 14 H 2.487118 4.203829 1.112795 0.000000 15 H 2.512896 4.208393 1.110280 1.770865 0.000000 16 C 3.540879 2.190452 1.542622 2.183766 2.176615 17 H 4.203167 2.487426 2.183789 2.288672 2.887516 18 H 4.209044 2.512582 2.176601 2.886886 2.272045 19 O 3.532605 4.918917 3.122526 2.331462 4.047933 20 O 4.916794 3.534874 3.652971 3.281617 4.656224 21 C 4.602567 4.604732 3.490806 2.712056 4.379107 22 H 4.567782 4.569687 3.102071 2.268190 3.795686 23 H 5.527119 5.529326 4.566416 3.717904 5.422219 16 17 18 19 20 16 C 0.000000 17 H 1.112809 0.000000 18 H 1.110272 1.770866 0.000000 19 O 3.653580 3.281957 4.656500 0.000000 20 O 3.122385 2.330720 4.047579 2.331546 0.000000 21 C 3.491079 2.712167 4.378936 1.457081 1.457086 22 H 3.102398 2.268794 3.795439 2.084197 2.084208 23 H 4.566628 3.717910 5.421949 2.083631 2.083626 21 22 23 21 C 0.000000 22 H 1.096686 0.000000 23 H 1.098427 1.862850 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): 1.7664726 0.9391838 0.8992600 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 372.7026872713 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000410 0.000000 0.000230 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538227953500E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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=4.13D-04 Max=6.01D-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=8.96D-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=2.84D-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 -0.001112203 -0.000017495 0.000356238 2 6 -0.002593903 -0.000029259 0.001182007 3 6 -0.002599649 0.000029972 0.001185473 4 6 -0.001114932 0.000017613 0.000358412 5 1 -0.000065277 0.000001176 0.000012810 6 1 -0.000065699 -0.000001150 0.000013100 7 6 0.002394707 0.000001894 -0.001166454 8 1 0.000206499 0.000000696 -0.000104899 9 6 0.002394752 -0.000002006 -0.001166784 10 1 0.000206277 -0.000000708 -0.000104779 11 1 -0.000340672 -0.000015017 0.000171006 12 1 -0.000339730 0.000015021 0.000170573 13 6 -0.001600385 0.000009228 0.000608183 14 1 -0.000134650 -0.000017834 -0.000071894 15 1 -0.000022088 0.000004132 0.000089596 16 6 -0.001597493 -0.000008611 0.000605792 17 1 -0.000134388 0.000018611 -0.000072133 18 1 -0.000021696 -0.000004728 0.000089182 19 8 0.002667526 0.000002376 -0.001149817 20 8 0.002663142 -0.000002651 -0.001145254 21 6 0.001132151 -0.000001028 0.000041448 22 1 -0.000034929 0.000000206 -0.000038279 23 1 0.000112640 -0.000000439 0.000136472 ------------------------------------------------------------------- Cartesian Forces: Max 0.002667526 RMS 0.000914443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003671811 at pt 47 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.18406 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.088401 -0.728730 -0.665651 2 6 0 -1.492413 -1.419987 0.318237 3 6 0 -1.489783 1.420274 0.322290 4 6 0 -2.086943 0.732938 -0.663634 5 1 0 -2.586813 -1.219479 -1.497959 6 1 0 -2.584175 1.226979 -1.494697 7 6 0 0.947184 -0.670674 -1.220878 8 1 0 0.459380 -1.446989 -1.768690 9 6 0 0.948029 0.673901 -1.218813 10 1 0 0.461280 1.452508 -1.764305 11 1 0 -1.461085 2.509032 0.329147 12 1 0 -1.465915 -2.508815 0.322072 13 6 0 -0.817154 0.769148 1.493655 14 1 0 0.231061 1.140573 1.537872 15 1 0 -1.303046 1.133120 2.423096 16 6 0 -0.818088 -0.773466 1.491171 17 1 0 0.229720 -1.146322 1.533285 18 1 0 -1.303615 -1.139827 2.419855 19 8 0 1.794453 1.165345 -0.208277 20 8 0 1.793060 -1.166273 -0.211915 21 6 0 2.421688 -0.001785 0.397958 22 1 0 2.193399 -0.003316 1.470675 23 1 0 3.486905 -0.002010 0.130061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.439793 2.840266 0.000000 4 C 1.461670 2.439800 1.342043 0.000000 5 H 1.087191 2.129902 3.388965 2.181261 0.000000 6 H 2.181262 3.388969 2.129906 1.087190 2.446462 7 C 3.086491 2.980265 3.562617 3.389185 3.587074 8 H 2.867713 2.857532 4.048782 3.529447 3.066651 9 C 3.390173 3.564078 2.979094 3.085898 4.019692 10 H 3.530681 4.050324 2.856845 2.867525 4.062182 11 H 3.444742 3.929159 1.089157 2.128808 4.302020 12 H 2.128800 1.089157 3.929162 3.444743 2.496259 13 C 2.919300 2.574858 1.499497 2.503512 4.004508 14 H 3.705363 3.318786 2.125365 3.222722 4.767235 15 H 3.691020 3.314309 2.128547 3.209757 4.749468 16 C 2.503514 1.499492 2.574870 2.919321 3.501744 17 H 3.222327 2.125317 3.318225 3.704727 4.138435 18 H 3.210178 2.128598 3.314899 3.691714 4.123373 19 O 4.344337 4.214813 3.336569 3.931865 5.152296 20 O 3.932310 3.337629 4.213390 4.343441 4.565088 21 C 4.690482 4.163873 4.162641 4.689835 5.492027 22 H 4.839827 4.113427 4.112326 4.839284 5.756932 23 H 5.678496 5.180702 5.179504 5.677841 6.404899 6 7 8 9 10 6 H 0.000000 7 C 4.018279 0.000000 8 H 4.060592 1.068043 0.000000 9 C 3.585871 1.344577 2.244843 0.000000 10 H 3.065672 2.244842 2.899501 1.068042 0.000000 11 H 2.496277 4.279353 4.872290 3.401134 3.032205 12 H 4.302013 3.403308 3.034059 4.281487 4.874333 13 C 3.501745 3.543256 4.145322 3.237657 3.565904 14 H 4.138780 3.377003 4.204873 2.886371 3.324857 15 H 4.123009 4.647123 5.228209 4.306010 4.555126 16 C 4.004529 3.237586 3.565424 3.543735 4.146066 17 H 4.766470 2.885552 3.323580 3.376866 4.204954 18 H 4.750297 4.305943 4.554823 4.647517 5.228981 19 O 4.564105 2.261457 3.322890 1.406817 2.069066 20 O 5.151056 1.406816 2.069071 2.261451 3.322885 21 C 5.490963 2.289586 3.260925 2.289579 3.260913 22 H 5.756064 3.040209 3.947720 3.040216 3.947752 23 H 6.403769 2.953358 3.854754 2.953338 3.854692 11 12 13 14 15 11 H 0.000000 12 H 5.017854 0.000000 13 C 2.190415 3.540980 0.000000 14 H 2.489388 4.204275 1.112954 0.000000 15 H 2.510523 4.207674 1.110148 1.771203 0.000000 16 C 3.540980 2.190413 1.542617 2.183218 2.176864 17 H 4.203615 2.489699 2.183241 2.286900 2.887385 18 H 4.208328 2.510212 2.176850 2.886754 2.272949 19 O 3.562702 4.940720 3.142297 2.343895 4.064438 20 O 4.938630 3.564896 3.669882 3.289853 4.670799 21 C 4.624377 4.626491 3.504994 2.720888 4.388945 22 H 4.579326 4.581200 3.108160 2.272392 3.797857 23 H 5.552257 5.554400 4.580283 3.726653 5.430484 16 17 18 19 20 16 C 0.000000 17 H 1.112967 0.000000 18 H 1.110140 1.771204 0.000000 19 O 3.670488 3.290172 4.671073 0.000000 20 O 3.142116 2.343108 4.064027 2.331621 0.000000 21 C 3.505247 2.720967 4.388746 1.457099 1.457103 22 H 3.108474 2.272976 3.797593 2.084179 2.084190 23 H 4.580473 3.726627 5.430181 2.083646 2.083642 21 22 23 21 C 0.000000 22 H 1.096740 0.000000 23 H 1.098388 1.862902 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): 1.7638057 0.9306438 0.8920724 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 372.1590428651 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 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) = -0.543610718643E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=9.43D-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 -0.001112755 -0.000012410 0.000357599 2 6 -0.002230159 -0.000018156 0.000973737 3 6 -0.002235034 0.000018782 0.000976639 4 6 -0.001115022 0.000012627 0.000359362 5 1 -0.000072535 0.000000943 0.000017335 6 1 -0.000072875 -0.000000911 0.000017566 7 6 0.002097281 0.000001026 -0.000959774 8 1 0.000180489 0.000000528 -0.000086280 9 6 0.002097405 -0.000001326 -0.000960154 10 1 0.000180347 -0.000000560 -0.000086224 11 1 -0.000280802 -0.000012552 0.000135955 12 1 -0.000280012 0.000012551 0.000135590 13 6 -0.001467815 0.000007461 0.000530639 14 1 -0.000124138 -0.000014578 -0.000049763 15 1 -0.000036945 0.000003407 0.000073446 16 6 -0.001465162 -0.000006851 0.000528561 17 1 -0.000123888 0.000015241 -0.000050007 18 1 -0.000036563 -0.000003892 0.000073103 19 8 0.002474987 0.000004185 -0.001042999 20 8 0.002471466 -0.000004461 -0.001039298 21 6 0.001074026 -0.000000862 0.000014086 22 1 -0.000024905 0.000000181 -0.000039058 23 1 0.000102607 -0.000000373 0.000119937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002474987 RMS 0.000816774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003412902 at pt 47 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.44172 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.095247 -0.728744 -0.663536 2 6 0 -1.505078 -1.420069 0.323684 3 6 0 -1.502475 1.420360 0.327754 4 6 0 -2.093802 0.732954 -0.661509 5 1 0 -2.592407 -1.219442 -1.496643 6 1 0 -2.589791 1.226945 -1.493366 7 6 0 0.959238 -0.670660 -1.226220 8 1 0 0.471529 -1.446915 -1.774223 9 6 0 0.960084 0.673886 -1.224158 10 1 0 0.473420 1.452430 -1.769834 11 1 0 -1.479640 2.509216 0.338011 12 1 0 -1.484420 -2.508993 0.330908 13 6 0 -0.825769 0.769149 1.496658 14 1 0 0.223113 1.139758 1.534813 15 1 0 -1.306453 1.133502 2.428522 16 6 0 -0.826688 -0.773464 1.494162 17 1 0 0.221790 -1.145465 1.530207 18 1 0 -1.306995 -1.140243 2.425259 19 8 0 1.805379 1.165391 -0.212845 20 8 0 1.803972 -1.166320 -0.216467 21 6 0 2.428105 -0.001790 0.397961 22 1 0 2.191772 -0.003305 1.468989 23 1 0 3.495236 -0.002036 0.137981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341952 0.000000 3 C 2.439811 2.840433 0.000000 4 C 1.461699 2.439818 1.341953 0.000000 5 H 1.087208 2.129819 3.388942 2.181262 0.000000 6 H 2.181263 3.388947 2.129823 1.087206 2.446390 7 C 3.106424 3.006105 3.584303 3.407358 3.603952 8 H 2.887514 2.882518 4.066480 3.545544 3.084882 9 C 3.408330 3.585733 3.004971 3.105847 4.034740 10 H 3.546754 4.067988 2.881851 2.887327 4.075883 11 H 3.444771 3.929393 1.089144 2.128695 4.301987 12 H 2.128689 1.089144 3.929395 3.444772 2.496101 13 C 2.919194 2.574879 1.499447 2.503378 4.004417 14 H 3.701193 3.317558 2.124472 3.218294 4.762636 15 H 3.694722 3.315195 2.129304 3.213822 4.753624 16 C 2.503378 1.499443 2.574890 2.919211 3.501653 17 H 3.217892 2.124424 3.316992 3.700547 4.133643 18 H 3.214238 2.129356 3.315784 3.695412 4.127938 19 O 4.359559 4.234571 3.361421 3.948660 5.164890 20 O 3.949083 3.362434 4.233164 4.358664 4.579282 21 C 4.702760 4.181741 4.180538 4.702124 5.502521 22 H 4.842774 4.121364 4.120279 4.842236 5.758675 23 H 5.694211 5.200812 5.199648 5.693571 6.419772 6 7 8 9 10 6 H 0.000000 7 C 4.033346 0.000000 8 H 4.074320 1.068054 0.000000 9 C 3.602771 1.344548 2.244783 0.000000 10 H 3.083916 2.244783 2.899349 1.068053 0.000000 11 H 2.496116 4.301925 4.890763 3.429440 3.061739 12 H 4.301982 3.431556 3.063547 4.304015 4.892762 13 C 3.501656 3.559967 4.158435 3.255946 3.581164 14 H 4.133993 3.382721 4.207411 2.893455 3.328830 15 H 4.127577 4.663207 5.242407 4.323252 4.571199 16 C 4.004434 3.255854 3.580677 3.560427 4.159154 17 H 4.761860 2.892604 3.327536 3.382549 4.207451 18 H 4.754447 4.323150 4.570869 4.663578 5.243152 19 O 4.578323 2.261409 3.322830 1.406718 2.068991 20 O 5.163656 1.406718 2.068996 2.261403 3.322826 21 C 5.501471 2.289743 3.261128 2.289736 3.261117 22 H 5.757813 3.037870 3.944828 3.037875 3.944854 23 H 6.418664 2.956246 3.858369 2.956229 3.858316 11 12 13 14 15 11 H 0.000000 12 H 5.018216 0.000000 13 C 2.190397 3.541046 0.000000 14 H 2.491408 4.204574 1.113086 0.000000 15 H 2.508549 4.207068 1.110036 1.771533 0.000000 16 C 3.541048 2.190396 1.542615 2.182694 2.177090 17 H 4.203913 2.491723 2.182717 2.285228 2.887246 18 H 4.207726 2.508239 2.177076 2.886613 2.273747 19 O 3.591748 4.961808 3.162649 2.357653 4.081830 20 O 4.959750 3.593871 3.687327 3.299105 4.686138 21 C 4.645343 4.647409 3.519827 2.730853 4.399886 22 H 4.590331 4.592177 3.114965 2.277399 3.801397 23 H 5.576360 5.578443 4.594760 3.736525 5.439876 16 17 18 19 20 16 C 0.000000 17 H 1.113100 0.000000 18 H 1.110028 1.771534 0.000000 19 O 3.687927 3.299399 4.686407 0.000000 20 O 3.162430 2.356821 4.081362 2.331714 0.000000 21 C 3.520059 2.730897 4.399658 1.457114 1.457118 22 H 3.115266 2.277961 3.801112 2.084158 2.084167 23 H 4.594928 3.736465 5.439539 2.083646 2.083643 21 22 23 21 C 0.000000 22 H 1.096794 0.000000 23 H 1.098344 1.862955 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): 1.7614891 0.9220589 0.8847386 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 371.6128367024 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 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) = -0.548382441725E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=8.61D-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 -0.001102922 -0.000008119 0.000351244 2 6 -0.001913784 -0.000011523 0.000795041 3 6 -0.001917889 0.000012092 0.000797456 4 6 -0.001104776 0.000008418 0.000352655 5 1 -0.000078166 0.000000738 0.000020662 6 1 -0.000078435 -0.000000703 0.000020842 7 6 0.001833727 0.000000362 -0.000781701 8 1 0.000157071 0.000000377 -0.000069867 9 6 0.001833924 -0.000000819 -0.000782127 10 1 0.000156985 -0.000000422 -0.000069852 11 1 -0.000230163 -0.000009695 0.000106697 12 1 -0.000229509 0.000009693 0.000106390 13 6 -0.001332565 0.000005861 0.000454160 14 1 -0.000113013 -0.000011676 -0.000033068 15 1 -0.000046445 0.000002734 0.000059711 16 6 -0.001330103 -0.000005262 0.000452317 17 1 -0.000112775 0.000012246 -0.000033322 18 1 -0.000046066 -0.000003134 0.000059426 19 8 0.002278937 0.000004558 -0.000931445 20 8 0.002276122 -0.000004853 -0.000928426 21 6 0.001020247 -0.000000719 -0.000010994 22 1 -0.000014077 0.000000159 -0.000038675 23 1 0.000093676 -0.000000313 0.000102878 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278937 RMS 0.000728355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003176434 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.69939 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.102852 -0.728753 -0.661188 2 6 0 -1.517348 -1.420125 0.328670 3 6 0 -1.514771 1.420419 0.332755 4 6 0 -2.101419 0.732965 -0.659153 5 1 0 -2.599091 -1.219408 -1.494891 6 1 0 -2.596494 1.226914 -1.491601 7 6 0 0.971124 -0.670651 -1.231101 8 1 0 0.483434 -1.446849 -1.779221 9 6 0 0.971971 0.673872 -1.229041 10 1 0 0.485319 1.452359 -1.774831 11 1 0 -1.496793 2.509323 0.345810 12 1 0 -1.501527 -2.509095 0.338681 13 6 0 -0.834551 0.769153 1.499530 14 1 0 0.214890 1.139001 1.532502 15 1 0 -1.310799 1.133829 2.433435 16 6 0 -0.835453 -0.773463 1.497022 17 1 0 0.213588 -1.144665 1.527875 18 1 0 -1.311310 -1.140603 2.430153 19 8 0 1.816690 1.165441 -0.217417 20 8 0 1.815270 -1.166372 -0.221025 21 6 0 2.434988 -0.001795 0.397796 22 1 0 2.190844 -0.003295 1.467124 23 1 0 3.503919 -0.002060 0.145523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341875 0.000000 3 C 2.439817 2.840548 0.000000 4 C 1.461721 2.439822 1.341876 0.000000 5 H 1.087224 2.129749 3.388912 2.181260 0.000000 6 H 2.181261 3.388916 2.129752 1.087223 2.446325 7 C 3.126900 3.031021 3.605259 3.426044 3.621761 8 H 2.907668 2.906380 4.083441 3.561966 3.103954 9 C 3.427003 3.606660 3.029922 3.126338 4.050638 10 H 3.563156 4.084918 2.905736 2.907486 4.090267 11 H 3.444778 3.929539 1.089131 2.128608 4.301939 12 H 2.128602 1.089131 3.929540 3.444778 2.495982 13 C 2.919077 2.574890 1.499403 2.503233 4.004314 14 H 3.697663 3.316472 2.123750 3.214577 4.758749 15 H 3.697737 3.315928 2.129928 3.217122 4.757012 16 C 2.503232 1.499399 2.574900 2.919090 3.501547 17 H 3.214168 2.123702 3.315900 3.697005 4.129632 18 H 3.217538 2.129979 3.316520 3.698424 4.131653 19 O 4.375810 4.254312 3.386197 3.966578 5.178664 20 O 3.966980 3.387167 4.252920 4.374916 4.594793 21 C 4.716133 4.199691 4.198514 4.715507 5.514236 22 H 4.846837 4.129670 4.128600 4.846303 5.761592 23 H 5.710932 5.220878 5.219746 5.710304 6.435808 6 7 8 9 10 6 H 0.000000 7 C 4.049260 0.000000 8 H 4.088727 1.068064 0.000000 9 C 3.620598 1.344525 2.244733 0.000000 10 H 3.103001 2.244732 2.899212 1.068063 0.000000 11 H 2.495996 4.323135 4.907989 3.455985 3.089185 12 H 4.301935 3.458047 3.090945 4.325185 4.909950 13 C 3.501550 3.576288 4.171085 3.273790 3.595868 14 H 4.129988 3.388839 4.210255 2.900972 3.333134 15 H 4.131293 4.678904 5.256010 4.340085 4.586612 16 C 4.004327 3.273675 3.595370 3.576728 4.171780 17 H 4.757960 2.900085 3.331818 3.388629 4.210254 18 H 4.757834 4.339946 4.586253 4.679251 5.256731 19 O 4.593856 2.261365 3.322780 1.406617 2.068915 20 O 5.177435 1.406618 2.068920 2.261360 3.322776 21 C 5.513199 2.289885 3.261311 2.289879 3.261302 22 H 5.760735 3.035375 3.941809 3.035377 3.941830 23 H 6.434717 2.959250 3.862044 2.959235 3.862000 11 12 13 14 15 11 H 0.000000 12 H 5.018425 0.000000 13 C 2.190395 3.541092 0.000000 14 H 2.493167 4.204747 1.113194 0.000000 15 H 2.506942 4.206574 1.109946 1.771845 0.000000 16 C 3.541094 2.190394 1.542618 2.182200 2.177288 17 H 4.204083 2.493485 2.182223 2.283671 2.887098 18 H 4.207238 2.506632 2.177274 2.886460 2.274434 19 O 3.619726 4.982170 3.183399 2.372484 4.099903 20 O 4.980141 3.621783 3.705147 3.309202 4.702063 21 C 4.665547 4.667569 3.535260 2.741863 4.411847 22 H 4.601007 4.602827 3.122617 2.283311 3.806351 23 H 5.599490 5.601519 4.609818 3.747458 5.450348 16 17 18 19 20 16 C 0.000000 17 H 1.113208 0.000000 18 H 1.109938 1.771845 0.000000 19 O 3.705741 3.309467 4.702323 0.000000 20 O 3.183143 2.371604 4.099379 2.331816 0.000000 21 C 3.535471 2.741869 4.411587 1.457128 1.457131 22 H 3.122904 2.283847 3.806044 2.084134 2.084143 23 H 4.609963 3.747361 5.449976 2.083633 2.083630 21 22 23 21 C 0.000000 22 H 1.096846 0.000000 23 H 1.098296 1.863007 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): 1.7595395 0.9134548 0.8772788 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 371.0656439357 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 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) = -0.552610322408E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=2.32D-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=8.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 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 -0.001082297 -0.000004692 0.000338452 2 6 -0.001641997 -0.000007759 0.000643686 3 6 -0.001645414 0.000008287 0.000645684 4 6 -0.001083786 0.000005058 0.000339555 5 1 -0.000082077 0.000000569 0.000022917 6 1 -0.000082280 -0.000000531 0.000023052 7 6 0.001600345 -0.000000144 -0.000628465 8 1 0.000136127 0.000000245 -0.000055516 9 6 0.001600565 -0.000000433 -0.000628902 10 1 0.000136081 -0.000000304 -0.000055531 11 1 -0.000188149 -0.000006954 0.000082748 12 1 -0.000187616 0.000006958 0.000082493 13 6 -0.001197266 0.000004514 0.000379706 14 1 -0.000101724 -0.000009172 -0.000021307 15 1 -0.000051238 0.000002114 0.000048038 16 6 -0.001194949 -0.000003930 0.000378045 17 1 -0.000101495 0.000009668 -0.000021578 18 1 -0.000050853 -0.000002448 0.000047800 19 8 0.002083411 0.000004074 -0.000819102 20 8 0.002081155 -0.000004401 -0.000816606 21 6 0.000970443 -0.000000595 -0.000033781 22 1 -0.000002979 0.000000138 -0.000037153 23 1 0.000085992 -0.000000259 0.000085765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002083411 RMS 0.000648465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002979365 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.95706 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111221 -0.728759 -0.658633 2 6 0 -1.529250 -1.420163 0.333196 3 6 0 -1.526697 1.420462 0.337295 4 6 0 -2.109798 0.732974 -0.656591 5 1 0 -2.606899 -1.219377 -1.492712 6 1 0 -2.604318 1.226886 -1.489411 7 6 0 0.982825 -0.670645 -1.235495 8 1 0 0.495056 -1.446792 -1.783637 9 6 0 0.983674 0.673861 -1.233439 10 1 0 0.496937 1.452296 -1.779249 11 1 0 -1.512643 2.509383 0.352595 12 1 0 -1.517333 -2.509149 0.345443 13 6 0 -0.843412 0.769157 1.502207 14 1 0 0.206494 1.138305 1.530765 15 1 0 -1.315889 1.134101 2.437838 16 6 0 -0.844296 -0.773463 1.499687 17 1 0 0.205216 -1.143927 1.526111 18 1 0 -1.316364 -1.140906 2.434537 19 8 0 1.828325 1.165492 -0.221926 20 8 0 1.826893 -1.166424 -0.225520 21 6 0 2.442385 -0.001799 0.397442 22 1 0 2.190834 -0.003285 1.465101 23 1 0 3.512966 -0.002083 0.152489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341810 0.000000 3 C 2.439814 2.840629 0.000000 4 C 1.461736 2.439819 1.341810 0.000000 5 H 1.087239 2.129690 3.388880 2.181257 0.000000 6 H 2.181258 3.388884 2.129693 1.087239 2.446267 7 C 3.147898 3.055011 3.625479 3.445227 3.640519 8 H 2.928119 2.929080 4.099632 3.578670 3.123856 9 C 3.446175 3.626854 3.053945 3.147351 4.067405 10 H 3.579842 4.101083 2.928459 2.927943 4.105330 11 H 3.444771 3.929630 1.089120 2.128539 4.301884 12 H 2.128534 1.089119 3.929630 3.444771 2.495893 13 C 2.918959 2.574896 1.499365 2.503088 4.004210 14 H 3.694752 3.315530 2.123189 3.211545 4.755549 15 H 3.700127 3.316521 2.130428 3.219734 4.759705 16 C 2.503086 1.499362 2.574904 2.918969 3.501436 17 H 3.211129 2.123141 3.314950 3.694081 4.126375 18 H 3.220150 2.130479 3.317118 3.700816 4.134601 19 O 4.393054 4.274001 3.410852 3.985576 5.193621 20 O 3.985960 3.411781 4.272623 4.392160 4.611625 21 C 4.730654 4.217792 4.216640 4.730036 5.527245 22 H 4.852240 4.138573 4.137517 4.851710 5.765915 23 H 5.728652 5.240950 5.239846 5.728035 6.453002 6 7 8 9 10 6 H 0.000000 7 C 4.066041 0.000000 8 H 4.103808 1.068075 0.000000 9 C 3.639374 1.344508 2.244691 0.000000 10 H 3.122915 2.244690 2.899092 1.068074 0.000000 11 H 2.495904 4.343036 4.923989 3.480839 3.114579 12 H 4.301881 3.482851 3.116295 4.345050 4.925915 13 C 3.501440 3.592100 4.183145 3.291061 3.609871 14 H 4.126738 3.395170 4.213224 2.908700 3.337535 15 H 4.134240 4.694099 5.268908 4.356385 4.601241 16 C 4.004220 3.290921 3.609357 3.592520 4.183818 17 H 4.754746 2.907772 3.336191 3.394918 4.213180 18 H 4.760529 4.356208 4.600848 4.694423 5.269607 19 O 4.610706 2.261325 3.322737 1.406518 2.068842 20 O 5.192397 1.406520 2.068847 2.261320 3.322733 21 C 5.526218 2.290011 3.261473 2.290006 3.261464 22 H 5.765062 3.032799 3.938741 3.032801 3.938758 23 H 6.451927 2.962277 3.865689 2.962265 3.865651 11 12 13 14 15 11 H 0.000000 12 H 5.018539 0.000000 13 C 2.190403 3.541124 0.000000 14 H 2.494668 4.204817 1.113277 0.000000 15 H 2.505664 4.206182 1.109876 1.772131 0.000000 16 C 3.541128 2.190402 1.542623 2.181738 2.177459 17 H 4.204147 2.494991 2.181761 2.282237 2.886940 18 H 4.206854 2.505352 2.177445 2.886296 2.275010 19 O 3.646667 5.001831 3.204355 2.388095 4.118423 20 O 4.999828 3.648665 3.723177 3.319941 4.718366 21 C 4.685114 4.687096 3.551244 2.753809 4.424716 22 H 4.611606 4.613403 3.131245 2.290229 3.812739 23 H 5.621765 5.623745 4.625427 3.759373 5.461829 16 17 18 19 20 16 C 0.000000 17 H 1.113291 0.000000 18 H 1.109868 1.772132 0.000000 19 O 3.723762 3.320170 4.718616 0.000000 20 O 3.204062 2.387165 4.117842 2.331919 0.000000 21 C 3.551434 2.753775 4.424422 1.457139 1.457142 22 H 3.131515 2.290735 3.812405 2.084109 2.084117 23 H 4.625549 3.759236 5.461418 2.083610 2.083608 21 22 23 21 C 0.000000 22 H 1.096893 0.000000 23 H 1.098247 1.863058 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): 1.7579761 0.9048578 0.8697141 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 370.5192046527 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000475 0.000000 0.000224 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556354872531E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=5.83D-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 -0.001051407 -0.000002163 0.000320670 2 6 -0.001411128 -0.000005679 0.000517014 3 6 -0.001413932 0.000006183 0.000518649 4 6 -0.001052566 0.000002577 0.000321506 5 1 -0.000084286 0.000000435 0.000024251 6 1 -0.000084432 -0.000000395 0.000024348 7 6 0.001393743 -0.000000532 -0.000496701 8 1 0.000117471 0.000000139 -0.000043034 9 6 0.001393983 -0.000000140 -0.000497143 10 1 0.000117449 -0.000000208 -0.000043066 11 1 -0.000153944 -0.000004643 0.000063525 12 1 -0.000153518 0.000004655 0.000063316 13 6 -0.001064451 0.000003461 0.000308249 14 1 -0.000090616 -0.000007085 -0.000013833 15 1 -0.000052095 0.000001571 0.000038125 16 6 -0.001062241 -0.000002897 0.000306720 17 1 -0.000090396 0.000007525 -0.000014129 18 1 -0.000051696 -0.000001858 0.000037925 19 8 0.001892141 0.000003201 -0.000709395 20 8 0.001890330 -0.000003567 -0.000707299 21 6 0.000924111 -0.000000486 -0.000054158 22 1 0.000007890 0.000000118 -0.000034602 23 1 0.000079589 -0.000000211 0.000069063 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892141 RMS 0.000576472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002807727 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.21473 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.120346 -0.728763 -0.655900 2 6 0 -1.540828 -1.420192 0.337270 3 6 0 -1.538297 1.420494 0.341383 4 6 0 -2.118932 0.732981 -0.653852 5 1 0 -2.615845 -1.219349 -1.490124 6 1 0 -2.613277 1.226863 -1.486814 7 6 0 0.994321 -0.670641 -1.239374 8 1 0 0.506353 -1.446744 -1.787425 9 6 0 0.995172 0.673851 -1.237322 10 1 0 0.508232 1.452240 -1.783040 11 1 0 -1.527332 2.509415 0.358441 12 1 0 -1.531983 -2.509175 0.351268 13 6 0 -0.852261 0.769163 1.504620 14 1 0 0.198031 1.137672 1.529385 15 1 0 -1.321498 1.134322 2.441735 16 6 0 -0.853127 -0.773464 1.502087 17 1 0 0.196779 -1.143251 1.524699 18 1 0 -1.321931 -1.141157 2.438418 19 8 0 1.840223 1.165539 -0.226303 20 8 0 1.838781 -1.166474 -0.229885 21 6 0 2.450343 -0.001803 0.396875 22 1 0 2.191963 -0.003276 1.462944 23 1 0 3.522397 -0.002104 0.158681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341753 0.000000 3 C 2.439807 2.840690 0.000000 4 C 1.461746 2.439812 1.341753 0.000000 5 H 1.087255 2.129640 3.388849 2.181253 0.000000 6 H 2.181254 3.388853 2.129643 1.087254 2.446215 7 C 3.169380 3.078086 3.644968 3.464872 3.660226 8 H 2.948795 2.950590 4.115030 3.595596 3.144554 9 C 3.465809 3.646321 3.077053 3.168845 4.085041 10 H 3.596754 4.116458 2.949994 2.948625 4.121049 11 H 3.444757 3.929687 1.089110 2.128484 4.301829 12 H 2.128480 1.089109 3.929687 3.444757 2.495823 13 C 2.918847 2.574899 1.499333 2.502951 4.004110 14 H 3.692413 3.314730 2.122775 3.209145 4.752986 15 H 3.701971 3.316990 2.130817 3.221744 4.761787 16 C 2.502948 1.499330 2.574907 2.918854 3.501331 17 H 3.208719 2.122725 3.314139 3.691727 4.123809 18 H 3.222163 2.130868 3.317594 3.702666 4.136879 19 O 4.411240 4.293615 3.435356 4.005598 5.209749 20 O 4.005966 3.436247 4.292250 4.410348 4.629762 21 C 4.746367 4.236133 4.235004 4.745756 5.541610 22 H 4.859201 4.148316 4.147272 4.858674 5.771868 23 H 5.747358 5.261095 5.260018 5.746751 6.471341 6 7 8 9 10 6 H 0.000000 7 C 4.083688 0.000000 8 H 4.119543 1.068086 0.000000 9 C 3.659095 1.344494 2.244657 0.000000 10 H 3.143623 2.244655 2.898988 1.068085 0.000000 11 H 2.495833 4.361709 4.938807 3.504109 3.138006 12 H 4.301828 3.506075 3.139678 4.363690 4.940704 13 C 3.501335 3.607272 4.194477 3.307619 3.623016 14 H 4.124180 3.401485 4.216099 2.916373 3.341756 15 H 4.136515 4.708660 5.280979 4.372009 4.614945 16 C 4.004118 3.307453 3.622483 3.607672 4.195130 17 H 4.752164 2.915396 3.340375 3.401185 4.216007 18 H 4.762619 4.371792 4.614515 4.708959 5.281658 19 O 4.628857 2.261288 3.322700 1.406424 2.068774 20 O 5.208527 1.406425 2.068779 2.261284 3.322697 21 C 5.540591 2.290121 3.261612 2.290116 3.261604 22 H 5.771018 3.030222 3.935706 3.030223 3.935719 23 H 6.470279 2.965243 3.869216 2.965233 3.869184 11 12 13 14 15 11 H 0.000000 12 H 5.018598 0.000000 13 C 2.190417 3.541150 0.000000 14 H 2.495930 4.204807 1.113340 0.000000 15 H 2.504669 4.205880 1.109824 1.772389 0.000000 16 C 3.541154 2.190417 1.542629 2.181310 2.177603 17 H 4.204128 2.496258 2.181334 2.280928 2.886774 18 H 4.206563 2.504354 2.177588 2.886120 2.275482 19 O 3.672650 5.020846 3.225319 2.404166 4.137135 20 O 5.018865 3.674593 3.741244 3.331093 4.734827 21 C 4.704210 4.706157 3.567728 2.766567 4.438358 22 H 4.622412 4.624190 3.140971 2.298248 3.820546 23 H 5.643349 5.645286 4.641556 3.772179 5.474224 16 17 18 19 20 16 C 0.000000 17 H 1.113354 0.000000 18 H 1.109816 1.772390 0.000000 19 O 3.741818 3.331281 4.735062 0.000000 20 O 3.224989 2.403180 4.136494 2.332017 0.000000 21 C 3.567894 2.766486 4.438026 1.457150 1.457153 22 H 3.141225 2.298721 3.820180 2.084084 2.084092 23 H 4.641654 3.771997 5.473770 2.083581 2.083580 21 22 23 21 C 0.000000 22 H 1.096935 0.000000 23 H 1.098197 1.863105 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568206 0.8962937 0.8620663 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 369.9753810099 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 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) = -0.559670503011E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-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=4.34D-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 -0.001011607 -0.000000486 0.000299391 2 6 -0.001216770 -0.000004467 0.000412062 3 6 -0.001219028 0.000004955 0.000413380 4 6 -0.001012471 0.000000931 0.000299995 5 1 -0.000084921 0.000000339 0.000024841 6 1 -0.000085016 -0.000000298 0.000024904 7 6 0.001210883 -0.000000836 -0.000383465 8 1 0.000100899 0.000000063 -0.000032211 9 6 0.001211113 0.000000093 -0.000383893 10 1 0.000100897 -0.000000141 -0.000032256 11 1 -0.000126565 -0.000002894 0.000048369 12 1 -0.000126234 0.000002914 0.000048204 13 6 -0.000936400 0.000002695 0.000240682 14 1 -0.000079940 -0.000005406 -0.000009901 15 1 -0.000049854 0.000001101 0.000029726 16 6 -0.000934269 -0.000002155 0.000239241 17 1 -0.000079728 0.000005805 -0.000010223 18 1 -0.000049436 -0.000001356 0.000029554 19 8 0.001708397 0.000002270 -0.000605111 20 8 0.001706929 -0.000002664 -0.000603323 21 6 0.000880653 -0.000000393 -0.000071956 22 1 0.000018090 0.000000100 -0.000031217 23 1 0.000074379 -0.000000170 0.000053209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708397 RMS 0.000511816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002625645 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.47240 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.130209 -0.728764 -0.653022 2 6 0 -1.552135 -1.420214 0.340909 3 6 0 -1.549623 1.420521 0.345033 4 6 0 -2.128802 0.732987 -0.650969 5 1 0 -2.625929 -1.219324 -1.487151 6 1 0 -2.623369 1.226843 -1.483835 7 6 0 1.005586 -0.670640 -1.242706 8 1 0 0.517278 -1.446705 -1.790530 9 6 0 1.006439 0.673843 -1.240658 10 1 0 0.519157 1.452190 -1.786151 11 1 0 -1.541036 2.509434 0.363438 12 1 0 -1.545654 -2.509188 0.356247 13 6 0 -0.861007 0.769169 1.506698 14 1 0 0.189608 1.137100 1.528121 15 1 0 -1.327377 1.134495 2.445134 16 6 0 -0.861852 -0.773464 1.504150 17 1 0 0.188386 -1.142636 1.523396 18 1 0 -1.327761 -1.141362 2.441801 19 8 0 1.852329 1.165581 -0.230488 20 8 0 1.850876 -1.166519 -0.234057 21 6 0 2.458910 -0.001807 0.396072 22 1 0 2.194438 -0.003267 1.460683 23 1 0 3.532238 -0.002123 0.163911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341704 0.000000 3 C 2.439799 2.840739 0.000000 4 C 1.461752 2.439803 1.341705 0.000000 5 H 1.087271 2.129599 3.388822 2.181250 0.000000 6 H 2.181251 3.388826 2.129601 1.087270 2.446170 7 C 3.191287 3.100263 3.663736 3.484925 3.680856 8 H 2.969605 2.970893 4.129613 3.612672 3.165990 9 C 3.485854 3.665069 3.099258 3.190763 4.103527 10 H 3.613818 4.131022 2.970320 2.969441 4.137385 11 H 3.444741 3.929728 1.089102 2.128440 4.301779 12 H 2.128436 1.089101 3.929727 3.444741 2.495769 13 C 2.918744 2.574902 1.499306 2.502826 4.004021 14 H 3.690580 3.314060 2.122487 3.207299 4.750983 15 H 3.703355 3.317351 2.131110 3.223250 4.763356 16 C 2.502822 1.499302 2.574909 2.918749 3.501234 17 H 3.206862 2.122437 3.313456 3.689875 4.121849 18 H 3.223676 2.131162 3.317967 3.704062 4.138597 19 O 4.430314 4.313143 3.459696 4.026579 5.227022 20 O 4.026934 3.460554 4.311789 4.429422 4.649174 21 C 4.763305 4.254809 4.253700 4.762700 5.557379 22 H 4.867921 4.159139 4.158106 4.867396 5.779658 23 H 5.767034 5.281397 5.280344 5.766436 6.490809 6 7 8 9 10 6 H 0.000000 7 C 4.102182 0.000000 8 H 4.135890 1.068098 0.000000 9 C 3.679735 1.344484 2.244629 0.000000 10 H 3.165067 2.244628 2.898899 1.068097 0.000000 11 H 2.495777 4.379252 4.952501 3.525925 3.159571 12 H 4.301778 3.527851 3.161204 4.381206 4.954375 13 C 3.501239 3.621662 4.204935 3.323312 3.635137 14 H 4.122229 3.407525 4.218633 2.923689 3.345487 15 H 4.138227 4.722435 5.292089 4.386795 4.627569 16 C 4.004026 3.323118 3.634580 3.622041 4.205568 17 H 4.750140 2.922656 3.344060 3.407169 4.218487 18 H 4.764201 4.386534 4.627097 4.722707 5.292749 19 O 4.648279 2.261253 3.322669 1.406335 2.068714 20 O 5.225801 1.406337 2.068718 2.261250 3.322666 21 C 5.556364 2.290214 3.261732 2.290209 3.261724 22 H 5.778808 3.027716 3.932781 3.027715 3.932791 23 H 6.489755 2.968073 3.872550 2.968064 3.872521 11 12 13 14 15 11 H 0.000000 12 H 5.018629 0.000000 13 C 2.190434 3.541172 0.000000 14 H 2.496981 4.204740 1.113384 0.000000 15 H 2.503909 4.205653 1.109787 1.772615 0.000000 16 C 3.541177 2.190434 1.542636 2.180917 2.177722 17 H 4.204047 2.497317 2.180941 2.279741 2.886601 18 H 4.206351 2.503589 2.177707 2.885933 2.275860 19 O 3.697784 5.039293 3.246097 2.420363 4.155773 20 O 5.037330 3.699680 3.759179 3.342416 4.751214 21 C 4.723024 4.724942 3.584653 2.779996 4.452618 22 H 4.633721 4.635483 3.151907 2.307451 3.829730 23 H 5.664435 5.666335 4.658172 3.785772 5.487416 16 17 18 19 20 16 C 0.000000 17 H 1.113398 0.000000 18 H 1.109779 1.772616 0.000000 19 O 3.759740 3.342556 4.751430 0.000000 20 O 3.245728 2.419316 4.155067 2.332104 0.000000 21 C 3.584794 2.779862 4.452243 1.457159 1.457163 22 H 3.152142 2.307887 3.829326 2.084060 2.084067 23 H 4.658243 3.785540 5.486915 2.083550 2.083548 21 22 23 21 C 0.000000 22 H 1.096970 0.000000 23 H 1.098149 1.863149 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): 1.7560978 0.8877879 0.8543574 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 369.4361453470 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 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) = -0.562606257557E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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 -0.000964868 0.000000452 0.000276048 2 6 -0.001054049 -0.000003603 0.000325744 3 6 -0.001055823 0.000004082 0.000326778 4 6 -0.000965453 0.000000010 0.000276453 5 1 -0.000084201 0.000000284 0.000024876 6 1 -0.000084248 -0.000000242 0.000024906 7 6 0.001049043 -0.000001067 -0.000286178 8 1 0.000086207 0.000000020 -0.000022841 9 6 0.001049265 0.000000273 -0.000286592 10 1 0.000086214 -0.000000103 -0.000022892 11 1 -0.000104932 -0.000001693 0.000036597 12 1 -0.000104686 0.000001719 0.000036472 13 6 -0.000815034 0.000002187 0.000177777 14 1 -0.000069869 -0.000004103 -0.000008720 15 1 -0.000045363 0.000000708 0.000022619 16 6 -0.000812953 -0.000001671 0.000176387 17 1 -0.000069665 0.000004475 -0.000009072 18 1 -0.000044922 -0.000000942 0.000022467 19 8 0.001534858 0.000001471 -0.000508362 20 8 0.001533654 -0.000001890 -0.000506801 21 6 0.000839390 -0.000000314 -0.000086986 22 1 0.000027265 0.000000083 -0.000027263 23 1 0.000070170 -0.000000135 0.000038583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534858 RMS 0.000454000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002397073 at pt 47 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.73007 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140783 -0.728763 -0.650032 2 6 0 -1.563226 -1.420232 0.344129 3 6 0 -1.560733 1.420545 0.348264 4 6 0 -2.139381 0.732991 -0.647976 5 1 0 -2.637136 -1.219301 -1.483818 6 1 0 -2.634580 1.226826 -1.480500 7 6 0 1.016585 -0.670641 -1.245450 8 1 0 0.527776 -1.446674 -1.792896 9 6 0 1.017441 0.673834 -1.243407 10 1 0 0.529656 1.452147 -1.788523 11 1 0 -1.553941 2.509446 0.367683 12 1 0 -1.558531 -2.509194 0.360477 13 6 0 -0.869554 0.769176 1.508366 14 1 0 0.181332 1.136586 1.526722 15 1 0 -1.333271 1.134627 2.448039 16 6 0 -0.870376 -0.773465 1.505803 17 1 0 0.180143 -1.142075 1.521948 18 1 0 -1.333595 -1.141527 2.444692 19 8 0 1.864587 1.165617 -0.234424 20 8 0 1.863125 -1.166558 -0.237981 21 6 0 2.468128 -0.001810 0.395016 22 1 0 2.198444 -0.003259 1.458347 23 1 0 3.542513 -0.002140 0.168015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341662 0.000000 3 C 2.439791 2.840781 0.000000 4 C 1.461756 2.439794 1.341663 0.000000 5 H 1.087287 2.129565 3.388799 2.181246 0.000000 6 H 2.181247 3.388803 2.129566 1.087286 2.446130 7 C 3.213545 3.121550 3.681786 3.505322 3.702368 8 H 2.990441 2.989961 4.143353 3.629808 3.188087 9 C 3.506244 3.683101 3.120572 3.213030 4.122826 10 H 3.630946 4.144747 2.989411 2.990283 4.154281 11 H 3.444724 3.929759 1.089095 2.128402 4.301734 12 H 2.128399 1.089094 3.929758 3.444724 2.495724 13 C 2.918652 2.574905 1.499282 2.502715 4.003942 14 H 3.689174 3.313507 2.122307 3.205918 4.749455 15 H 3.704368 3.317623 2.131325 3.224350 4.764509 16 C 2.502710 1.499279 2.574911 2.918655 3.501150 17 H 3.205468 2.122255 3.312885 3.688446 4.120395 18 H 3.224786 2.131378 3.318255 3.705092 4.139863 19 O 4.450212 4.332579 3.483867 4.048450 5.245410 20 O 4.048794 3.484694 4.331234 4.449319 4.669823 21 C 4.781490 4.273913 4.272821 4.780890 5.574588 22 H 4.878576 4.171266 4.170241 4.878051 5.789467 23 H 5.787662 5.301941 5.300909 5.787070 6.511382 6 7 8 9 10 6 H 0.000000 7 C 4.121484 0.000000 8 H 4.152792 1.068110 0.000000 9 C 3.701252 1.344477 2.244608 0.000000 10 H 3.187167 2.244606 2.898825 1.068109 0.000000 11 H 2.495732 4.395765 4.965131 3.546419 3.179383 12 H 4.301735 3.548310 3.180981 4.397698 4.966986 13 C 3.501155 3.635120 4.214363 3.337978 3.646055 14 H 4.120788 3.413012 4.220559 2.930330 3.348396 15 H 4.139484 4.735259 5.302089 4.400563 4.638941 16 C 4.003946 3.337752 3.645470 3.635476 4.214976 17 H 4.748584 2.929229 3.346912 3.412593 4.220352 18 H 4.765375 4.400254 4.638423 4.735503 5.302732 19 O 4.668935 2.261221 3.322644 1.406255 2.068662 20 O 5.244186 1.406257 2.068667 2.261218 3.322640 21 C 5.573575 2.290293 3.261833 2.290288 3.261826 22 H 5.788614 3.025344 3.930033 3.025343 3.930041 23 H 6.510332 2.970705 3.875627 2.970697 3.875603 11 12 13 14 15 11 H 0.000000 12 H 5.018647 0.000000 13 C 2.190453 3.541193 0.000000 14 H 2.497857 4.204636 1.113414 0.000000 15 H 2.503339 4.205483 1.109763 1.772810 0.000000 16 C 3.541197 2.190453 1.542643 2.180555 2.177819 17 H 4.203924 2.498203 2.180580 2.278667 2.886423 18 H 4.206201 2.503010 2.177803 2.885737 2.276157 19 O 3.722196 5.057260 3.266498 2.436355 4.174071 20 O 5.055311 3.724051 3.776815 3.353666 4.767296 21 C 4.741750 4.743643 3.601957 2.793947 4.467330 22 H 4.645818 4.647568 3.164138 2.317900 3.840219 23 H 5.685224 5.687092 4.675233 3.800041 5.501274 16 17 18 19 20 16 C 0.000000 17 H 1.113429 0.000000 18 H 1.109754 1.772811 0.000000 19 O 3.777360 3.353750 4.767489 0.000000 20 O 3.266089 2.435237 4.173294 2.332178 0.000000 21 C 3.602070 2.793754 4.466904 1.457169 1.457172 22 H 3.164352 2.318294 3.839770 2.084036 2.084042 23 H 4.675276 3.799753 5.500717 2.083518 2.083517 21 22 23 21 C 0.000000 22 H 1.096998 0.000000 23 H 1.098104 1.863191 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): 1.7558348 0.8793664 0.8466102 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 368.9036019840 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 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) = -0.565206576670E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-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=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-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=8.35D-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 -0.000913462 0.000000793 0.000251960 2 6 -0.000917970 -0.000002799 0.000255030 3 6 -0.000919304 0.000003267 0.000255814 4 6 -0.000913794 -0.000000328 0.000252180 5 1 -0.000082393 0.000000269 0.000024537 6 1 -0.000082397 -0.000000227 0.000024539 7 6 0.000905882 -0.000001243 -0.000202641 8 1 0.000073197 0.000000012 -0.000014724 9 6 0.000906086 0.000000416 -0.000203038 10 1 0.000073212 -0.000000100 -0.000014781 11 1 -0.000087957 -0.000000946 0.000027548 12 1 -0.000087786 0.000000980 0.000027460 13 6 -0.000701843 0.000001890 0.000120123 14 1 -0.000060528 -0.000003127 -0.000009513 15 1 -0.000039414 0.000000385 0.000016599 16 6 -0.000699787 -0.000001407 0.000118757 17 1 -0.000060333 0.000003484 -0.000009897 18 1 -0.000038946 -0.000000606 0.000016462 19 8 0.001373530 0.000000877 -0.000420575 20 8 0.001372523 -0.000001309 -0.000419192 21 6 0.000799645 -0.000000242 -0.000099080 22 1 0.000035159 0.000000068 -0.000023056 23 1 0.000066682 -0.000000105 0.000025489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373530 RMS 0.000402576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002112431 at pt 47 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 7.98773 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152037 -0.728761 -0.646964 2 6 0 -1.574154 -1.420248 0.346947 3 6 0 -1.571674 1.420566 0.351090 4 6 0 -2.150638 0.732995 -0.644905 5 1 0 -2.649448 -1.219280 -1.480151 6 1 0 -2.646889 1.226811 -1.476835 7 6 0 1.027276 -0.670643 -1.247562 8 1 0 0.537779 -1.446650 -1.794456 9 6 0 1.028134 0.673826 -1.245524 10 1 0 0.539661 1.452110 -1.790091 11 1 0 -1.566224 2.509455 0.371265 12 1 0 -1.570794 -2.509197 0.364048 13 6 0 -0.877811 0.769182 1.509554 14 1 0 0.173308 1.136125 1.524939 15 1 0 -1.338929 1.134724 2.450453 16 6 0 -0.878606 -0.773465 1.506974 17 1 0 0.172155 -1.141564 1.520106 18 1 0 -1.339182 -1.141661 2.447092 19 8 0 1.876949 1.165645 -0.238063 20 8 0 1.875478 -1.166590 -0.241607 21 6 0 2.478029 -0.001813 0.393694 22 1 0 2.204128 -0.003251 1.455969 23 1 0 3.553242 -0.002154 0.170855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341626 0.000000 3 C 2.439783 2.840818 0.000000 4 C 1.461758 2.439786 1.341626 0.000000 5 H 1.087303 2.129538 3.388780 2.181244 0.000000 6 H 2.181244 3.388784 2.129539 1.087302 2.446095 7 C 3.236067 3.141943 3.699106 3.525980 3.724701 8 H 3.011182 3.007751 4.156211 3.646904 3.210748 9 C 3.526899 3.700407 3.140988 3.235559 4.142888 10 H 3.648037 4.157593 3.007223 3.011027 4.171667 11 H 3.444708 3.929786 1.089089 2.128369 4.301695 12 H 2.128366 1.089089 3.929785 3.444708 2.495686 13 C 2.918571 2.574909 1.499262 2.502618 4.003876 14 H 3.688115 3.313054 2.122214 3.204913 4.748310 15 H 3.705093 3.317823 2.131479 3.225136 4.765338 16 C 2.502613 1.499259 2.574915 2.918573 3.501078 17 H 3.204445 2.122160 3.312409 3.687359 4.119348 18 H 3.225586 2.131533 3.318477 3.705839 4.140780 19 O 4.470872 4.351918 3.507861 4.071138 5.264876 20 O 4.071473 3.508661 4.350578 4.469976 4.691666 21 C 4.800931 4.293522 4.292444 4.800332 5.593259 22 H 4.891306 4.184881 4.183862 4.890779 5.801442 23 H 5.809217 5.322799 5.321784 5.808628 6.533038 6 7 8 9 10 6 H 0.000000 7 C 4.141544 0.000000 8 H 4.170179 1.068123 0.000000 9 C 3.723586 1.344471 2.244592 0.000000 10 H 3.209827 2.244590 2.898764 1.068122 0.000000 11 H 2.495693 4.411334 4.976740 3.565703 3.197529 12 H 4.301696 3.567567 3.199098 4.413252 4.978583 13 C 3.501083 3.647485 4.222593 3.351444 3.655582 14 H 4.119755 3.417665 4.221605 2.935969 3.350147 15 H 4.140390 4.746956 5.310817 4.413124 4.648876 16 C 4.003878 3.351183 3.654965 3.647816 4.223186 17 H 4.747406 2.934789 3.348594 3.417170 4.221328 18 H 4.766232 4.412760 4.648305 4.747168 5.311443 19 O 4.690779 2.261192 3.322622 1.406183 2.068621 20 O 5.263645 1.406185 2.068626 2.261189 3.322619 21 C 5.592243 2.290358 3.261920 2.290353 3.261913 22 H 5.800583 3.023157 3.927517 3.023154 3.927523 23 H 6.531988 2.973095 3.878406 2.973088 3.878385 11 12 13 14 15 11 H 0.000000 12 H 5.018660 0.000000 13 C 2.190471 3.541212 0.000000 14 H 2.498594 4.204513 1.113433 0.000000 15 H 2.502913 4.205355 1.109748 1.772975 0.000000 16 C 3.541217 2.190472 1.542650 2.180225 2.177897 17 H 4.203777 2.498952 2.180250 2.277694 2.886245 18 H 4.206098 2.502573 2.177881 2.885533 2.276388 19 O 3.746004 5.074833 3.286342 2.451823 4.191771 20 O 5.072892 3.747826 3.793993 3.364604 4.782849 21 C 4.760562 4.762438 3.619563 2.808265 4.482314 22 H 4.658951 4.660697 3.177715 2.329627 3.851914 23 H 5.705899 5.707743 4.692686 3.814862 5.515650 16 17 18 19 20 16 C 0.000000 17 H 1.113449 0.000000 18 H 1.109739 1.772976 0.000000 19 O 3.794520 3.364623 4.783013 0.000000 20 O 3.285889 2.450626 4.190915 2.332238 0.000000 21 C 3.619646 2.808004 4.481830 1.457179 1.457182 22 H 3.177905 2.329975 3.851409 2.084013 2.084019 23 H 4.692698 3.814509 5.515029 2.083490 2.083489 21 22 23 21 C 0.000000 22 H 1.097020 0.000000 23 H 1.098062 1.863230 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): 1.7560612 0.8710566 0.8388488 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 368.3800265291 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000455 0.000000 0.000149 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567511963628E-01 A.U. after 9 cycles NFock= 8 Conv=0.93D-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=4.15D-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 -0.000859680 0.000000678 0.000228255 2 6 -0.000803775 -0.000001901 0.000197128 3 6 -0.000804713 0.000002358 0.000197681 4 6 -0.000859768 -0.000000219 0.000228313 5 1 -0.000079784 0.000000296 0.000024001 6 1 -0.000079745 -0.000000255 0.000023971 7 6 0.000779396 -0.000001368 -0.000131004 8 1 0.000061707 0.000000043 -0.000007691 9 6 0.000779590 0.000000522 -0.000131383 10 1 0.000061722 -0.000000133 -0.000007747 11 1 -0.000074618 -0.000000536 0.000020617 12 1 -0.000074514 0.000000573 0.000020564 13 6 -0.000597865 0.000001769 0.000068108 14 1 -0.000052013 -0.000002427 -0.000011571 15 1 -0.000032695 0.000000120 0.000011471 16 6 -0.000595814 -0.000001324 0.000066738 17 1 -0.000051828 0.000002778 -0.000011992 18 1 -0.000032193 -0.000000336 0.000011338 19 8 0.001225716 0.000000464 -0.000342555 20 8 0.001224858 -0.000000894 -0.000341293 21 6 0.000760798 -0.000000186 -0.000108155 22 1 0.000041620 0.000000055 -0.000018928 23 1 0.000063598 -0.000000078 0.000014135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225716 RMS 0.000357126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001813124 at pt 47 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.24539 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163937 -0.728758 -0.643845 2 6 0 -1.584955 -1.420261 0.349372 3 6 0 -1.582485 1.420586 0.353522 4 6 0 -2.162537 0.732998 -0.641787 5 1 0 -2.662841 -1.219261 -1.476169 6 1 0 -2.660271 1.226800 -1.472859 7 6 0 1.037607 -0.670647 -1.248995 8 1 0 0.547212 -1.446632 -1.795142 9 6 0 1.038468 0.673818 -1.246962 10 1 0 0.549097 1.452076 -1.790786 11 1 0 -1.578032 2.509464 0.374260 12 1 0 -1.582590 -2.509199 0.367037 13 6 0 -0.885685 0.769189 1.510193 14 1 0 0.165636 1.135710 1.522545 15 1 0 -1.344117 1.134793 2.452370 16 6 0 -0.886451 -0.773465 1.507592 17 1 0 0.164524 -1.141094 1.517639 18 1 0 -1.344285 -1.141771 2.448997 19 8 0 1.889367 1.165666 -0.241364 20 8 0 1.887889 -1.166615 -0.244895 21 6 0 2.488626 -0.001815 0.392104 22 1 0 2.211590 -0.003243 1.453581 23 1 0 3.564435 -0.002167 0.172339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341595 0.000000 3 C 2.439776 2.840851 0.000000 4 C 1.461758 2.439779 1.341595 0.000000 5 H 1.087319 2.129516 3.388766 2.181241 0.000000 6 H 2.181242 3.388770 2.129517 1.087318 2.446065 7 C 3.258752 3.161412 3.715670 3.546808 3.747786 8 H 3.031692 3.024198 4.168130 3.663845 3.233865 9 C 3.547727 3.716961 3.160476 3.258248 4.163649 10 H 3.664978 4.169505 3.023688 3.031539 4.189459 11 H 3.444692 3.929810 1.089085 2.128340 4.301662 12 H 2.128337 1.089084 3.929809 3.444693 2.495654 13 C 2.918502 2.574913 1.499245 2.502535 4.003820 14 H 3.687329 3.312686 2.122192 3.204201 4.747468 15 H 3.705600 3.317966 2.131586 3.225687 4.765923 16 C 2.502529 1.499242 2.574918 2.918503 3.501018 17 H 3.203712 2.122135 3.312011 3.686537 4.118615 18 H 3.226156 2.131643 3.318648 3.706378 4.141439 19 O 4.492228 4.371144 3.531662 4.094566 5.285378 20 O 4.094896 3.532440 4.369807 4.491326 4.714652 21 C 4.821616 4.313685 4.312617 4.821017 5.613397 22 H 4.906201 4.200115 4.199099 4.905671 5.815687 23 H 5.831667 5.344020 5.343018 5.831079 6.555750 6 7 8 9 10 6 H 0.000000 7 C 4.162298 0.000000 8 H 4.187965 1.068137 0.000000 9 C 3.746664 1.344467 2.244581 0.000000 10 H 3.232935 2.244579 2.898712 1.068136 0.000000 11 H 2.495660 4.426018 4.987351 3.583857 3.214058 12 H 4.301663 3.585703 3.215606 4.427927 4.989187 13 C 3.501023 3.658592 4.229456 3.363535 3.663522 14 H 4.119041 3.421213 4.221509 2.940298 3.350417 15 H 4.141032 4.757344 5.318104 4.424282 4.657177 16 C 4.003822 3.363234 3.662867 3.658895 4.230027 17 H 4.746522 2.939023 3.348779 3.420629 4.221149 18 H 4.766854 4.423857 4.656545 4.757519 5.318712 19 O 4.713760 2.261164 3.322606 1.406119 2.068590 20 O 5.284136 1.406122 2.068595 2.261161 3.322602 21 C 5.612372 2.290415 3.261998 2.290410 3.261991 22 H 5.814817 3.021189 3.925268 3.021186 3.925272 23 H 6.554693 2.975217 3.880863 2.975211 3.880844 11 12 13 14 15 11 H 0.000000 12 H 5.018671 0.000000 13 C 2.190490 3.541231 0.000000 14 H 2.499227 4.204385 1.113447 0.000000 15 H 2.502594 4.205254 1.109740 1.773112 0.000000 16 C 3.541236 2.190491 1.542657 2.179921 2.177960 17 H 4.203617 2.499601 2.179948 2.276809 2.886067 18 H 4.206030 2.502240 2.177943 2.885323 2.276566 19 O 3.769303 5.092080 3.305459 2.466480 4.208631 20 O 5.090140 3.771102 3.810562 3.375011 4.797664 21 C 4.779597 4.781465 3.637381 2.822790 4.497387 22 H 4.673315 4.675061 3.192643 2.342627 3.864681 23 H 5.726607 5.728437 4.710457 3.830099 5.530380 16 17 18 19 20 16 C 0.000000 17 H 1.113464 0.000000 18 H 1.109731 1.773114 0.000000 19 O 3.811069 3.374954 4.797792 0.000000 20 O 3.304957 2.465190 4.207685 2.332284 0.000000 21 C 3.637431 2.822452 4.496834 1.457190 1.457194 22 H 3.192807 2.342922 3.864110 2.083990 2.083996 23 H 4.710434 3.829671 5.529683 2.083467 2.083467 21 22 23 21 C 0.000000 22 H 1.097035 0.000000 23 H 1.098026 1.863269 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): 1.7568076 0.8628878 0.8311001 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 367.8678912848 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 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) = -0.569559456695E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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=7.41D-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=7.33D-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 -0.000805500 0.000000234 0.000205829 2 6 -0.000707302 -0.000000844 0.000149630 3 6 -0.000707873 0.000001286 0.000149968 4 6 -0.000805367 0.000000208 0.000205735 5 1 -0.000076616 0.000000364 0.000023406 6 1 -0.000076547 -0.000000322 0.000023352 7 6 0.000667939 -0.000001448 -0.000069750 8 1 0.000051606 0.000000116 -0.000001597 9 6 0.000668134 0.000000607 -0.000070125 10 1 0.000051627 -0.000000208 -0.000001658 11 1 -0.000064042 -0.000000352 0.000015299 12 1 -0.000064001 0.000000394 0.000015281 13 6 -0.000503700 0.000001797 0.000021909 14 1 -0.000044394 -0.000001947 -0.000014314 15 1 -0.000025746 -0.000000105 0.000007050 16 6 -0.000501640 -0.000001406 0.000020527 17 1 -0.000044230 0.000002295 -0.000014772 18 1 -0.000025208 -0.000000103 0.000006913 19 8 0.001091994 0.000000140 -0.000274503 20 8 0.001091250 -0.000000566 -0.000273338 21 6 0.000722407 -0.000000128 -0.000114279 22 1 0.000046603 0.000000044 -0.000015197 23 1 0.000060608 -0.000000056 0.000004632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091994 RMS 0.000317233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001614523 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.50304 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.176442 -0.728754 -0.640701 2 6 0 -1.595647 -1.420272 0.351412 3 6 0 -1.593184 1.420604 0.355566 4 6 0 -2.175038 0.733002 -0.638645 5 1 0 -2.677282 -1.219244 -1.471890 6 1 0 -2.674694 1.226790 -1.468592 7 6 0 1.047521 -0.670652 -1.249701 8 1 0 0.555994 -1.446619 -1.794884 9 6 0 1.048385 0.673810 -1.247674 10 1 0 0.557882 1.452045 -1.790540 11 1 0 -1.589476 2.509473 0.376728 12 1 0 -1.594032 -2.509201 0.369504 13 6 0 -0.893088 0.769196 1.510219 14 1 0 0.158409 1.135336 1.519343 15 1 0 -1.348628 1.134838 2.453780 16 6 0 -0.893821 -0.773465 1.507596 17 1 0 0.157345 -1.140659 1.514348 18 1 0 -1.348694 -1.141863 2.450395 19 8 0 1.901799 1.165680 -0.244297 20 8 0 1.900311 -1.166635 -0.247814 21 6 0 2.499912 -0.001817 0.390251 22 1 0 2.220870 -0.003236 1.451213 23 1 0 3.576083 -0.002176 0.172417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341569 0.000000 3 C 2.439770 2.840881 0.000000 4 C 1.461758 2.439773 1.341569 0.000000 5 H 1.087334 2.129501 3.388755 2.181240 0.000000 6 H 2.181241 3.388760 2.129502 1.087334 2.446037 7 C 3.281493 3.179910 3.731428 3.567705 3.771535 8 H 3.051831 3.039217 4.179039 3.680512 3.257314 9 C 3.568629 3.732715 3.178988 3.280987 4.185035 10 H 3.681649 4.180413 3.038723 3.051678 4.207566 11 H 3.444678 3.929832 1.089081 2.128313 4.301632 12 H 2.128311 1.089080 3.929830 3.444679 2.495627 13 C 2.918443 2.574917 1.499231 2.502464 4.003775 14 H 3.686754 3.312387 2.122224 3.203711 4.746859 15 H 3.705950 3.318066 2.131659 3.226068 4.766330 16 C 2.502458 1.499227 2.574922 2.918443 3.500970 17 H 3.203196 2.122165 3.311676 3.685918 4.118119 18 H 3.226561 2.131719 3.318783 3.706768 4.141914 19 O 4.514207 4.390233 3.555239 4.118655 5.306866 20 O 4.118983 3.555999 4.388893 4.513296 4.738722 21 C 4.843510 4.334413 4.333350 4.842907 5.634983 22 H 4.923295 4.217032 4.216014 4.922759 5.832246 23 H 5.854965 5.365615 5.364622 5.854375 6.579481 6 7 8 9 10 6 H 0.000000 7 C 4.183669 0.000000 8 H 4.206058 1.068152 0.000000 9 C 3.770399 1.344464 2.244573 0.000000 10 H 3.256369 2.244571 2.898668 1.068151 0.000000 11 H 2.495632 4.439845 4.996960 3.600924 3.228986 12 H 4.301634 3.602761 3.230521 4.441756 4.998799 13 C 3.500975 3.668281 4.234783 3.374077 3.669688 14 H 4.118567 3.423407 4.220032 2.943034 3.348912 15 H 4.141486 4.766245 5.323782 4.433845 4.663652 16 C 4.003776 3.373732 3.668989 3.668553 4.235332 17 H 4.745860 2.941647 3.347170 3.422721 4.219576 18 H 4.767310 4.433350 4.662950 4.766379 5.324370 19 O 4.737818 2.261138 3.322593 1.406065 2.068571 20 O 5.305606 1.406068 2.068576 2.261136 3.322590 21 C 5.633944 2.290464 3.262068 2.290459 3.262061 22 H 5.831361 3.019458 3.923304 3.019454 3.923306 23 H 6.578410 2.977063 3.882992 2.977058 3.882975 11 12 13 14 15 11 H 0.000000 12 H 5.018682 0.000000 13 C 2.190508 3.541248 0.000000 14 H 2.499785 4.204263 1.113458 0.000000 15 H 2.502353 4.205169 1.109737 1.773227 0.000000 16 C 3.541254 2.190509 1.542663 2.179643 2.178011 17 H 4.203454 2.500179 2.179672 2.276000 2.885892 18 H 4.205987 2.501981 2.177993 2.885109 2.276704 19 O 3.792156 5.109045 3.323690 2.480071 4.224434 20 O 5.107097 3.793942 3.826382 3.384691 4.811548 21 C 4.798944 4.800811 3.655303 2.837358 4.512361 22 H 4.689026 4.690781 3.208873 2.356848 3.878359 23 H 5.747445 5.749270 4.728448 3.845600 5.545286 16 17 18 19 20 16 C 0.000000 17 H 1.113475 0.000000 18 H 1.109728 1.773228 0.000000 19 O 3.826866 3.384546 4.811634 0.000000 20 O 3.323135 2.478673 4.223385 2.332318 0.000000 21 C 3.655315 2.836931 4.511726 1.457203 1.457206 22 H 3.209008 2.357086 3.877709 2.083968 2.083974 23 H 4.728386 3.845086 5.544501 2.083451 2.083451 21 22 23 21 C 0.000000 22 H 1.097045 0.000000 23 H 1.097996 1.863309 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): 1.7581031 0.8548918 0.8233937 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 367.3698385938 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 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) = -0.571382874187E-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=3.98D-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=7.13D-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 -0.000752523 -0.000000474 0.000185364 2 6 -0.000625044 0.000000407 0.000110504 3 6 -0.000625283 0.000000020 0.000110632 4 6 -0.000752170 0.000000891 0.000185139 5 1 -0.000073123 0.000000477 0.000022888 6 1 -0.000073017 -0.000000434 0.000022797 7 6 0.000570172 -0.000001492 -0.000017695 8 1 0.000042789 0.000000238 0.000003671 9 6 0.000570356 0.000000661 -0.000018053 10 1 0.000042811 -0.000000329 0.000003609 11 1 -0.000055508 -0.000000315 0.000011177 12 1 -0.000055522 0.000000356 0.000011192 13 6 -0.000419561 0.000001965 -0.000018453 14 1 -0.000037735 -0.000001646 -0.000017269 15 1 -0.000018980 -0.000000311 0.000003169 16 6 -0.000417484 -0.000001632 -0.000019876 17 1 -0.000037595 0.000002000 -0.000017765 18 1 -0.000018399 0.000000103 0.000003017 19 8 0.000972376 -0.000000184 -0.000216211 20 8 0.000971709 -0.000000214 -0.000215108 21 6 0.000684118 -0.000000084 -0.000117594 22 1 0.000050171 0.000000038 -0.000012098 23 1 0.000057442 -0.000000041 -0.000003037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972376 RMS 0.000282470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001687814 at pt 96 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 8.76068 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189508 -0.728750 -0.637550 2 6 0 -1.606232 -1.420282 0.353066 3 6 0 -1.603769 1.420621 0.357222 4 6 0 -2.188096 0.733005 -0.635499 5 1 0 -2.692736 -1.219227 -1.467323 6 1 0 -2.690120 1.226782 -1.464043 7 6 0 1.056957 -0.670658 -1.249641 8 1 0 0.564043 -1.446610 -1.793625 9 6 0 1.057825 0.673801 -1.247621 10 1 0 0.565936 1.452016 -1.789293 11 1 0 -1.600623 2.509482 0.378710 12 1 0 -1.605188 -2.509202 0.371492 13 6 0 -0.899941 0.769202 1.509582 14 1 0 0.151712 1.134998 1.515179 15 1 0 -1.352291 1.134865 2.454668 16 6 0 -0.900637 -0.773464 1.506933 17 1 0 0.150700 -1.140253 1.510075 18 1 0 -1.352236 -1.141944 2.451271 19 8 0 1.914197 1.165689 -0.246840 20 8 0 1.912700 -1.166649 -0.250344 21 6 0 2.511853 -0.001818 0.388150 22 1 0 2.231942 -0.003229 1.448889 23 1 0 3.588155 -0.002184 0.171094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341547 0.000000 3 C 2.439766 2.840907 0.000000 4 C 1.461757 2.439769 1.341547 0.000000 5 H 1.087350 2.129491 3.388748 2.181239 0.000000 6 H 2.181240 3.388753 2.129492 1.087349 2.446012 7 C 3.304175 3.197371 3.746321 3.588567 3.795855 8 H 3.071462 3.052715 4.188862 3.696789 3.280974 9 C 3.589500 3.747610 3.196458 3.303665 4.206963 10 H 3.697936 4.190240 3.052234 3.071304 4.225891 11 H 3.444665 3.929851 1.089078 2.128289 4.301607 12 H 2.128287 1.089077 3.929850 3.444666 2.495604 13 C 2.918394 2.574920 1.499218 2.502404 4.003740 14 H 3.686341 3.312148 2.122301 3.203391 4.746428 15 H 3.706185 3.318130 2.131708 3.226328 4.766609 16 C 2.502398 1.499215 2.574925 2.918392 3.500932 17 H 3.202843 2.122238 3.311391 3.685452 4.117799 18 H 3.226851 2.131772 3.318893 3.707053 4.142257 19 O 4.536733 4.409144 3.578542 4.143317 5.329281 20 O 4.143646 3.579290 4.407795 4.535809 4.763806 21 C 4.866548 4.355674 4.354611 4.865937 5.657970 22 H 4.942553 4.235616 4.234592 4.942009 5.851103 23 H 5.879047 5.387557 5.386566 5.878450 6.604181 6 7 8 9 10 6 H 0.000000 7 C 4.205571 0.000000 8 H 4.224360 1.068169 0.000000 9 C 3.794695 1.344461 2.244568 0.000000 10 H 3.280002 2.244565 2.898630 1.068168 0.000000 11 H 2.495609 4.452814 5.005545 3.616908 3.242291 12 H 4.301609 3.618748 3.243825 4.454736 5.007397 13 C 3.500938 3.676406 4.238425 3.382915 3.673909 14 H 4.118276 3.424046 4.216978 2.943944 3.345388 15 H 4.141803 4.773500 5.327696 4.441642 4.668124 16 C 4.003739 3.382520 3.673158 3.676644 4.238950 17 H 4.745365 2.942424 3.343523 3.423238 4.216410 18 H 4.767649 4.441067 4.667343 4.773586 5.328264 19 O 4.762882 2.261115 3.322584 1.406019 2.068562 20 O 5.327995 1.406022 2.068568 2.261112 3.322581 21 C 5.656907 2.290509 3.262136 2.290503 3.262129 22 H 5.850196 3.017966 3.921624 3.017961 3.921625 23 H 6.603087 2.978642 3.884809 2.978637 3.884794 11 12 13 14 15 11 H 0.000000 12 H 5.018692 0.000000 13 C 2.190525 3.541265 0.000000 14 H 2.500290 4.204155 1.113468 0.000000 15 H 2.502168 4.205093 1.109738 1.773320 0.000000 16 C 3.541271 2.190527 1.542669 2.179388 2.178053 17 H 4.203295 2.500708 2.179419 2.275257 2.885724 18 H 4.205962 2.501772 2.178033 2.884890 2.276811 19 O 3.814584 5.125742 3.340897 2.492390 4.238990 20 O 5.123777 3.816369 3.841329 3.393483 4.824336 21 C 4.818628 4.820507 3.673203 2.851809 4.527047 22 H 4.706119 4.707893 3.226302 2.372195 3.892760 23 H 5.768448 5.770279 4.746535 3.861203 5.560180 16 17 18 19 20 16 C 0.000000 17 H 1.113487 0.000000 18 H 1.109728 1.773322 0.000000 19 O 3.841786 3.393235 4.824372 0.000000 20 O 3.340281 2.490867 4.237823 2.332341 0.000000 21 C 3.673173 2.851280 4.526317 1.457216 1.457220 22 H 3.226404 2.372369 3.892015 2.083946 2.083951 23 H 4.746429 3.860592 5.559292 2.083443 2.083443 21 22 23 21 C 0.000000 22 H 1.097051 0.000000 23 H 1.097970 1.863351 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): 1.7599727 0.8471018 0.8157619 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 366.8885827568 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 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) = -0.573012869529E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.36D-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=4.01D-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 -0.000701802 -0.000001386 0.000167285 2 6 -0.000554317 0.000001861 0.000078188 3 6 -0.000554249 -0.000001458 0.000078109 4 6 -0.000701230 0.000001771 0.000166926 5 1 -0.000069442 0.000000634 0.000022518 6 1 -0.000069308 -0.000000589 0.000022393 7 6 0.000484979 -0.000001501 0.000026106 8 1 0.000035186 0.000000409 0.000008191 9 6 0.000485158 0.000000695 0.000025758 10 1 0.000035208 -0.000000498 0.000008129 11 1 -0.000048485 -0.000000367 0.000007945 12 1 -0.000048554 0.000000410 0.000007995 13 6 -0.000345352 0.000002256 -0.000053127 14 1 -0.000032054 -0.000001478 -0.000020115 15 1 -0.000012661 -0.000000513 -0.000000299 16 6 -0.000343242 -0.000001999 -0.000054604 17 1 -0.000031949 0.000001842 -0.000020651 18 1 -0.000012031 0.000000307 -0.000000479 19 8 0.000866255 -0.000000607 -0.000167062 20 8 0.000865637 0.000000247 -0.000166004 21 6 0.000645869 -0.000000041 -0.000118444 22 1 0.000052449 0.000000032 -0.000009793 23 1 0.000053936 -0.000000027 -0.000008964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866255 RMS 0.000252382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002206133 at pt 13 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.01832 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.203083 -0.728746 -0.634405 2 6 0 -1.616691 -1.420290 0.354337 3 6 0 -1.614223 1.420636 0.358490 4 6 0 -2.201657 0.733009 -0.632362 5 1 0 -2.709153 -1.219211 -1.462475 6 1 0 -2.706495 1.226775 -1.459221 7 6 0 1.065863 -0.670664 -1.248790 8 1 0 0.571294 -1.446603 -1.791325 9 6 0 1.066734 0.673792 -1.246776 10 1 0 0.573193 1.451988 -1.787007 11 1 0 -1.611502 2.509490 0.380234 12 1 0 -1.616091 -2.509203 0.373029 13 6 0 -0.906175 0.769208 1.508243 14 1 0 0.145614 1.134693 1.509946 15 1 0 -1.354976 1.134875 2.455021 16 6 0 -0.906828 -0.773463 1.505564 17 1 0 0.144661 -1.139873 1.504712 18 1 0 -1.354777 -1.142016 2.451613 19 8 0 1.926516 1.165694 -0.248985 20 8 0 1.925011 -1.166658 -0.252473 21 6 0 2.524389 -0.001818 0.385827 22 1 0 2.244718 -0.003222 1.446633 23 1 0 3.600600 -0.002189 0.168420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341529 0.000000 3 C 2.439763 2.840930 0.000000 4 C 1.461757 2.439765 1.341528 0.000000 5 H 1.087365 2.129487 3.388743 2.181239 0.000000 6 H 2.181240 3.388748 2.129487 1.087365 2.445990 7 C 3.326688 3.213728 3.760285 3.609289 3.820643 8 H 3.090462 3.064611 4.197530 3.712569 3.304722 9 C 3.610238 3.761583 3.212816 3.326168 4.229339 10 H 3.713732 4.198920 3.064136 3.090296 4.244340 11 H 3.444653 3.929869 1.089075 2.128267 4.301584 12 H 2.128265 1.089074 3.929867 3.444654 2.495584 13 C 2.918352 2.574924 1.499207 2.502354 4.003712 14 H 3.686058 3.311961 2.122414 3.203204 4.746140 15 H 3.706336 3.318167 2.131739 3.226500 4.766791 16 C 2.502347 1.499204 2.574929 2.918350 3.500903 17 H 3.202616 2.122347 3.311148 3.685103 4.117615 18 H 3.227061 2.131807 3.318985 3.707267 4.142509 19 O 4.559719 4.427824 3.601507 4.168454 5.352547 20 O 4.168789 3.602249 4.426459 4.558776 4.789817 21 C 4.890633 4.377397 4.376327 4.890010 5.682274 22 H 4.963874 4.255781 4.254745 4.963316 5.872170 23 H 5.903825 5.409778 5.408783 5.903216 6.629777 6 7 8 9 10 6 H 0.000000 7 C 4.227912 0.000000 8 H 4.242776 1.068187 0.000000 9 C 3.819448 1.344458 2.244564 0.000000 10 H 3.303713 2.244561 2.898595 1.068186 0.000000 11 H 2.495588 4.464906 5.013078 3.631790 3.253942 12 H 4.301587 3.633648 3.255489 4.466853 5.014954 13 C 3.500909 3.682851 4.240270 3.389927 3.676056 14 H 4.118126 3.422981 4.212207 2.942858 3.339671 15 H 4.142022 4.778980 5.329728 4.447536 4.670460 16 C 4.003711 3.389474 3.675247 3.683051 4.240768 17 H 4.744999 2.941180 3.337658 3.422029 4.211508 18 H 4.767907 4.446870 4.669588 4.779012 5.330275 19 O 4.788862 2.261094 3.322579 1.405980 2.068565 20 O 5.351225 1.405984 2.068570 2.261091 3.322577 21 C 5.681179 2.290551 3.262204 2.290546 3.262197 22 H 5.871234 3.016701 3.920213 3.016695 3.920212 23 H 6.628651 2.979972 3.886338 2.979968 3.886325 11 12 13 14 15 11 H 0.000000 12 H 5.018701 0.000000 13 C 2.190542 3.541282 0.000000 14 H 2.500755 4.204065 1.113481 0.000000 15 H 2.502023 4.205018 1.109740 1.773396 0.000000 16 C 3.541288 2.190544 1.542674 2.179154 2.178087 17 H 4.203143 2.501204 2.179188 2.274572 2.885563 18 H 4.205951 2.501599 2.178066 2.884669 2.276894 19 O 3.836571 5.142162 3.356961 2.503280 4.252151 20 O 5.140166 3.838370 3.855296 3.401263 4.835896 21 C 4.838626 4.840529 3.690944 2.865986 4.541268 22 H 4.724549 4.726354 3.244776 2.388534 3.907673 23 H 5.789595 5.791447 4.764577 3.876741 5.574871 16 17 18 19 20 16 C 0.000000 17 H 1.113501 0.000000 18 H 1.109730 1.773398 0.000000 19 O 3.855724 3.400897 4.835870 0.000000 20 O 3.356278 2.501612 4.250846 2.332355 0.000000 21 C 3.690867 2.865341 4.540425 1.457231 1.457235 22 H 3.244840 2.388637 3.906815 2.083923 2.083928 23 H 4.764422 3.876018 5.573862 2.083443 2.083444 21 22 23 21 C 0.000000 22 H 1.097054 0.000000 23 H 1.097950 1.863396 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): 1.7624335 0.8395501 0.8082381 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 366.4267216713 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 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) = -0.574476857327E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-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=1.73D-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=6.77D-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 -0.000653906 -0.000002472 0.000151770 2 6 -0.000493106 0.000003520 0.000051494 3 6 -0.000492738 -0.000003146 0.000051205 4 6 -0.000653126 0.000002817 0.000151285 5 1 -0.000065677 0.000000834 0.000022347 6 1 -0.000065514 -0.000000785 0.000022181 7 6 0.000411404 -0.000001485 0.000062367 8 1 0.000028733 0.000000628 0.000012018 9 6 0.000411585 0.000000719 0.000062027 10 1 0.000028755 -0.000000714 0.000011955 11 1 -0.000042598 -0.000000479 0.000005386 12 1 -0.000042717 0.000000522 0.000005469 13 6 -0.000280733 0.000002657 -0.000082342 14 1 -0.000027344 -0.000001409 -0.000022639 15 1 -0.000006952 -0.000000723 -0.000003446 16 6 -0.000278581 -0.000002495 -0.000083879 17 1 -0.000027286 0.000001789 -0.000023215 18 1 -0.000006267 0.000000522 -0.000003667 19 8 0.000772649 -0.000001181 -0.000126228 20 8 0.000772062 0.000000873 -0.000125199 21 6 0.000607724 -0.000000004 -0.000117242 22 1 0.000053609 0.000000028 -0.000008322 23 1 0.000050024 -0.000000017 -0.000013325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772649 RMS 0.000226481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003037884 at pt 13 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.27595 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217108 -0.728742 -0.631271 2 6 0 -1.626998 -1.420296 0.355228 3 6 0 -1.624517 1.420650 0.359375 4 6 0 -2.215662 0.733013 -0.629241 5 1 0 -2.726468 -1.219196 -1.457349 6 1 0 -2.723755 1.226769 -1.454130 7 6 0 1.074197 -0.670671 -1.247141 8 1 0 0.577705 -1.446597 -1.787975 9 6 0 1.075072 0.673782 -1.245135 10 1 0 0.579610 1.451960 -1.783672 11 1 0 -1.622117 2.509498 0.381320 12 1 0 -1.626746 -2.509204 0.374139 13 6 0 -0.911738 0.769214 1.506184 14 1 0 0.140163 1.134418 1.503589 15 1 0 -1.356596 1.134871 2.454830 16 6 0 -0.912343 -0.773463 1.503470 17 1 0 0.139276 -1.139515 1.498199 18 1 0 -1.356229 -1.142084 2.451410 19 8 0 1.938711 1.165695 -0.250730 20 8 0 1.937195 -1.166664 -0.254202 21 6 0 2.537437 -0.001818 0.383313 22 1 0 2.259053 -0.003214 1.444460 23 1 0 3.613345 -0.002192 0.164491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341514 0.000000 3 C 2.439760 2.840950 0.000000 4 C 1.461757 2.439763 1.341514 0.000000 5 H 1.087381 2.129487 3.388742 2.181240 0.000000 6 H 2.181240 3.388747 2.129487 1.087380 2.445969 7 C 3.348934 3.228928 3.773271 3.629780 3.845793 8 H 3.108740 3.074854 4.204997 3.727770 3.328451 9 C 3.630751 3.774587 3.228009 3.348397 4.252071 10 H 3.728958 4.206408 3.074380 3.108560 4.262830 11 H 3.444642 3.929884 1.089072 2.128246 4.301565 12 H 2.128244 1.089072 3.929882 3.444642 2.495567 13 C 2.918318 2.574927 1.499198 2.502313 4.003692 14 H 3.685881 3.311820 2.122557 3.203123 4.745969 15 H 3.706421 3.318180 2.131756 3.226604 4.766899 16 C 2.502306 1.499194 2.574932 2.918315 3.500882 17 H 3.202488 2.122485 3.310941 3.684847 4.117536 18 H 3.227211 2.131829 3.319065 3.707428 4.142692 19 O 4.583070 4.446213 3.624061 4.193959 5.376572 20 O 4.194305 3.624805 4.444824 4.582101 4.816646 21 C 4.915639 4.399476 4.398392 4.914997 5.707780 22 H 4.987090 4.277375 4.276319 4.986515 5.895297 23 H 5.929190 5.432181 5.431174 5.928563 6.656177 6 7 8 9 10 6 H 0.000000 7 C 4.250595 0.000000 8 H 4.261218 1.068207 0.000000 9 C 3.844549 1.344454 2.244561 0.000000 10 H 3.327391 2.244558 2.898561 1.068206 0.000000 11 H 2.495572 4.476100 5.019537 3.645550 3.263921 12 H 4.301568 3.647443 3.265498 4.478087 5.021451 13 C 3.500889 3.687548 4.240253 3.395038 3.676060 14 H 4.118089 3.420129 4.205648 2.939681 3.331671 15 H 4.142166 4.782607 5.329812 4.451444 4.670583 16 C 4.003690 3.394520 3.675182 3.687705 4.240724 17 H 4.744733 2.937820 3.329484 3.419012 4.204797 18 H 4.768106 4.450672 4.669606 4.782577 5.330334 19 O 4.815650 2.261074 3.322578 1.405949 2.068577 20 O 5.375203 1.405953 2.068583 2.261072 3.322575 21 C 5.706642 2.290594 3.262274 2.290588 3.262266 22 H 5.894324 3.015642 3.919046 3.015635 3.919043 23 H 6.655006 2.981081 3.887613 2.981077 3.887601 11 12 13 14 15 11 H 0.000000 12 H 5.018709 0.000000 13 C 2.190559 3.541297 0.000000 14 H 2.501192 4.203998 1.113497 0.000000 15 H 2.501908 4.204941 1.109744 1.773457 0.000000 16 C 3.541304 2.190561 1.542679 2.178940 2.178115 17 H 4.203001 2.501678 2.178977 2.273939 2.885413 18 H 4.205951 2.501449 2.178092 2.884444 2.276958 19 O 3.858081 5.158277 3.371795 2.512645 4.263807 20 O 5.156235 3.859909 3.868204 3.407951 4.846130 21 C 4.858869 4.860811 3.708388 2.879752 4.554859 22 H 4.744203 4.746051 3.264103 2.405700 3.922882 23 H 5.810823 5.812711 4.782425 3.892050 5.589175 16 17 18 19 20 16 C 0.000000 17 H 1.113519 0.000000 18 H 1.109733 1.773458 0.000000 19 O 3.868599 3.407449 4.846033 0.000000 20 O 3.371036 2.510808 4.262345 2.332362 0.000000 21 C 3.708257 2.878976 4.553885 1.457248 1.457251 22 H 3.264126 2.405726 3.921892 2.083899 2.083905 23 H 4.782215 3.891199 5.588025 2.083451 2.083452 21 22 23 21 C 0.000000 22 H 1.097056 0.000000 23 H 1.097934 1.863446 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): 1.7654913 0.8322653 0.8008547 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 365.9864864643 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 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) = -0.575798890808E-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=1.21D-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=1.72D-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=7.46D-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 -0.000609028 -0.000003710 0.000138809 2 6 -0.000439897 0.000005368 0.000029539 3 6 -0.000439253 -0.000005028 0.000029026 4 6 -0.000608036 0.000004008 0.000138196 5 1 -0.000061877 0.000001073 0.000022381 6 1 -0.000061692 -0.000001017 0.000022171 7 6 0.000348558 -0.000001441 0.000091646 8 1 0.000023365 0.000000888 0.000015184 9 6 0.000348740 0.000000732 0.000091318 10 1 0.000023387 -0.000000969 0.000015121 11 1 -0.000037587 -0.000000631 0.000003346 12 1 -0.000037755 0.000000674 0.000003467 13 6 -0.000225205 0.000003146 -0.000106367 14 1 -0.000023557 -0.000001409 -0.000024711 15 1 -0.000001938 -0.000000945 -0.000006319 16 6 -0.000223013 -0.000003100 -0.000107979 17 1 -0.000023562 0.000001806 -0.000025328 18 1 -0.000001193 0.000000751 -0.000006596 19 8 0.000690334 -0.000001912 -0.000092762 20 8 0.000689766 0.000001666 -0.000091753 21 6 0.000569861 0.000000030 -0.000114424 22 1 0.000053837 0.000000027 -0.000007629 23 1 0.000045744 -0.000000008 -0.000016336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690334 RMS 0.000204250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004184666 at pt 17 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.53358 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231518 -0.728738 -0.628151 2 6 0 -1.637121 -1.420301 0.355750 3 6 0 -1.634619 1.420662 0.359886 4 6 0 -2.230045 0.733017 -0.626136 5 1 0 -2.744599 -1.219182 -1.451949 6 1 0 -2.741815 1.226764 -1.448775 7 6 0 1.081940 -0.670677 -1.244717 8 1 0 0.583267 -1.446591 -1.783601 9 6 0 1.082819 0.673772 -1.242719 10 1 0 0.585180 1.451931 -1.779315 11 1 0 -1.632453 2.509505 0.381990 12 1 0 -1.637141 -2.509204 0.374843 13 6 0 -0.916603 0.769219 1.503408 14 1 0 0.135384 1.134172 1.496100 15 1 0 -1.357117 1.134852 2.454094 16 6 0 -0.917154 -0.773463 1.500654 17 1 0 0.134570 -1.139177 1.490527 18 1 0 -1.356552 -1.142149 2.450662 19 8 0 1.950738 1.165693 -0.252087 20 8 0 1.949212 -1.166666 -0.255540 21 6 0 2.550898 -0.001817 0.380645 22 1 0 2.274757 -0.003206 1.442380 23 1 0 3.626304 -0.002194 0.159434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341502 0.000000 3 C 2.439759 2.840967 0.000000 4 C 1.461757 2.439762 1.341502 0.000000 5 H 1.087396 2.129491 3.388742 2.181241 0.000000 6 H 2.181242 3.388748 2.129491 1.087395 2.445949 7 C 3.370835 3.242950 3.785253 3.649964 3.871202 8 H 3.126243 3.083446 4.211258 3.742344 3.352075 9 C 3.650967 3.786598 3.242014 3.370275 4.275066 10 H 3.743566 4.212701 3.082964 3.126044 4.281290 11 H 3.444631 3.929897 1.089070 2.128226 4.301547 12 H 2.128224 1.089070 3.929894 3.444632 2.495554 13 C 2.918291 2.574930 1.499189 2.502279 4.003679 14 H 3.685797 3.311723 2.122727 3.203134 4.745901 15 H 3.706451 3.318171 2.131761 3.226654 4.766944 16 C 2.502271 1.499186 2.574935 2.918287 3.500869 17 H 3.202441 2.122650 3.310764 3.684668 4.117546 18 H 3.227315 2.131841 3.319137 3.707550 4.142823 19 O 4.606686 4.464254 3.646135 4.219723 5.401249 20 O 4.220085 3.646888 4.462830 4.605684 4.844173 21 C 4.941415 4.421790 4.420682 4.940749 5.734341 22 H 5.011987 4.300200 4.299118 5.011389 5.920277 23 H 5.955018 5.454651 5.453623 5.954366 6.683265 6 7 8 9 10 6 H 0.000000 7 C 4.273526 0.000000 8 H 4.279615 1.068229 0.000000 9 C 3.869895 1.344451 2.244559 0.000000 10 H 3.350948 2.244556 2.898526 1.068228 0.000000 11 H 2.495558 4.486386 5.024928 3.658182 3.272247 12 H 4.301551 3.660130 3.273872 4.488432 5.026897 13 C 3.500876 3.690483 4.238379 3.398237 3.673925 14 H 4.118147 3.415484 4.197306 2.934405 3.321390 15 H 4.142249 4.784364 5.327946 4.453348 4.668491 16 C 4.003676 3.397647 3.672969 3.690593 4.238819 17 H 4.744551 2.932331 3.318998 3.414176 4.196280 18 H 4.768261 4.452455 4.667395 4.784263 5.328441 19 O 4.843123 2.261057 3.322580 1.405923 2.068599 20 O 5.399819 1.405929 2.068606 2.261055 3.322578 21 C 5.733149 2.290636 3.262347 2.290630 3.262339 22 H 5.919257 3.014767 3.918093 3.014759 3.918088 23 H 6.682036 2.981996 3.888668 2.981992 3.888658 11 12 13 14 15 11 H 0.000000 12 H 5.018716 0.000000 13 C 2.190575 3.541312 0.000000 14 H 2.501606 4.203956 1.113518 0.000000 15 H 2.501819 4.204859 1.109749 1.773503 0.000000 16 C 3.541319 2.190577 1.542684 2.178745 2.178137 17 H 4.202870 2.502136 2.178786 2.273357 2.885273 18 H 4.205961 2.501318 2.178112 2.884216 2.277004 19 O 3.879064 5.174049 3.385351 2.520448 4.273905 20 O 5.171944 3.880943 3.880006 3.413513 4.854989 21 C 4.879258 4.881259 3.725407 2.892995 4.567689 22 H 4.764917 4.766824 3.284074 2.423516 3.938179 23 H 5.832040 5.833983 4.799933 3.906985 5.602930 16 17 18 19 20 16 C 0.000000 17 H 1.113541 0.000000 18 H 1.109737 1.773504 0.000000 19 O 3.880365 3.412858 4.854808 0.000000 20 O 3.384506 2.518419 4.272261 2.332362 0.000000 21 C 3.725217 2.892070 4.566563 1.457265 1.457269 22 H 3.284051 2.423458 3.937034 2.083874 2.083880 23 H 4.799661 3.905989 5.601615 2.083466 2.083468 21 22 23 21 C 0.000000 22 H 1.097058 0.000000 23 H 1.097922 1.863500 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): 1.7691382 0.8252683 0.7936394 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 365.5694680954 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 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) = -0.576999558470E-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=1.19D-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=3.94D-04 Max=5.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.30D-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=3.91D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000567075 -0.000005062 0.000128230 2 6 -0.000393536 0.000007361 0.000011663 3 6 -0.000392624 -0.000007061 0.000010908 4 6 -0.000565867 0.000005305 0.000127492 5 1 -0.000058072 0.000001344 0.000022597 6 1 -0.000057868 -0.000001278 0.000022335 7 6 0.000295546 -0.000001382 0.000114410 8 1 0.000019005 0.000001176 0.000017703 9 6 0.000295734 0.000000748 0.000114098 10 1 0.000019026 -0.000001248 0.000017640 11 1 -0.000033279 -0.000000810 0.000001721 12 1 -0.000033492 0.000000851 0.000001879 13 6 -0.000178180 0.000003699 -0.000125488 14 1 -0.000020614 -0.000001451 -0.000026264 15 1 0.000002340 -0.000001177 -0.000008930 16 6 -0.000175951 -0.000003788 -0.000127175 17 1 -0.000020697 0.000001869 -0.000026920 18 1 0.000003150 0.000000994 -0.000009279 19 8 0.000618002 -0.000002765 -0.000065705 20 8 0.000617444 0.000002592 -0.000064715 21 6 0.000532499 0.000000060 -0.000110397 22 1 0.000053301 0.000000027 -0.000007578 23 1 0.000041207 -0.000000002 -0.000018224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618002 RMS 0.000185160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005677429 at pt 17 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.79121 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246244 -0.728735 -0.625037 2 6 0 -1.647035 -1.420306 0.355922 3 6 0 -1.644500 1.420672 0.360040 4 6 0 -2.244736 0.733021 -0.623045 5 1 0 -2.763454 -1.219168 -1.446276 6 1 0 -2.760579 1.226760 -1.443160 7 6 0 1.089099 -0.670683 -1.241564 8 1 0 0.588011 -1.446584 -1.778268 9 6 0 1.089984 0.673762 -1.239575 10 1 0 0.589934 1.451902 -1.773999 11 1 0 -1.642492 2.509512 0.382267 12 1 0 -1.647262 -2.509203 0.375168 13 6 0 -0.920768 0.769223 1.499940 14 1 0 0.131273 1.133955 1.487523 15 1 0 -1.356548 1.134820 2.452826 16 6 0 -0.921259 -0.773463 1.497140 17 1 0 0.130539 -1.138861 1.481736 18 1 0 -1.355756 -1.142212 2.449382 19 8 0 1.962561 1.165690 -0.253075 20 8 0 1.961023 -1.166666 -0.256510 21 6 0 2.564665 -0.001815 0.377860 22 1 0 2.291617 -0.003197 1.440397 23 1 0 3.639388 -0.002193 0.153398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341493 0.000000 3 C 2.439759 2.840982 0.000000 4 C 1.461758 2.439762 1.341493 0.000000 5 H 1.087412 2.129499 3.388745 2.181243 0.000000 6 H 2.181244 3.388751 2.129499 1.087411 2.445932 7 C 3.392343 3.255814 3.796244 3.669797 3.896782 8 H 3.142969 3.090451 4.216352 3.756285 3.375538 9 C 3.670841 3.797631 3.254849 3.391751 4.298243 10 H 3.757551 4.217839 3.089950 3.142744 4.299677 11 H 3.444621 3.929908 1.089069 2.128208 4.301532 12 H 2.128206 1.089068 3.929905 3.444622 2.495542 13 C 2.918269 2.574932 1.499182 2.502252 4.003671 14 H 3.685799 3.311668 2.122922 3.203227 4.745926 15 H 3.706432 3.318141 2.131755 3.226655 4.766932 16 C 2.502244 1.499178 2.574937 2.918265 3.500862 17 H 3.202468 2.122838 3.310615 3.684559 4.117633 18 H 3.227381 2.131843 3.319201 3.707639 4.142908 19 O 4.630468 4.481900 3.667671 4.245636 5.426462 20 O 4.246021 3.668445 4.480429 4.629424 4.872267 21 C 4.967803 4.444211 4.443068 4.967105 5.761794 22 H 5.038314 4.324033 4.322915 5.037688 5.946865 23 H 5.981178 5.477073 5.476013 5.980495 6.710914 6 7 8 9 10 6 H 0.000000 7 C 4.296621 0.000000 8 H 4.297921 1.068252 0.000000 9 C 3.895393 1.344447 2.244557 0.000000 10 H 3.374327 2.244553 2.898490 1.068251 0.000000 11 H 2.495547 4.495782 5.029289 3.669710 3.278986 12 H 4.301536 3.671737 3.280685 4.497908 5.031333 13 C 3.500869 3.691713 4.234721 3.399585 3.669734 14 H 4.118292 3.409115 4.187264 2.927108 3.308925 15 H 4.142278 4.784303 5.324201 4.453304 4.664266 16 C 4.003668 3.398913 3.668690 3.691770 4.235128 17 H 4.744444 2.924789 3.306297 3.407590 4.186037 18 H 4.768379 4.452274 4.663035 4.784120 5.324667 19 O 4.871148 2.261042 3.322585 1.405904 2.068630 20 O 5.424957 1.405910 2.068638 2.261040 3.322583 21 C 5.760533 2.290680 3.262423 2.290673 3.262415 22 H 5.945787 3.014051 3.917326 3.014041 3.917318 23 H 6.709613 2.982746 3.889537 2.982742 3.889527 11 12 13 14 15 11 H 0.000000 12 H 5.018722 0.000000 13 C 2.190590 3.541325 0.000000 14 H 2.501998 4.203942 1.113542 0.000000 15 H 2.501751 4.204770 1.109755 1.773534 0.000000 16 C 3.541334 2.190593 1.542689 2.178569 2.178155 17 H 4.202749 2.502581 2.178614 2.272823 2.885146 18 H 4.205980 2.501201 2.178127 2.883985 2.277035 19 O 3.899477 5.189446 3.397622 2.526717 4.282445 20 O 5.187258 3.901428 3.890694 3.417966 4.862470 21 C 4.899689 4.901768 3.741899 2.905635 4.579665 22 H 4.786498 4.788481 3.304481 2.441807 3.953379 23 H 5.853145 5.855164 4.816978 3.921427 5.616008 16 17 18 19 20 16 C 0.000000 17 H 1.113568 0.000000 18 H 1.109742 1.773534 0.000000 19 O 3.891013 3.417137 4.862192 0.000000 20 O 3.396682 2.524469 4.280592 2.332359 0.000000 21 C 3.741644 2.904545 4.578363 1.457284 1.457288 22 H 3.304407 2.441659 3.952055 2.083848 2.083853 23 H 4.816638 3.920269 5.614503 2.083488 2.083490 21 22 23 21 C 0.000000 22 H 1.097060 0.000000 23 H 1.097913 1.863559 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): 1.7733514 0.8185695 0.7866127 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 365.1763822750 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000292 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578095960027E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000527772 -0.000006491 0.000119752 2 6 -0.000353081 0.000009437 -0.000002647 3 6 -0.000351915 -0.000009186 -0.000003666 4 6 -0.000526352 0.000006672 0.000118886 5 1 -0.000054270 0.000001634 0.000022943 6 1 -0.000054052 -0.000001556 0.000022623 7 6 0.000251443 -0.000001306 0.000131075 8 1 0.000015556 0.000001469 0.000019582 9 6 0.000251633 0.000000767 0.000130787 10 1 0.000015576 -0.000001532 0.000019521 11 1 -0.000029545 -0.000001003 0.000000436 12 1 -0.000029803 0.000001043 0.000000638 13 6 -0.000139016 0.000004276 -0.000139969 14 1 -0.000018408 -0.000001514 -0.000027269 15 1 0.000005871 -0.000001410 -0.000011264 16 6 -0.000136768 -0.000004518 -0.000141733 17 1 -0.000018585 0.000001949 -0.000027958 18 1 0.000006749 0.000001243 -0.000011699 19 8 0.000554379 -0.000003673 -0.000044162 20 8 0.000553823 0.000003582 -0.000043203 21 6 0.000495835 0.000000088 -0.000105491 22 1 0.000052135 0.000000027 -0.000007986 23 1 0.000036567 0.000000002 -0.000019196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554379 RMS 0.000168682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007510526 at pt 17 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 10.04886 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261223 -0.728732 -0.621921 2 6 0 -1.656722 -1.420310 0.355772 3 6 0 -1.654143 1.420680 0.359866 4 6 0 -2.259670 0.733025 -0.619956 5 1 0 -2.782931 -1.219156 -1.440335 6 1 0 -2.779946 1.226756 -1.437291 7 6 0 1.095710 -0.670688 -1.237756 8 1 0 0.592008 -1.446575 -1.772074 9 6 0 1.096600 0.673753 -1.235774 10 1 0 0.593940 1.451872 -1.767823 11 1 0 -1.652224 2.509517 0.382180 12 1 0 -1.657099 -2.509204 0.375144 13 6 0 -0.924260 0.769226 1.495825 14 1 0 0.127798 1.133766 1.477938 15 1 0 -1.354948 1.134774 2.451051 16 6 0 -0.924685 -0.773465 1.492974 17 1 0 0.127150 -1.138565 1.471906 18 1 0 -1.353897 -1.142273 2.447594 19 8 0 1.974154 1.165686 -0.253723 20 8 0 1.972603 -1.166663 -0.257139 21 6 0 2.578634 -0.001812 0.374995 22 1 0 2.309405 -0.003188 1.438507 23 1 0 3.652509 -0.002191 0.146549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341486 0.000000 3 C 2.439759 2.840994 0.000000 4 C 1.461759 2.439762 1.341486 0.000000 5 H 1.087427 2.129510 3.388749 2.181246 0.000000 6 H 2.181246 3.388756 2.129509 1.087426 2.445916 7 C 3.413447 3.267590 3.806299 3.689263 3.922462 8 H 3.158968 3.095999 4.220369 3.769629 3.398820 9 C 3.690360 3.807742 3.266582 3.412814 4.321540 10 H 3.770953 4.221915 3.095467 3.158708 4.317974 11 H 3.444612 3.929918 1.089067 2.128190 4.301518 12 H 2.128188 1.089066 3.929915 3.444613 2.495533 13 C 2.918252 2.574934 1.499175 2.502231 4.003668 14 H 3.685882 3.311656 2.123139 3.203397 4.746040 15 H 3.706365 3.318088 2.131740 3.226609 4.766865 16 C 2.502222 1.499171 2.574940 2.918247 3.500860 17 H 3.202561 2.123048 3.310494 3.684514 4.117792 18 H 3.227411 2.131836 3.319260 3.707698 4.142951 19 O 4.654332 4.499124 3.688638 4.271603 5.452098 20 O 4.272018 3.689444 4.497592 4.653234 4.900797 21 C 4.994644 4.466625 4.465435 4.993906 5.789967 22 H 5.065809 4.348645 4.347480 5.065148 5.974797 23 H 6.007548 5.499342 5.498238 6.006824 6.738997 6 7 8 9 10 6 H 0.000000 7 C 4.319817 0.000000 8 H 4.316115 1.068276 0.000000 9 C 3.920973 1.344443 2.244554 0.000000 10 H 3.397504 2.244550 2.898451 1.068276 0.000000 11 H 2.495537 4.504335 5.032698 3.680195 3.284262 12 H 4.301523 3.682329 3.286063 4.506566 5.034840 13 C 3.500868 3.691354 4.229422 3.399210 3.663651 14 H 4.118517 3.401161 4.175671 2.917948 3.294457 15 H 4.142255 4.782542 5.318720 4.451438 4.658070 16 C 4.003664 3.398448 3.662510 3.691355 4.229793 17 H 4.744404 2.915353 3.291560 3.399391 4.174218 18 H 4.768464 4.450255 4.656688 4.782268 5.319154 19 O 4.899594 2.261029 3.322593 1.405888 2.068669 20 O 5.450499 1.405896 2.068677 2.261026 3.322590 21 C 5.788621 2.290725 3.262504 2.290717 3.262495 22 H 5.973648 3.013469 3.916715 3.013457 3.916705 23 H 6.737606 2.983355 3.890248 2.983351 3.890239 11 12 13 14 15 11 H 0.000000 12 H 5.018728 0.000000 13 C 2.190605 3.541338 0.000000 14 H 2.502370 4.203955 1.113569 0.000000 15 H 2.501703 4.204670 1.109763 1.773551 0.000000 16 C 3.541348 2.190608 1.542693 2.178411 2.178167 17 H 4.202639 2.503015 2.178462 2.272338 2.885031 18 H 4.206008 2.501096 2.178136 2.883748 2.277050 19 O 3.919294 5.204449 3.408651 2.531540 4.289484 20 O 5.202153 3.921344 3.900303 3.421369 4.868624 21 C 4.920059 4.922240 3.757795 2.917638 4.590740 22 H 4.808744 4.810823 3.325131 2.460412 3.968335 23 H 5.874044 5.876164 4.833471 3.935299 5.628325 16 17 18 19 20 16 C 0.000000 17 H 1.113598 0.000000 18 H 1.109748 1.773550 0.000000 19 O 3.900580 3.420349 4.868234 0.000000 20 O 3.407606 2.529047 4.287397 2.332352 0.000000 21 C 3.757468 2.916366 4.589239 1.457303 1.457307 22 H 3.325001 2.460169 3.966806 2.083819 2.083825 23 H 4.833056 3.933964 5.626606 2.083514 2.083516 21 22 23 21 C 0.000000 22 H 1.097062 0.000000 23 H 1.097905 1.863622 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): 1.7780942 0.8121670 0.7797853 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 364.8069232549 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 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) = -0.579101800915E-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=1.19D-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=7.27D-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=2.45D-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 -0.000490746 -0.000007946 0.000113025 2 6 -0.000317738 0.000011517 -0.000013800 3 6 -0.000316317 -0.000011324 -0.000015103 4 6 -0.000489115 0.000008055 0.000112035 5 1 -0.000050473 0.000001931 0.000023353 6 1 -0.000050246 -0.000001837 0.000022969 7 6 0.000215282 -0.000001214 0.000142037 8 1 0.000012908 0.000001747 0.000020826 9 6 0.000215477 0.000000794 0.000141783 10 1 0.000012928 -0.000001798 0.000020768 11 1 -0.000026295 -0.000001201 -0.000000564 12 1 -0.000026595 0.000001238 -0.000000314 13 6 -0.000107058 0.000004835 -0.000150063 14 1 -0.000016818 -0.000001573 -0.000027719 15 1 0.000008664 -0.000001636 -0.000013289 16 6 -0.000104809 -0.000005249 -0.000151888 17 1 -0.000017104 0.000002031 -0.000028435 18 1 0.000009603 0.000001489 -0.000013822 19 8 0.000498283 -0.000004553 -0.000027335 20 8 0.000497728 0.000004554 -0.000026422 21 6 0.000460009 0.000000108 -0.000099945 22 1 0.000050441 0.000000028 -0.000008661 23 1 0.000031989 0.000000005 -0.000019435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498283 RMS 0.000154307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009625373 at pt 34 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.30652 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276396 -0.728730 -0.618786 2 6 0 -1.666179 -1.420313 0.355339 3 6 0 -1.663543 1.420687 0.359399 4 6 0 -2.274789 0.733028 -0.616855 5 1 0 -2.802929 -1.219145 -1.434129 6 1 0 -2.799812 1.226753 -1.431173 7 6 0 1.101835 -0.670691 -1.233383 8 1 0 0.595361 -1.446563 -1.765149 9 6 0 1.102731 0.673745 -1.231410 10 1 0 0.597305 1.451843 -1.760914 11 1 0 -1.661644 2.509521 0.381765 12 1 0 -1.666654 -2.509204 0.374812 13 6 0 -0.927132 0.769227 1.491126 14 1 0 0.124900 1.133604 1.467458 15 1 0 -1.352411 1.134713 2.448805 16 6 0 -0.927486 -0.773467 1.488219 17 1 0 0.124342 -1.138291 1.461148 18 1 0 -1.351069 -1.142331 2.445336 19 8 0 1.985506 1.165681 -0.254068 20 8 0 1.983941 -1.166658 -0.257464 21 6 0 2.592710 -0.001808 0.372081 22 1 0 2.327899 -0.003178 1.436704 23 1 0 3.665594 -0.002188 0.139050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341481 0.000000 3 C 2.439760 2.841004 0.000000 4 C 1.461760 2.439764 1.341480 0.000000 5 H 1.087441 2.129522 3.388755 2.181249 0.000000 6 H 2.181250 3.388762 2.129522 1.087440 2.445902 7 C 3.434173 3.278395 3.815512 3.708386 3.948200 8 H 3.174338 3.100277 4.223443 3.782453 3.421939 9 C 3.709548 3.817030 3.277326 3.433487 4.344918 10 H 3.783849 4.225064 3.099699 3.174034 4.336192 11 H 3.444604 3.929926 1.089066 2.128172 4.301506 12 H 2.128170 1.089065 3.929922 3.444604 2.495524 13 C 2.918239 2.574935 1.499169 2.502215 4.003669 14 H 3.686045 3.311687 2.123379 3.203643 4.746243 15 H 3.706249 3.318013 2.131713 3.226516 4.766742 16 C 2.502205 1.499164 2.574942 2.918234 3.500862 17 H 3.202719 2.123280 3.310400 3.684530 4.118020 18 H 3.227404 2.131820 3.319312 3.707728 4.142952 19 O 4.678208 4.515922 3.709034 4.297548 5.478052 20 O 4.298001 3.709885 4.514312 4.677046 4.929648 21 C 5.021795 4.488939 4.487688 5.021008 5.818697 22 H 5.094212 4.373818 4.372594 5.093510 6.003804 23 H 6.034022 5.521382 5.520220 6.033248 6.767398 6 7 8 9 10 6 H 0.000000 7 C 4.343070 0.000000 8 H 4.334207 1.068301 0.000000 9 C 3.946589 1.344438 2.244551 0.000000 10 H 3.420496 2.244547 2.898409 1.068301 0.000000 11 H 2.495528 4.512125 5.035266 3.689739 3.288253 12 H 4.301512 3.692012 3.290190 4.514489 5.037532 13 C 3.500870 3.689583 4.222681 3.397302 3.655905 14 H 4.118819 3.391818 4.162732 2.907148 3.278236 15 H 4.142182 4.779259 5.311705 4.447943 4.650130 16 C 4.003665 3.396443 3.654657 3.689524 4.223015 17 H 4.744431 2.904245 3.275039 3.389776 4.161030 18 H 4.768515 4.446589 4.648583 4.778883 5.312103 19 O 4.928344 2.261016 3.322602 1.405877 2.068714 20 O 5.476340 1.405885 2.068723 2.261014 3.322600 21 C 5.817248 2.290770 3.262586 2.290762 3.262577 22 H 6.002571 3.013001 3.916237 3.012987 3.916223 23 H 6.765897 2.983845 3.890825 2.983842 3.890819 11 12 13 14 15 11 H 0.000000 12 H 5.018733 0.000000 13 C 2.190620 3.541351 0.000000 14 H 2.502722 4.203998 1.113598 0.000000 15 H 2.501675 4.204561 1.109771 1.773553 0.000000 16 C 3.541361 2.190623 1.542697 2.178272 2.178173 17 H 4.202540 2.503438 2.178329 2.271904 2.884928 18 H 4.206044 2.501001 2.178140 2.883507 2.277047 19 O 3.938514 5.219057 3.418529 2.535062 4.295134 20 O 5.216627 3.940692 3.908909 3.423828 4.873546 21 C 4.940283 4.942594 3.773068 2.929010 4.600918 22 H 4.831460 4.833657 3.345862 2.479198 3.982942 23 H 5.894663 5.896913 4.849363 3.948570 5.639848 16 17 18 19 20 16 C 0.000000 17 H 1.113630 0.000000 18 H 1.109755 1.773550 0.000000 19 O 3.909141 3.422599 4.873032 0.000000 20 O 3.417370 2.532300 4.292787 2.332342 0.000000 21 C 3.772665 2.927542 4.599193 1.457323 1.457327 22 H 3.345673 2.478858 3.981182 2.083789 2.083794 23 H 4.848867 3.947041 5.637888 2.083544 2.083547 21 22 23 21 C 0.000000 22 H 1.097064 0.000000 23 H 1.097899 1.863688 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): 1.7833177 0.8060454 0.7731570 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 364.4597348016 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000245 0.000000 -0.000119 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580027624993E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=3.84D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-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 -0.000455588 -0.000009369 0.000107672 2 6 -0.000286778 0.000013520 -0.000022130 3 6 -0.000285121 -0.000013393 -0.000023749 4 6 -0.000453742 0.000009400 0.000106555 5 1 -0.000046678 0.000002221 0.000023752 6 1 -0.000046449 -0.000002109 0.000023300 7 6 0.000186090 -0.000001106 0.000147705 8 1 0.000010945 0.000001987 0.000021446 9 6 0.000186289 0.000000831 0.000147498 10 1 0.000010964 -0.000002025 0.000021397 11 1 -0.000023454 -0.000001393 -0.000001318 12 1 -0.000023793 0.000001428 -0.000001018 13 6 -0.000081633 0.000005343 -0.000156004 14 1 -0.000015722 -0.000001627 -0.000027628 15 1 0.000010734 -0.000001841 -0.000014970 16 6 -0.000079430 -0.000005943 -0.000157873 17 1 -0.000016129 0.000002097 -0.000028362 18 1 0.000011730 0.000001720 -0.000015607 19 8 0.000448654 -0.000005330 -0.000014535 20 8 0.000448105 0.000005430 -0.000013701 21 6 0.000425094 0.000000125 -0.000093918 22 1 0.000048292 0.000000026 -0.000009421 23 1 0.000027620 0.000000008 -0.000019093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455588 RMS 0.000141569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011956246 at pt 34 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.56420 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291718 -0.728730 -0.615615 2 6 0 -1.675419 -1.420318 0.354665 3 6 0 -1.672710 1.420691 0.358682 4 6 0 -2.290045 0.733030 -0.613726 5 1 0 -2.823355 -1.219137 -1.427663 6 1 0 -2.820081 1.226750 -1.424812 7 6 0 1.107558 -0.670692 -1.228555 8 1 0 0.598203 -1.446546 -1.757638 9 6 0 1.108461 0.673740 -1.226588 10 1 0 0.600159 1.451815 -1.753418 11 1 0 -1.670765 2.509524 0.381063 12 1 0 -1.675941 -2.509206 0.374213 13 6 0 -0.929460 0.769226 1.485920 14 1 0 0.122497 1.133470 1.456218 15 1 0 -1.349067 1.134637 2.446138 16 6 0 -0.929739 -0.773472 1.482950 17 1 0 0.122033 -1.138040 1.449598 18 1 0 -1.347402 -1.142385 2.442656 19 8 0 1.996622 1.165677 -0.254153 20 8 0 1.995042 -1.166651 -0.257531 21 6 0 2.606815 -0.001803 0.369147 22 1 0 2.346888 -0.003168 1.434976 23 1 0 3.678585 -0.002184 0.131069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341477 0.000000 3 C 2.439761 2.841013 0.000000 4 C 1.461762 2.439765 1.341476 0.000000 5 H 1.087456 2.129537 3.388761 2.181254 0.000000 6 H 2.181254 3.388769 2.129537 1.087454 2.445890 7 C 3.454583 3.288386 3.824015 3.727219 3.973980 8 H 3.189219 3.103525 4.225743 3.794873 3.444947 9 C 3.728462 3.825627 3.287237 3.453832 4.368363 10 H 3.796357 4.227460 3.102881 3.188861 4.354372 11 H 3.444595 3.929933 1.089065 2.128155 4.301495 12 H 2.128153 1.089064 3.929929 3.444596 2.495515 13 C 2.918230 2.574936 1.499163 2.502202 4.003672 14 H 3.686287 3.311759 2.123640 3.203964 4.746533 15 H 3.706083 3.317914 2.131676 3.226375 4.766562 16 C 2.502192 1.499158 2.574943 2.918224 3.500867 17 H 3.202941 2.123532 3.310332 3.684607 4.118315 18 H 3.227361 2.131794 3.319357 3.707726 4.142909 19 O 4.702053 4.532319 3.728887 4.323424 5.504239 20 O 4.323923 3.729801 4.530614 4.700813 4.958722 21 C 5.049139 4.511089 4.509760 5.048293 5.847836 22 H 5.123283 4.399356 4.398062 5.122531 6.033631 23 H 6.060521 5.543144 5.541907 6.059687 6.796017 6 7 8 9 10 6 H 0.000000 7 C 4.366366 0.000000 8 H 4.352235 1.068327 0.000000 9 C 3.972223 1.344433 2.244547 0.000000 10 H 3.443353 2.244542 2.898365 1.068327 0.000000 11 H 2.495520 4.519261 5.037137 3.698478 3.291178 12 H 4.301501 3.700928 3.293291 4.521792 5.039557 13 C 3.500876 3.686622 4.214744 3.394103 3.646776 14 H 4.119199 3.381324 4.148693 2.894983 3.260563 15 H 4.142055 4.774681 5.303404 4.443060 4.640728 16 C 4.003668 3.393140 3.645415 3.686499 4.215041 17 H 4.744523 2.891743 3.257035 3.378988 4.146718 18 H 4.768531 4.441521 4.639005 4.774193 5.303764 19 O 4.957298 2.261005 3.322613 1.405868 2.068764 20 O 5.502393 1.405877 2.068774 2.261003 3.322611 21 C 5.846267 2.290816 3.262671 2.290807 3.262661 22 H 6.032301 3.012627 3.915868 3.012612 3.915852 23 H 6.794387 2.984235 3.891292 2.984232 3.891286 11 12 13 14 15 11 H 0.000000 12 H 5.018737 0.000000 13 C 2.190634 3.541362 0.000000 14 H 2.503052 4.204070 1.113629 0.000000 15 H 2.501667 4.204439 1.109781 1.773539 0.000000 16 C 3.541374 2.190637 1.542701 2.178150 2.178174 17 H 4.202453 2.503849 2.178215 2.271519 2.884837 18 H 4.206087 2.500918 2.178137 2.883258 2.277025 19 O 3.957165 5.233291 3.427387 2.537470 4.299554 20 O 5.230698 3.959505 3.916625 3.425481 4.877378 21 C 4.960302 4.962772 3.787732 2.939797 4.610248 22 H 4.854471 4.856809 3.366548 2.498062 3.997140 23 H 5.914957 5.917367 4.864645 3.961249 5.650592 16 17 18 19 20 16 C 0.000000 17 H 1.113663 0.000000 18 H 1.109763 1.773534 0.000000 19 O 3.916812 3.424028 4.876723 0.000000 20 O 3.426107 2.534418 4.296921 2.332331 0.000000 21 C 3.787248 2.938121 4.608276 1.457343 1.457348 22 H 3.366296 2.497624 3.995124 2.083757 2.083762 23 H 4.864064 3.959514 5.648366 2.083577 2.083580 21 22 23 21 C 0.000000 22 H 1.097067 0.000000 23 H 1.097894 1.863758 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): 1.7889636 0.8001773 0.7667174 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 364.1324905050 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 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) = -0.580881174865E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=7.18D-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 -0.000421877 -0.000010710 0.000103312 2 6 -0.000259572 0.000015368 -0.000027947 3 6 -0.000257686 -0.000015319 -0.000029903 4 6 -0.000419836 0.000010652 0.000102077 5 1 -0.000042881 0.000002492 0.000024073 6 1 -0.000042655 -0.000002356 0.000023548 7 6 0.000162913 -0.000000988 0.000148522 8 1 0.000009554 0.000002173 0.000021467 9 6 0.000163100 0.000000881 0.000148376 10 1 0.000009572 -0.000002193 0.000021429 11 1 -0.000020961 -0.000001575 -0.000001862 12 1 -0.000021336 0.000001603 -0.000001508 13 6 -0.000062074 0.000005774 -0.000158034 14 1 -0.000015005 -0.000001657 -0.000027028 15 1 0.000012116 -0.000002019 -0.000016275 16 6 -0.000059957 -0.000006562 -0.000159909 17 1 -0.000015541 0.000002137 -0.000027761 18 1 0.000013153 0.000001928 -0.000017020 19 8 0.000404545 -0.000005951 -0.000005176 20 8 0.000404003 0.000006148 -0.000004471 21 6 0.000391104 0.000000143 -0.000087505 22 1 0.000045744 0.000000024 -0.000010116 23 1 0.000023577 0.000000009 -0.000018289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421877 RMS 0.000130059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014411437 at pt 25 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.82189 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307154 -0.728732 -0.612386 2 6 0 -1.684467 -1.420323 0.353800 3 6 0 -1.681668 1.420692 0.357761 4 6 0 -2.305404 0.733031 -0.610550 5 1 0 -2.844124 -1.219131 -1.420942 6 1 0 -2.840668 1.226746 -1.418216 7 6 0 1.112983 -0.670689 -1.223386 8 1 0 0.600685 -1.446525 -1.749703 9 6 0 1.113892 0.673738 -1.221423 10 1 0 0.602655 1.451790 -1.745493 11 1 0 -1.679611 2.509525 0.380118 12 1 0 -1.684988 -2.509210 0.373397 13 6 0 -0.931340 0.769224 1.480289 14 1 0 0.120491 1.133361 1.444365 15 1 0 -1.345062 1.134546 2.443103 16 6 0 -0.931541 -0.773477 1.477254 17 1 0 0.120120 -1.137814 1.437407 18 1 0 -1.343049 -1.142434 2.439610 19 8 0 2.007523 1.165674 -0.254022 20 8 0 2.005927 -1.166641 -0.257385 21 6 0 2.620888 -0.001797 0.366220 22 1 0 2.366181 -0.003160 1.433310 23 1 0 3.691444 -0.002178 0.122762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341474 0.000000 3 C 2.439763 2.841020 0.000000 4 C 1.461765 2.439767 1.341473 0.000000 5 H 1.087470 2.129552 3.388769 2.181259 0.000000 6 H 2.181259 3.388778 2.129552 1.087468 2.445880 7 C 3.474769 3.297755 3.831968 3.745846 3.999814 8 H 3.203786 3.106016 4.227467 3.807031 3.467925 9 C 3.747186 3.833697 3.296501 3.473941 4.391884 10 H 3.808621 4.229302 3.105282 3.203360 4.372578 11 H 3.444587 3.929939 1.089064 2.128138 4.301486 12 H 2.128135 1.089063 3.929935 3.444588 2.495506 13 C 2.918223 2.574936 1.499158 2.502193 4.003678 14 H 3.686608 3.311874 2.123922 3.204357 4.746909 15 H 3.705866 3.317792 2.131627 3.226185 4.766322 16 C 2.502182 1.499152 2.574944 2.918218 3.500875 17 H 3.203226 2.123806 3.310292 3.684746 4.118679 18 H 3.227279 2.131758 3.319394 3.707691 4.142822 19 O 4.725848 4.548365 3.748259 4.349210 5.530595 20 O 4.349765 3.749255 4.546544 4.724516 4.987947 21 C 5.076584 4.533040 4.531616 5.075668 5.877262 22 H 5.152804 4.425093 4.423714 5.151994 6.064043 23 H 6.086994 5.564615 5.563283 6.086088 6.824782 6 7 8 9 10 6 H 0.000000 7 C 4.389712 0.000000 8 H 4.370260 1.068353 0.000000 9 C 3.997885 1.344429 2.244543 0.000000 10 H 3.466154 2.244538 2.898319 1.068353 0.000000 11 H 2.495512 4.525877 5.038474 3.706576 3.293291 12 H 4.301492 3.709247 3.295627 4.528613 5.041084 13 C 3.500885 3.682725 4.205888 3.389888 3.636579 14 H 4.119655 3.369945 4.133820 2.881757 3.241770 15 H 4.141875 4.769067 5.294099 4.437066 4.630182 16 C 4.003675 3.388819 3.635102 3.682538 4.206147 17 H 4.744680 2.878158 3.237887 3.367295 4.131554 18 H 4.768511 4.435332 4.628274 4.768459 5.294417 19 O 4.986385 2.260995 3.322625 1.405860 2.068817 20 O 5.528590 1.405871 2.068828 2.260993 3.322623 21 C 5.875553 2.290860 3.262757 2.290851 3.262747 22 H 6.062603 3.012331 3.915591 3.012313 3.915571 23 H 6.823002 2.984541 3.891664 2.984539 3.891661 11 12 13 14 15 11 H 0.000000 12 H 5.018742 0.000000 13 C 2.190647 3.541373 0.000000 14 H 2.503361 4.204171 1.113658 0.000000 15 H 2.501679 4.204306 1.109792 1.773507 0.000000 16 C 3.541387 2.190651 1.542704 2.178046 2.178169 17 H 4.202377 2.504248 2.178119 2.271186 2.884754 18 H 4.206136 2.500847 2.178127 2.883003 2.276984 19 O 3.975302 5.247196 3.435393 2.538986 4.302939 20 O 5.244406 3.977843 3.923598 3.426490 4.880290 21 C 4.980083 4.982744 3.801835 2.950079 4.618819 22 H 4.877626 4.880131 3.387097 2.516928 4.010908 23 H 5.934907 5.937512 4.879351 3.973385 5.660611 16 17 18 19 20 16 C 0.000000 17 H 1.113696 0.000000 18 H 1.109773 1.773499 0.000000 19 O 3.923739 3.424804 4.879483 0.000000 20 O 3.433987 2.535630 4.300001 2.332319 0.000000 21 C 3.801268 2.948189 4.616579 1.457363 1.457368 22 H 3.386782 2.516396 4.008612 2.083723 2.083729 23 H 4.878682 3.971437 5.658099 2.083611 2.083616 21 22 23 21 C 0.000000 22 H 1.097069 0.000000 23 H 1.097889 1.863829 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): 1.7949665 0.7945254 0.7604470 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 363.8220528095 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000209 0.000000 -0.000155 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581667851367E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=2.28D-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 -0.000389249 -0.000011929 0.000099587 2 6 -0.000235534 0.000017005 -0.000031520 3 6 -0.000233441 -0.000017040 -0.000033838 4 6 -0.000387019 0.000011781 0.000098244 5 1 -0.000039078 0.000002730 0.000024252 6 1 -0.000038863 -0.000002574 0.000023654 7 6 0.000144797 -0.000000855 0.000144957 8 1 0.000008623 0.000002293 0.000020924 9 6 0.000144986 0.000000949 0.000144908 10 1 0.000008639 -0.000002293 0.000020903 11 1 -0.000018764 -0.000001738 -0.000002223 12 1 -0.000019171 0.000001757 -0.000001813 13 6 -0.000047692 0.000006104 -0.000156423 14 1 -0.000014565 -0.000001666 -0.000025961 15 1 0.000012858 -0.000002158 -0.000017188 16 6 -0.000045728 -0.000007081 -0.000158264 17 1 -0.000015232 0.000002141 -0.000026678 18 1 0.000013918 0.000002103 -0.000018034 19 8 0.000365113 -0.000006362 0.000001246 20 8 0.000364601 0.000006662 0.000001785 21 6 0.000358012 0.000000138 -0.000080767 22 1 0.000042845 0.000000020 -0.000010628 23 1 0.000019944 0.000000012 -0.000017123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389249 RMS 0.000119435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016988349 at pt 144 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 11.07959 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322681 -0.728736 -0.609080 2 6 0 -1.693364 -1.420330 0.352796 3 6 0 -1.690456 1.420691 0.356686 4 6 0 -2.320840 0.733029 -0.607306 5 1 0 -2.865162 -1.219128 -1.413971 6 1 0 -2.861497 1.226741 -1.411392 7 6 0 1.118223 -0.670683 -1.217997 8 1 0 0.602973 -1.446497 -1.741510 9 6 0 1.119139 0.673740 -1.216036 10 1 0 0.604955 1.451770 -1.737303 11 1 0 -1.688220 2.509524 0.378978 12 1 0 -1.693836 -2.509215 0.372415 13 6 0 -0.932877 0.769219 1.474324 14 1 0 0.118776 1.133276 1.432048 15 1 0 -1.340560 1.134442 2.439764 16 6 0 -0.933000 -0.773485 1.471222 17 1 0 0.118494 -1.137615 1.424728 18 1 0 -1.338175 -1.142475 2.436262 19 8 0 2.018242 1.165673 -0.253726 20 8 0 2.016629 -1.166630 -0.257079 21 6 0 2.634885 -0.001792 0.363320 22 1 0 2.385607 -0.003153 1.431694 23 1 0 3.704152 -0.002172 0.114284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341472 0.000000 3 C 2.439765 2.841025 0.000000 4 C 1.461768 2.439770 1.341471 0.000000 5 H 1.087483 2.129567 3.388777 2.181264 0.000000 6 H 2.181265 3.388787 2.129567 1.087481 2.445873 7 C 3.494849 3.306718 3.839551 3.764374 4.025736 8 H 3.218233 3.108048 4.228831 3.819088 3.490979 9 C 3.765828 3.841424 3.305332 3.493927 4.415516 10 H 3.820804 4.230808 3.107196 3.217726 4.390894 11 H 3.444579 3.929944 1.089063 2.128120 4.301477 12 H 2.128117 1.089062 3.929939 3.444580 2.495496 13 C 2.918219 2.574935 1.499152 2.502186 4.003686 14 H 3.687005 3.312030 2.124225 3.204823 4.747369 15 H 3.705597 3.317645 2.131567 3.225944 4.766024 16 C 2.502174 1.499146 2.574945 2.918213 3.500884 17 H 3.203575 2.124099 3.310279 3.684945 4.119109 18 H 3.227157 2.131711 3.319421 3.707621 4.142687 19 O 4.749598 4.564132 3.767238 4.374910 5.557075 20 O 4.375530 3.768337 4.562172 4.748158 5.017274 21 C 5.104064 4.554789 4.553249 5.103066 5.906876 22 H 5.182587 4.450890 4.449412 5.181712 6.094832 23 H 6.113417 5.585807 5.584361 6.112425 6.853643 6 7 8 9 10 6 H 0.000000 7 C 4.413138 0.000000 8 H 4.388363 1.068380 0.000000 9 C 4.023610 1.344425 2.244539 0.000000 10 H 3.489004 2.244533 2.898270 1.068379 0.000000 11 H 2.495503 4.532126 5.039457 3.714221 3.294866 12 H 4.301484 3.717161 3.297481 4.535109 5.042296 13 C 3.500895 3.678168 4.196405 3.384956 3.625652 14 H 4.120184 3.357961 4.118391 2.867796 3.222204 15 H 4.141639 4.762700 5.284091 4.430264 4.618832 16 C 4.003683 3.383782 3.624059 3.677920 4.196629 17 H 4.744903 2.863823 3.217948 3.354987 4.115823 18 H 4.768452 4.428328 4.616737 4.761965 5.284364 19 O 5.015554 2.260986 3.322637 1.405854 2.068872 20 O 5.554888 1.405867 2.068885 2.260984 3.322635 21 C 5.905007 2.290904 3.262843 2.290893 3.262832 22 H 6.093266 3.012096 3.915386 3.012076 3.915363 23 H 6.851690 2.984779 3.891960 2.984778 3.891958 11 12 13 14 15 11 H 0.000000 12 H 5.018746 0.000000 13 C 2.190659 3.541383 0.000000 14 H 2.503647 4.204299 1.113686 0.000000 15 H 2.501711 4.204162 1.109805 1.773458 0.000000 16 C 3.541399 2.190664 1.542707 2.177959 2.178157 17 H 4.202312 2.504634 2.178039 2.270903 2.884680 18 H 4.206191 2.500788 2.178110 2.882741 2.276921 19 O 3.993008 5.260835 3.442737 2.539854 4.305510 20 O 5.257811 3.995792 3.929994 3.427035 4.882480 21 C 4.999619 5.002507 3.815457 2.959960 4.626749 22 H 4.900799 4.903497 3.407449 2.535744 4.024258 23 H 5.954524 5.957363 4.893545 3.985055 5.669997 16 17 18 19 20 16 C 0.000000 17 H 1.113728 0.000000 18 H 1.109785 1.773445 0.000000 19 O 3.930090 3.425112 4.881508 0.000000 20 O 3.441206 2.536185 4.302253 2.332306 0.000000 21 C 3.814808 2.957855 4.624225 1.457384 1.457389 22 H 3.407070 2.535124 4.021662 2.083688 2.083693 23 H 4.892788 3.982893 5.667181 2.083647 2.083652 21 22 23 21 C 0.000000 22 H 1.097071 0.000000 23 H 1.097885 1.863902 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): 1.8012555 0.7890450 0.7543194 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 363.5246759367 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 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) = -0.582391234754E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=1.67D-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 -0.000357389 -0.000012990 0.000096166 2 6 -0.000214149 0.000018371 -0.000033119 3 6 -0.000211872 -0.000018510 -0.000035815 4 6 -0.000354985 0.000012744 0.000094728 5 1 -0.000035274 0.000002933 0.000024240 6 1 -0.000035080 -0.000002750 0.000023574 7 6 0.000130855 -0.000000708 0.000137575 8 1 0.000008049 0.000002339 0.000019870 9 6 0.000131028 0.000001025 0.000137626 10 1 0.000008062 -0.000002318 0.000019874 11 1 -0.000016823 -0.000001877 -0.000002424 12 1 -0.000017254 0.000001885 -0.000001955 13 6 -0.000037780 0.000006326 -0.000151499 14 1 -0.000014314 -0.000001651 -0.000024485 15 1 0.000013026 -0.000002255 -0.000017706 16 6 -0.000036029 -0.000007477 -0.000153251 17 1 -0.000015107 0.000002113 -0.000025169 18 1 0.000014086 0.000002241 -0.000018639 19 8 0.000329615 -0.000006546 0.000005206 20 8 0.000329131 0.000006948 0.000005501 21 6 0.000325795 0.000000132 -0.000073743 22 1 0.000039640 0.000000012 -0.000010879 23 1 0.000016770 0.000000014 -0.000015678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357389 RMS 0.000109433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019732185 at pt 191 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.33731 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338286 -0.728744 -0.605675 2 6 0 -1.702159 -1.420339 0.351706 3 6 0 -1.699119 1.420687 0.355508 4 6 0 -2.336342 0.733025 -0.603974 5 1 0 -2.886404 -1.219130 -1.406759 6 1 0 -2.882504 1.226733 -1.404350 7 6 0 1.123401 -0.670671 -1.212512 8 1 0 0.605234 -1.446461 -1.733228 9 6 0 1.124324 0.673748 -1.210548 10 1 0 0.607229 1.451756 -1.729013 11 1 0 -1.696640 2.509520 0.377690 12 1 0 -1.702537 -2.509223 0.371320 13 6 0 -0.934185 0.769212 1.468116 14 1 0 0.117235 1.133212 1.419419 15 1 0 -1.335727 1.134327 2.436185 16 6 0 -0.934233 -0.773495 1.464947 17 1 0 0.117034 -1.137444 1.411719 18 1 0 -1.332955 -1.142506 2.432679 19 8 0 2.028823 1.165674 -0.253313 20 8 0 2.027193 -1.166616 -0.256664 21 6 0 2.648773 -0.001786 0.360468 22 1 0 2.405010 -0.003151 1.430117 23 1 0 3.716703 -0.002165 0.105780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341470 0.000000 3 C 2.439767 2.841030 0.000000 4 C 1.461772 2.439773 1.341468 0.000000 5 H 1.087496 2.129582 3.388785 2.181271 0.000000 6 H 2.181272 3.388797 2.129582 1.087494 2.445868 7 C 3.514954 3.315504 3.846958 3.782923 4.051799 8 H 3.232771 3.109935 4.230059 3.831220 3.514228 9 C 3.784512 3.849005 3.313952 3.513923 4.439305 10 H 3.833084 4.232209 3.108928 3.232166 4.409416 11 H 3.444571 3.929949 1.089062 2.128102 4.301469 12 H 2.128098 1.089061 3.929944 3.444573 2.495485 13 C 2.918215 2.574934 1.499147 2.502181 4.003694 14 H 3.687475 3.312224 2.124545 3.205357 4.747909 15 H 3.705276 3.317475 2.131495 3.225653 4.765666 16 C 2.502168 1.499140 2.574946 2.918210 3.500894 17 H 3.203984 2.124410 3.310291 3.685204 4.119603 18 H 3.226993 2.131654 3.319439 3.707515 4.142506 19 O 4.773324 4.579709 3.785927 4.400546 5.583653 20 O 4.401244 3.787156 4.577586 4.771760 5.046673 21 C 5.131536 4.576349 4.574671 5.130445 5.936598 22 H 5.212465 4.476631 4.475039 5.211516 6.125809 23 H 6.139787 5.606760 5.605176 6.138697 6.882572 6 7 8 9 10 6 H 0.000000 7 C 4.436691 0.000000 8 H 4.406637 1.068406 0.000000 9 C 4.049448 1.344421 2.244534 0.000000 10 H 3.512019 2.244528 2.898220 1.068406 0.000000 11 H 2.495493 4.538171 5.040277 3.721613 3.296192 12 H 4.301476 3.724879 3.299151 4.541449 5.043389 13 C 3.500905 3.673240 4.186600 3.379618 3.614341 14 H 4.120784 3.345658 4.102687 2.853429 3.202217 15 H 4.141349 4.755872 5.273690 4.422968 4.607029 16 C 4.003692 3.378346 3.612640 3.672934 4.186792 17 H 4.745188 2.849077 3.197581 3.342354 4.099810 18 H 4.768353 4.420829 4.604753 4.755007 5.273916 19 O 5.044774 2.260977 3.322650 1.405847 2.068928 20 O 5.581257 1.405862 2.068942 2.260975 3.322647 21 C 5.934549 2.290946 3.262928 2.290934 3.262916 22 H 6.124102 3.011909 3.915238 3.011886 3.915211 23 H 6.880423 2.984964 3.892195 2.984963 3.892195 11 12 13 14 15 11 H 0.000000 12 H 5.018751 0.000000 13 C 2.190671 3.541393 0.000000 14 H 2.503911 4.204452 1.113711 0.000000 15 H 2.501763 4.204007 1.109821 1.773391 0.000000 16 C 3.541410 2.190676 1.542710 2.177886 2.178138 17 H 4.202259 2.505004 2.177976 2.270669 2.884612 18 H 4.206250 2.500741 2.178087 2.882471 2.276837 19 O 4.010382 5.274285 3.449626 2.540325 4.307502 20 O 5.270988 4.013458 3.935995 3.427302 4.884158 21 C 5.018921 5.022077 3.828695 2.969558 4.634176 22 H 4.923886 4.926804 3.427567 2.554476 4.037220 23 H 5.973841 5.976957 4.907315 3.996360 5.678860 16 17 18 19 20 16 C 0.000000 17 H 1.113756 0.000000 18 H 1.109798 1.773373 0.000000 19 O 3.936050 3.425145 4.883010 0.000000 20 O 3.447974 2.536347 4.303921 2.332293 0.000000 21 C 3.827967 2.967246 4.631355 1.457405 1.457410 22 H 3.427125 2.553780 4.034308 2.083652 2.083657 23 H 4.906474 3.993989 5.675727 2.083683 2.083688 21 22 23 21 C 0.000000 22 H 1.097073 0.000000 23 H 1.097880 1.863976 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): 1.8077556 0.7836875 0.7483046 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 363.2362292649 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 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) = -0.583053627545E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=7.21D-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= 41 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 -0.000326107 -0.000013860 0.000092771 2 6 -0.000194925 0.000019443 -0.000033015 3 6 -0.000192495 -0.000019690 -0.000036102 4 6 -0.000323556 0.000013515 0.000091257 5 1 -0.000031479 0.000003090 0.000024004 6 1 -0.000031309 -0.000002883 0.000023270 7 6 0.000120207 -0.000000553 0.000126978 8 1 0.000007734 0.000002310 0.000018374 9 6 0.000120359 0.000001113 0.000127158 10 1 0.000007749 -0.000002268 0.000018406 11 1 -0.000015096 -0.000001990 -0.000002489 12 1 -0.000015545 0.000001986 -0.000001959 13 6 -0.000031583 0.000006439 -0.000143665 14 1 -0.000014179 -0.000001617 -0.000022676 15 1 0.000012698 -0.000002311 -0.000017845 16 6 -0.000030101 -0.000007749 -0.000145279 17 1 -0.000015087 0.000002054 -0.000023310 18 1 0.000013733 0.000002340 -0.000018850 19 8 0.000297368 -0.000006498 0.000007151 20 8 0.000296925 0.000006993 0.000007136 21 6 0.000294424 0.000000118 -0.000066464 22 1 0.000036192 0.000000004 -0.000010812 23 1 0.000014074 0.000000016 -0.000014040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326107 RMS 0.000099867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022510309 at pt 191 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.59503 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353963 -0.728756 -0.602151 2 6 0 -1.710905 -1.420351 0.350586 3 6 0 -1.707709 1.420680 0.354277 4 6 0 -2.351899 0.733018 -0.600538 5 1 0 -2.907795 -1.219138 -1.399314 6 1 0 -2.903632 1.226723 -1.397103 7 6 0 1.128642 -0.670653 -1.207054 8 1 0 0.607642 -1.446415 -1.725030 9 6 0 1.129572 0.673764 -1.205078 10 1 0 0.609649 1.451752 -1.720791 11 1 0 -1.704926 2.509514 0.376305 12 1 0 -1.711150 -2.509234 0.370168 13 6 0 -0.935380 0.769202 1.461756 14 1 0 0.115757 1.133164 1.406620 15 1 0 -1.330728 1.134202 2.432434 16 6 0 -0.935357 -0.773508 1.458522 17 1 0 0.115624 -1.137302 1.398527 18 1 0 -1.327558 -1.142525 2.428931 19 8 0 2.039313 1.165677 -0.252829 20 8 0 2.037666 -1.166601 -0.256190 21 6 0 2.662530 -0.001781 0.357687 22 1 0 2.424246 -0.003155 1.428571 23 1 0 3.729103 -0.002157 0.097394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341467 0.000000 3 C 2.439769 2.841035 0.000000 4 C 1.461776 2.439775 1.341466 0.000000 5 H 1.087508 2.129597 3.388794 2.181278 0.000000 6 H 2.181279 3.388806 2.129596 1.087506 2.445866 7 C 3.535226 3.324352 3.854389 3.801621 4.078067 8 H 3.247614 3.111996 4.231383 3.843604 3.537802 9 C 3.803367 3.856645 3.322595 3.534066 4.463310 10 H 3.845642 4.233739 3.110791 3.246893 4.428251 11 H 3.444564 3.929953 1.089061 2.128083 4.301461 12 H 2.128079 1.089060 3.929948 3.444565 2.495471 13 C 2.918213 2.574932 1.499141 2.502177 4.003703 14 H 3.688011 3.312453 2.124881 3.205952 4.748522 15 H 3.704906 3.317283 2.131413 3.225315 4.765254 16 C 2.502163 1.499134 2.574946 2.918208 3.500904 17 H 3.204447 2.124737 3.310328 3.685516 4.120155 18 H 3.226790 2.131586 3.319446 3.707373 4.142279 19 O 4.797059 4.595192 3.804442 4.426154 5.610317 20 O 4.426941 3.805832 4.592878 4.795353 5.076129 21 C 5.158971 4.597752 4.595911 5.157773 5.966367 22 H 5.242290 4.502218 4.500496 5.241259 6.156802 23 H 6.166117 5.627528 5.625778 6.164915 6.911555 6 7 8 9 10 6 H 0.000000 7 C 4.460425 0.000000 8 H 4.425183 1.068432 0.000000 9 C 4.075459 1.344419 2.244530 0.000000 10 H 3.535329 2.244523 2.898170 1.068431 0.000000 11 H 2.495481 4.544183 5.041126 3.728958 3.297564 12 H 4.301469 3.732617 3.300945 4.547810 5.044564 13 C 3.500916 3.668231 4.176778 3.374187 3.602998 14 H 4.121447 3.333314 4.086980 2.838985 3.182158 15 H 4.141007 4.748881 5.263209 4.415492 4.595126 16 C 4.003701 3.372828 3.601202 3.667873 4.176944 17 H 4.745531 2.834258 3.177144 3.329687 4.083799 18 H 4.768215 4.413158 4.592683 4.747885 5.263386 19 O 5.074031 2.260968 3.322662 1.405840 2.068983 20 O 5.607683 1.405856 2.068999 2.260966 3.322659 21 C 5.964114 2.290985 3.263011 2.290973 3.262997 22 H 6.154942 3.011754 3.915131 3.011728 3.915099 23 H 6.909185 2.985108 3.892381 2.985107 3.892383 11 12 13 14 15 11 H 0.000000 12 H 5.018756 0.000000 13 C 2.190683 3.541401 0.000000 14 H 2.504151 4.204627 1.113732 0.000000 15 H 2.501834 4.203842 1.109838 1.773306 0.000000 16 C 3.541421 2.190688 1.542713 2.177828 2.178114 17 H 4.202214 2.505359 2.177926 2.270481 2.884550 18 H 4.206313 2.500708 2.178056 2.882194 2.276732 19 O 4.027534 5.287634 3.456269 2.540649 4.309153 20 O 5.284020 4.030957 3.941786 3.427476 4.885537 21 C 5.038017 5.041483 3.841658 2.978995 4.641243 22 H 4.946799 4.949964 3.447423 2.573096 4.049833 23 H 5.992908 5.996348 4.920760 4.007405 5.687320 16 17 18 19 20 16 C 0.000000 17 H 1.113780 0.000000 18 H 1.109814 1.773283 0.000000 19 O 3.941805 3.425095 4.884205 0.000000 20 O 3.454509 2.536375 4.305251 2.332281 0.000000 21 C 3.840858 2.976489 4.638119 1.457425 1.457430 22 H 3.446922 2.572339 4.046593 2.083614 2.083619 23 H 4.919842 4.004839 5.683865 2.083718 2.083725 21 22 23 21 C 0.000000 22 H 1.097075 0.000000 23 H 1.097876 1.864051 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): 1.8143887 0.7784034 0.7423714 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 362.9524349533 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583656584243E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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=5.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-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=5.89D-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=2.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295312 -0.000014508 0.000089162 2 6 -0.000177434 0.000020190 -0.000031495 3 6 -0.000174885 -0.000020558 -0.000034983 4 6 -0.000292631 0.000014069 0.000087591 5 1 -0.000027720 0.000003202 0.000023525 6 1 -0.000027580 -0.000002969 0.000022729 7 6 0.000111986 -0.000000379 0.000113863 8 1 0.000007582 0.000002207 0.000016520 9 6 0.000112116 0.000001196 0.000114184 10 1 0.000007598 -0.000002141 0.000016587 11 1 -0.000013548 -0.000002072 -0.000002439 12 1 -0.000014011 0.000002053 -0.000001846 13 6 -0.000028299 0.000006449 -0.000133429 14 1 -0.000014092 -0.000001570 -0.000020620 15 1 0.000011974 -0.000002325 -0.000017638 16 6 -0.000027123 -0.000007894 -0.000134861 17 1 -0.000015100 0.000001972 -0.000021193 18 1 0.000012964 0.000002399 -0.000018694 19 8 0.000267789 -0.000006221 0.000007544 20 8 0.000267392 0.000006805 0.000007162 21 6 0.000263923 0.000000085 -0.000058986 22 1 0.000032562 -0.000000007 -0.000010412 23 1 0.000011849 0.000000018 -0.000012270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295312 RMS 0.000090627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025321723 at pt 191 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.85275 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369707 -0.728772 -0.598492 2 6 0 -1.719660 -1.420366 0.349488 3 6 0 -1.716280 1.420669 0.353044 4 6 0 -2.367507 0.733006 -0.596981 5 1 0 -2.929284 -1.219152 -1.391649 6 1 0 -2.924825 1.226708 -1.389665 7 6 0 1.134067 -0.670627 -1.201742 8 1 0 0.610363 -1.446356 -1.717084 9 6 0 1.135003 0.673789 -1.199747 10 1 0 0.612379 1.451760 -1.712801 11 1 0 -1.713133 2.509505 0.374872 12 1 0 -1.719738 -2.509249 0.369017 13 6 0 -0.936572 0.769189 1.455331 14 1 0 0.114233 1.133130 1.393785 15 1 0 -1.325718 1.134071 2.428579 16 6 0 -0.936487 -0.773523 1.452039 17 1 0 0.114151 -1.137189 1.385292 18 1 0 -1.322144 -1.142531 2.425090 19 8 0 2.049761 1.165684 -0.252320 20 8 0 2.048098 -1.166583 -0.255707 21 6 0 2.676136 -0.001778 0.354999 22 1 0 2.443176 -0.003168 1.427056 23 1 0 3.741362 -0.002148 0.089268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341465 0.000000 3 C 2.439771 2.841039 0.000000 4 C 1.461780 2.439778 1.341463 0.000000 5 H 1.087519 2.129609 3.388803 2.181287 0.000000 6 H 2.181288 3.388817 2.129610 1.087517 2.445865 7 C 3.555802 3.333494 3.862040 3.820594 4.104604 8 H 3.262973 3.114547 4.233028 3.856418 3.561830 9 C 3.822522 3.864546 3.331486 3.554491 4.487592 10 H 3.858659 4.235629 3.113091 3.262114 4.447504 11 H 3.444556 3.929958 1.089059 2.128063 4.301454 12 H 2.128058 1.089059 3.929952 3.444557 2.495456 13 C 2.918210 2.574930 1.499136 2.502173 4.003710 14 H 3.688605 3.312712 2.125229 3.206600 4.749197 15 H 3.704491 3.317071 2.131320 3.224933 4.764791 16 C 2.502159 1.499128 2.574945 2.918207 3.500913 17 H 3.204957 2.125075 3.310385 3.685873 4.120755 18 H 3.226551 2.131510 3.319445 3.707200 4.142012 19 O 4.820840 4.610679 3.822897 4.451770 5.637057 20 O 4.452660 3.824483 4.608144 4.818971 5.105631 21 C 5.186347 4.619031 4.616998 5.185027 5.996125 22 H 5.271924 4.527561 4.525692 5.270802 6.187653 23 H 6.192427 5.648169 5.646223 6.191096 6.940586 6 7 8 9 10 6 H 0.000000 7 C 4.484396 0.000000 8 H 4.444101 1.068457 0.000000 9 C 4.101706 1.344417 2.244527 0.000000 10 H 3.559057 2.244519 2.898120 1.068457 0.000000 11 H 2.495467 4.550330 5.042197 3.736463 3.299275 12 H 4.301462 3.740591 3.303170 4.554371 5.046022 13 C 3.500925 3.663421 4.167237 3.368970 3.591965 14 H 4.122163 3.321199 4.071535 2.824778 3.162365 15 H 4.140618 4.742015 5.252955 4.408146 4.583468 16 C 4.003710 3.367542 3.590096 3.663024 4.167383 17 H 4.745922 2.819691 3.156984 3.317258 4.068055 18 H 4.768044 4.405631 4.580884 4.740889 5.253082 19 O 5.103311 2.260959 3.322673 1.405831 2.069036 20 O 5.634153 1.405848 2.069053 2.260957 3.322670 21 C 5.993647 2.291021 3.263090 2.291008 3.263076 22 H 6.185625 3.011619 3.915050 3.011591 3.915014 23 H 6.937967 2.985223 3.892531 2.985223 3.892536 11 12 13 14 15 11 H 0.000000 12 H 5.018762 0.000000 13 C 2.190693 3.541410 0.000000 14 H 2.504368 4.204822 1.113748 0.000000 15 H 2.501923 4.203669 1.109858 1.773206 0.000000 16 C 3.541431 2.190700 1.542715 2.177781 2.178083 17 H 4.202177 2.505696 2.177889 2.270335 2.884492 18 H 4.206380 2.500687 2.178020 2.881910 2.276608 19 O 4.044576 5.300973 3.462870 2.541060 4.310693 20 O 5.296991 4.048410 3.947546 3.427731 4.886823 21 C 5.056938 5.060762 3.854449 2.988383 4.648087 22 H 4.969459 4.972901 3.466992 2.591573 4.062132 23 H 6.011779 6.015598 4.933980 4.018293 5.695495 16 17 18 19 20 16 C 0.000000 17 H 1.113799 0.000000 18 H 1.109832 1.773176 0.000000 19 O 3.947536 3.425139 4.885297 0.000000 20 O 3.461017 2.536512 4.306481 2.332270 0.000000 21 C 3.853586 2.985703 4.644656 1.457446 1.457451 22 H 3.466438 2.590773 4.058553 2.083577 2.083582 23 H 4.932994 4.015551 5.691715 2.083753 2.083760 21 22 23 21 C 0.000000 22 H 1.097077 0.000000 23 H 1.097870 1.864125 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): 1.8210743 0.7731459 0.7364907 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 362.6691323349 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000184 -0.000001 -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) = -0.584201388190E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=7.19D-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=1.87D-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 -0.000265040 -0.000014927 0.000085162 2 6 -0.000161271 0.000020608 -0.000028860 3 6 -0.000158640 -0.000021101 -0.000032765 4 6 -0.000262238 0.000014401 0.000083557 5 1 -0.000024040 0.000003267 0.000022805 6 1 -0.000023937 -0.000003006 0.000021950 7 6 0.000105373 -0.000000212 0.000099038 8 1 0.000007507 0.000002039 0.000014406 9 6 0.000105460 0.000001293 0.000099529 10 1 0.000007529 -0.000001953 0.000014507 11 1 -0.000012153 -0.000002127 -0.000002296 12 1 -0.000012616 0.000002091 -0.000001640 13 6 -0.000027088 0.000006372 -0.000121404 14 1 -0.000013998 -0.000001517 -0.000018418 15 1 0.000010963 -0.000002301 -0.000017132 16 6 -0.000026225 -0.000007933 -0.000122629 17 1 -0.000015096 0.000001882 -0.000018928 18 1 0.000011901 0.000002420 -0.000018232 19 8 0.000240342 -0.000005737 0.000006816 20 8 0.000239983 0.000006392 0.000006023 21 6 0.000234380 0.000000047 -0.000051365 22 1 0.000028817 -0.000000021 -0.000009681 23 1 0.000010087 0.000000023 -0.000010444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265040 RMS 0.000081663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028188048 at pt 143 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.11048 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385513 -0.728795 -0.594681 2 6 0 -1.728477 -1.420385 0.348466 3 6 0 -1.724879 1.420653 0.351853 4 6 0 -2.383158 0.732988 -0.593293 5 1 0 -2.950825 -1.219175 -1.383777 6 1 0 -2.946035 1.226687 -1.382056 7 6 0 1.139788 -0.670590 -1.196695 8 1 0 0.613552 -1.446283 -1.709556 9 6 0 1.140729 0.673826 -1.194666 10 1 0 0.615577 1.451785 -1.705201 11 1 0 -1.721319 2.509491 0.373439 12 1 0 -1.728364 -2.509269 0.367925 13 6 0 -0.937860 0.769173 1.448924 14 1 0 0.112569 1.133106 1.381032 15 1 0 -1.320834 1.133937 2.424686 16 6 0 -0.937721 -0.773540 1.445580 17 1 0 0.112520 -1.137102 1.372131 18 1 0 -1.316849 -1.142524 2.421225 19 8 0 2.060208 1.165694 -0.251824 20 8 0 2.058531 -1.166564 -0.255258 21 6 0 2.689568 -0.001777 0.352434 22 1 0 2.461663 -0.003193 1.425578 23 1 0 3.753489 -0.002140 0.081544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341462 0.000000 3 C 2.439773 2.841043 0.000000 4 C 1.461785 2.439781 1.341460 0.000000 5 H 1.087530 2.129621 3.388812 2.181296 0.000000 6 H 2.181297 3.388827 2.129621 1.087528 2.445868 7 C 3.576808 3.343151 3.870092 3.839957 4.131472 8 H 3.279043 3.117887 4.235209 3.869824 3.586432 9 C 3.842097 3.872895 3.340836 3.575323 4.512209 10 H 3.872302 4.238101 3.116116 3.278021 4.467277 11 H 3.444548 3.929962 1.089058 2.128043 4.301447 12 H 2.128037 1.089057 3.929956 3.444549 2.495438 13 C 2.918207 2.574927 1.499130 2.502168 4.003717 14 H 3.689245 3.312998 2.125584 3.207290 4.749924 15 H 3.704037 3.316840 2.131220 3.224514 4.764284 16 C 2.502153 1.499121 2.574945 2.918205 3.500920 17 H 3.205500 2.125420 3.310455 3.686263 4.121389 18 H 3.226283 2.131426 3.319437 3.707004 4.141714 19 O 4.844695 4.626261 3.841395 4.477426 5.663865 20 O 4.478434 3.843219 4.623469 4.842640 5.135170 21 C 5.213639 4.640214 4.637958 5.212181 6.025821 22 H 5.301231 4.552568 4.550534 5.300009 6.218208 23 H 6.218733 5.668740 5.666561 6.217254 6.969660 6 7 8 9 10 6 H 0.000000 7 C 4.508655 0.000000 8 H 4.463484 1.068481 0.000000 9 C 4.128246 1.344417 2.244524 0.000000 10 H 3.583319 2.244516 2.898072 1.068481 0.000000 11 H 2.495452 4.556771 5.043673 3.744321 3.301601 12 H 4.301456 3.749009 3.306120 4.561302 5.047956 13 C 3.500933 3.659076 4.158259 3.364252 3.581568 14 H 4.122920 3.309557 4.056595 2.811098 3.143153 15 H 4.140190 4.735544 5.243219 4.401216 4.572383 16 C 4.003719 3.362775 3.579653 3.658650 4.158393 17 H 4.746347 2.805669 3.137422 3.305317 4.052823 18 H 4.767846 4.398538 4.569690 4.734289 5.243292 19 O 5.132603 2.260949 3.322683 1.405819 2.069085 20 O 5.660654 1.405838 2.069103 2.260947 3.322680 21 C 6.023089 2.291053 3.263164 2.291039 3.263149 22 H 6.215996 3.011492 3.914982 3.011461 3.914942 23 H 6.966761 2.985322 3.892658 2.985323 3.892666 11 12 13 14 15 11 H 0.000000 12 H 5.018768 0.000000 13 C 2.190704 3.541417 0.000000 14 H 2.504561 4.205034 1.113758 0.000000 15 H 2.502030 4.203486 1.109880 1.773093 0.000000 16 C 3.541441 2.190711 1.542717 2.177745 2.178047 17 H 4.202142 2.506018 2.177862 2.270226 2.884440 18 H 4.206452 2.500676 2.177978 2.881619 2.276467 19 O 4.061612 5.314388 3.469608 2.541767 4.312326 20 O 5.309981 4.065929 3.953438 3.428220 4.888201 21 C 5.075710 5.079948 3.867155 2.997816 4.654826 22 H 4.991785 4.995535 3.486237 2.609866 4.074134 23 H 6.030506 6.034767 4.947060 4.029112 5.703484 16 17 18 19 20 16 C 0.000000 17 H 1.113813 0.000000 18 H 1.109852 1.773056 0.000000 19 O 3.953402 3.425432 4.886469 0.000000 20 O 3.467685 2.536970 4.307822 2.332261 0.000000 21 C 3.866240 2.994983 4.651084 1.457467 1.457472 22 H 3.485634 2.609038 4.070202 2.083540 2.083544 23 H 4.946018 4.026214 5.699378 2.083787 2.083795 21 22 23 21 C 0.000000 22 H 1.097078 0.000000 23 H 1.097865 1.864199 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): 1.8277322 0.7678747 0.7306383 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 362.3825698127 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000186 -0.000001 -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) = -0.584689438049E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-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=2.29D-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 -0.000235471 -0.000015104 0.000080691 2 6 -0.000146071 0.000020711 -0.000025462 3 6 -0.000143408 -0.000021326 -0.000029800 4 6 -0.000232550 0.000014504 0.000079065 5 1 -0.000020479 0.000003290 0.000021868 6 1 -0.000020418 -0.000002996 0.000020950 7 6 0.000099562 -0.000000045 0.000083356 8 1 0.000007432 0.000001815 0.000012138 9 6 0.000099641 0.000001388 0.000083996 10 1 0.000007453 -0.000001708 0.000012285 11 1 -0.000010871 -0.000002153 -0.000002090 12 1 -0.000011333 0.000002096 -0.000001366 13 6 -0.000027094 0.000006216 -0.000108285 14 1 -0.000013850 -0.000001461 -0.000016168 15 1 0.000009779 -0.000002248 -0.000016396 16 6 -0.000026510 -0.000007881 -0.000109317 17 1 -0.000015034 0.000001792 -0.000016622 18 1 0.000010673 0.000002409 -0.000017540 19 8 0.000214586 -0.000005075 0.000005457 20 8 0.000214259 0.000005784 0.000004224 21 6 0.000205909 0.000000002 -0.000043694 22 1 0.000025057 -0.000000034 -0.000008649 23 1 0.000008736 0.000000024 -0.000008640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235471 RMS 0.000072984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031163236 at pt 143 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.36820 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401374 -0.728826 -0.590709 2 6 0 -1.737399 -1.420410 0.347565 3 6 0 -1.733546 1.420632 0.350745 4 6 0 -2.398841 0.732962 -0.589466 5 1 0 -2.972377 -1.219209 -1.375709 6 1 0 -2.967211 1.226657 -1.374297 7 6 0 1.145902 -0.670540 -1.192018 8 1 0 0.617349 -1.446193 -1.702601 9 6 0 1.146848 0.673877 -1.189941 10 1 0 0.619381 1.451831 -1.698141 11 1 0 -1.729526 2.509473 0.372046 12 1 0 -1.737085 -2.509293 0.366946 13 6 0 -0.939322 0.769155 1.442604 14 1 0 0.110688 1.133088 1.368460 15 1 0 -1.316188 1.133800 2.420813 16 6 0 -0.939136 -0.773559 1.439217 17 1 0 0.110657 -1.137038 1.359132 18 1 0 -1.311773 -1.142506 2.417398 19 8 0 2.070684 1.165708 -0.251370 20 8 0 2.068993 -1.166542 -0.254879 21 6 0 2.702798 -0.001780 0.350023 22 1 0 2.479570 -0.003235 1.424151 23 1 0 3.765486 -0.002132 0.074362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341458 0.000000 3 C 2.439775 2.841047 0.000000 4 C 1.461791 2.439784 1.341457 0.000000 5 H 1.087541 2.129630 3.388821 2.181305 0.000000 6 H 2.181306 3.388837 2.129631 1.087538 2.445872 7 C 3.598352 3.353513 3.878703 3.859805 4.158726 8 H 3.295998 3.122288 4.238115 3.883965 3.611718 9 C 3.862193 3.881862 3.350825 3.596662 4.537212 10 H 3.886724 4.241355 3.120123 3.294783 4.487665 11 H 3.444540 3.929967 1.089056 2.128022 4.301440 12 H 2.128015 1.089055 3.929961 3.444542 2.495418 13 C 2.918202 2.574924 1.499123 2.502162 4.003722 14 H 3.689922 3.313308 2.125940 3.208008 4.750690 15 H 3.703548 3.316590 2.131113 3.224064 4.763737 16 C 2.502147 1.499114 2.574944 2.918202 3.500925 17 H 3.206059 2.125765 3.310530 3.686667 4.122038 18 H 3.225999 2.131337 3.319431 3.706795 4.141395 19 O 4.868646 4.642007 3.860012 4.503136 5.690732 20 O 4.504282 3.862125 4.638917 4.866375 5.164730 21 C 5.240815 4.661316 4.658799 5.239199 6.055402 22 H 5.330080 4.577145 4.574925 5.328746 6.248322 23 H 6.245043 5.689279 5.686826 6.243393 6.998769 6 7 8 9 10 6 H 0.000000 7 C 4.533242 0.000000 8 H 4.483411 1.068504 0.000000 9 C 4.155122 1.344419 2.244523 0.000000 10 H 3.608215 2.244514 2.898027 1.068504 0.000000 11 H 2.495434 4.563646 5.045718 3.752698 3.304791 12 H 4.301449 3.758058 3.310070 4.568757 5.050546 13 C 3.500939 3.655423 4.150097 3.360280 3.572098 14 H 4.123704 3.298604 4.042376 2.798199 3.124805 15 H 4.139730 4.729701 5.234259 4.394954 4.562165 16 C 4.003725 3.358779 3.570168 3.654979 4.150223 17 H 4.746784 2.792439 3.118736 3.294067 4.038311 18 H 4.767637 4.392129 4.559400 4.728315 5.234271 19 O 5.161886 2.260939 3.322692 1.405805 2.069129 20 O 5.687165 1.405825 2.069148 2.260937 3.322688 21 C 6.052383 2.291081 3.263233 2.291066 3.263218 22 H 6.245908 3.011363 3.914917 3.011330 3.914873 23 H 6.995551 2.985415 3.892772 2.985417 3.892782 11 12 13 14 15 11 H 0.000000 12 H 5.018775 0.000000 13 C 2.190713 3.541425 0.000000 14 H 2.504728 4.205263 1.113762 0.000000 15 H 2.502153 4.203291 1.109904 1.772970 0.000000 16 C 3.541450 2.190721 1.542718 2.177715 2.178008 17 H 4.202101 2.506325 2.177842 2.270146 2.884400 18 H 4.206535 2.500671 2.177932 2.881318 2.276313 19 O 4.078719 5.327951 3.476628 2.542931 4.314218 20 O 5.323050 4.083610 3.959587 3.429065 4.889821 21 C 5.094347 5.099065 3.879834 3.007353 4.661540 22 H 5.013693 5.017787 3.505103 2.627914 4.085824 23 H 6.049126 6.053903 4.960059 4.039921 5.711355 16 17 18 19 20 16 C 0.000000 17 H 1.113820 0.000000 18 H 1.109873 1.772925 0.000000 19 O 3.959528 3.426086 4.887861 0.000000 20 O 3.474656 2.537908 4.309433 2.332254 0.000000 21 C 3.878875 3.004381 4.657475 1.457488 1.457493 22 H 3.504451 2.627068 4.081514 2.083504 2.083506 23 H 4.958971 4.036882 5.706910 2.083820 2.083828 21 22 23 21 C 0.000000 22 H 1.097080 0.000000 23 H 1.097859 1.864273 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): 1.8342865 0.7625599 0.7247976 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 362.0897228204 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000192 -0.000001 -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) = -0.585122505393E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-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=1.87D-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 -0.000206863 -0.000015067 0.000075757 2 6 -0.000131547 0.000020538 -0.000021644 3 6 -0.000128891 -0.000021275 -0.000026464 4 6 -0.000203795 0.000014409 0.000074111 5 1 -0.000017088 0.000003280 0.000020765 6 1 -0.000017072 -0.000002942 0.000019770 7 6 0.000093895 0.000000126 0.000067652 8 1 0.000007283 0.000001549 0.000009838 9 6 0.000093954 0.000001473 0.000068460 10 1 0.000007310 -0.000001421 0.000010026 11 1 -0.000009677 -0.000002154 -0.000001850 12 1 -0.000010131 0.000002078 -0.000001053 13 6 -0.000027517 0.000006002 -0.000094821 14 1 -0.000013611 -0.000001407 -0.000013966 15 1 0.000008538 -0.000002174 -0.000015501 16 6 -0.000027138 -0.000007785 -0.000095710 17 1 -0.000014900 0.000001720 -0.000014384 18 1 0.000009417 0.000002378 -0.000016720 19 8 0.000190176 -0.000004280 0.000003905 20 8 0.000189868 0.000005025 0.000002233 21 6 0.000178690 -0.000000048 -0.000036102 22 1 0.000021369 -0.000000050 -0.000007381 23 1 0.000007727 0.000000028 -0.000006920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206863 RMS 0.000064626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034354685 at pt 286 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.62591 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417285 -0.728866 -0.586563 2 6 0 -1.746461 -1.420442 0.346827 3 6 0 -1.742302 1.420606 0.349749 4 6 0 -2.414543 0.732928 -0.585497 5 1 0 -2.993914 -1.219254 -1.367450 6 1 0 -2.988310 1.226617 -1.366408 7 6 0 1.152484 -0.670474 -1.187806 8 1 0 0.621865 -1.446080 -1.696359 9 6 0 1.153435 0.673946 -1.185661 10 1 0 0.623902 1.451903 -1.691751 11 1 0 -1.737783 2.509449 0.370723 12 1 0 -1.745951 -2.509324 0.366134 13 6 0 -0.941010 0.769133 1.436425 14 1 0 0.108543 1.133078 1.356138 15 1 0 -1.311854 1.133662 2.417004 16 6 0 -0.940779 -0.773581 1.432999 17 1 0 0.108519 -1.136991 1.346339 18 1 0 -1.306960 -1.142481 2.413658 19 8 0 2.081201 1.165727 -0.250976 20 8 0 2.079496 -1.166518 -0.254593 21 6 0 2.715785 -0.001789 0.347809 22 1 0 2.496758 -0.003297 1.422803 23 1 0 3.777344 -0.002126 0.067857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341454 0.000000 3 C 2.439777 2.841052 0.000000 4 C 1.461796 2.439787 1.341453 0.000000 5 H 1.087550 2.129638 3.388830 2.181315 0.000000 6 H 2.181316 3.388846 2.129639 1.087547 2.445878 7 C 3.620518 3.364733 3.887991 3.880205 4.186412 8 H 3.313982 3.127976 4.241902 3.898956 3.637786 9 C 3.882891 3.891578 3.361589 3.618582 4.562648 10 H 3.902052 4.245561 3.125320 3.312532 4.508752 11 H 3.444532 3.929973 1.089054 2.128001 4.301434 12 H 2.127992 1.089053 3.929966 3.444534 2.495396 13 C 2.918197 2.574920 1.499116 2.502155 4.003725 14 H 3.690628 3.313641 2.126293 3.208743 4.751488 15 H 3.703027 3.316318 2.131001 3.223589 4.763154 16 C 2.502139 1.499107 2.574942 2.918198 3.500928 17 H 3.206612 2.126104 3.310594 3.687062 4.122682 18 H 3.225713 2.131247 3.319436 3.706593 4.141073 19 O 4.892696 4.657965 3.878790 4.528900 5.717643 20 O 4.530208 3.881254 4.654523 4.890172 5.194297 21 C 5.267836 4.682330 4.679503 5.266035 6.084816 22 H 5.358342 4.601189 4.598759 5.356881 6.277861 23 H 6.271351 5.709804 5.707024 6.269500 7.027904 6 7 8 9 10 6 H 0.000000 7 C 4.558182 0.000000 8 H 4.503946 1.068526 0.000000 9 C 4.182363 1.344422 2.244524 0.000000 10 H 3.633824 2.244514 2.897987 1.068526 0.000000 11 H 2.495415 4.571057 5.048462 3.761720 3.309042 12 H 4.301443 3.767893 3.315255 4.576867 5.053950 13 C 3.500943 3.652639 4.142956 3.357245 3.563791 14 H 4.124501 3.288505 4.029056 2.786278 3.107551 15 H 4.139246 4.724671 5.226289 4.389554 4.553053 16 C 4.003730 3.355741 3.561880 3.652184 4.143075 17 H 4.747208 2.780178 3.101141 3.283651 4.024671 18 H 4.767438 4.386593 4.550250 4.723140 5.226226 19 O 5.191130 2.260929 3.322699 1.405786 2.069166 20 O 5.713658 1.405808 2.069187 2.260926 3.322695 21 C 6.081465 2.291105 3.263296 2.291088 3.263280 22 H 6.275218 3.011226 3.914847 3.011190 3.914798 23 H 7.024314 2.985510 3.892880 2.985512 3.892892 11 12 13 14 15 11 H 0.000000 12 H 5.018781 0.000000 13 C 2.190723 3.541431 0.000000 14 H 2.504868 4.205514 1.113761 0.000000 15 H 2.502294 4.203077 1.109929 1.772841 0.000000 16 C 3.541459 2.190732 1.542719 2.177690 2.177967 17 H 4.202044 2.506623 2.177828 2.270090 2.884379 18 H 4.206636 2.500666 2.177883 2.881001 2.276151 19 O 4.095942 5.341714 3.484016 2.544653 4.316476 20 O 5.336232 4.101521 3.966075 3.430343 4.891781 21 C 5.112837 5.118120 3.892500 3.017012 4.668264 22 H 5.035087 5.039573 3.523505 2.645631 4.097150 23 H 6.067648 6.073038 4.972996 4.050735 5.719129 16 17 18 19 20 16 C 0.000000 17 H 1.113823 0.000000 18 H 1.109895 1.772788 0.000000 19 O 3.965987 3.427156 4.889553 0.000000 20 O 3.482015 2.539411 4.311407 2.332248 0.000000 21 C 3.891498 3.013898 4.663838 1.457509 1.457514 22 H 3.522798 2.644768 4.092408 2.083469 2.083471 23 H 4.971865 4.047556 5.714310 2.083851 2.083860 21 22 23 21 C 0.000000 22 H 1.097082 0.000000 23 H 1.097853 1.864344 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): 1.8406716 0.7571843 0.7189616 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 361.7885900584 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000199 -0.000001 -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) = -0.585502843345E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=9.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179513 -0.000014855 0.000070473 2 6 -0.000117498 0.000020169 -0.000017755 3 6 -0.000114877 -0.000021021 -0.000023144 4 6 -0.000176247 0.000014155 0.000068785 5 1 -0.000013897 0.000003255 0.000019575 6 1 -0.000013938 -0.000002855 0.000018469 7 6 0.000087851 0.000000297 0.000052713 8 1 0.000007017 0.000001258 0.000007617 9 6 0.000087889 0.000001547 0.000053682 10 1 0.000007048 -0.000001113 0.000007846 11 1 -0.000008541 -0.000002136 -0.000001611 12 1 -0.000008987 0.000002040 -0.000000723 13 6 -0.000027689 0.000005740 -0.000081717 14 1 -0.000013265 -0.000001354 -0.000011891 15 1 0.000007339 -0.000002087 -0.000014530 16 6 -0.000027403 -0.000007702 -0.000082549 17 1 -0.000014716 0.000001680 -0.000012301 18 1 0.000008259 0.000002339 -0.000015899 19 8 0.000166872 -0.000003398 0.000002558 20 8 0.000166558 0.000004181 0.000000442 21 6 0.000152914 -0.000000104 -0.000028740 22 1 0.000017847 -0.000000067 -0.000005964 23 1 0.000006975 0.000000030 -0.000005338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179513 RMS 0.000056643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037972897 at pt 286 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.88362 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001377 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.046015 -0.695332 -0.686540 2 6 0 -1.099055 -1.351105 0.112484 3 6 0 -1.094940 1.350976 0.115384 4 6 0 -2.044329 0.699634 -0.684865 5 1 0 -2.646963 -1.247120 -1.402536 6 1 0 -2.644100 1.254741 -1.399199 7 6 0 0.595012 -0.706075 -0.968253 8 1 0 0.363133 -1.407208 -1.749408 9 6 0 0.595039 0.709135 -0.965405 10 1 0 0.365986 1.412426 -1.745712 11 1 0 -0.950979 2.427774 0.029484 12 1 0 -0.956367 -2.427671 0.022935 13 6 0 -0.722603 0.768433 1.455770 14 1 0 0.268550 1.156510 1.766912 15 1 0 -1.443494 1.140406 2.212602 16 6 0 -0.723835 -0.772778 1.453685 17 1 0 0.267210 -1.163267 1.762251 18 1 0 -1.444097 -1.145641 2.210696 19 8 0 1.678119 1.164320 -0.177740 20 8 0 1.677005 -1.165026 -0.181986 21 6 0 2.340756 -0.001599 0.378009 22 1 0 2.198450 -0.003599 1.466385 23 1 0 3.382752 -0.001503 0.031054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401860 0.000000 3 C 2.394787 2.702086 0.000000 4 C 1.394967 2.394752 1.402136 0.000000 5 H 1.085476 2.168437 3.385699 2.160571 0.000000 6 H 2.160642 3.385673 2.168668 1.085423 2.501864 7 C 2.656031 2.110431 2.874312 3.003738 3.315378 8 H 2.727719 2.368076 3.634696 3.371633 3.034242 9 C 3.004240 2.876870 2.106204 2.654252 3.811639 10 H 3.373757 3.638178 2.366804 2.728202 4.033462 11 H 3.386087 3.782689 1.089769 2.166143 4.293237 12 H 2.166030 1.089667 3.782318 3.385953 2.506748 13 C 2.912647 2.537434 1.508186 2.516745 3.991932 14 H 3.847851 3.300849 2.150458 3.401375 4.931841 15 H 3.483962 3.276700 2.136388 2.991755 4.496425 16 C 2.516888 1.508003 2.537538 2.912919 3.475834 17 H 3.400963 2.150277 3.299855 3.847335 4.302942 18 H 2.993169 2.136296 3.278009 3.485626 3.809544 19 O 4.193609 3.758229 2.794749 3.785463 5.101128 20 O 3.786299 2.797828 3.755313 4.192632 4.493682 21 C 4.567087 3.704587 3.701681 4.566223 5.440496 22 H 4.809269 3.810821 3.808740 4.808699 5.766722 23 H 5.519769 4.681309 4.678252 5.518817 6.321725 6 7 8 9 10 6 H 0.000000 7 C 3.810822 0.000000 8 H 4.031386 1.074970 0.000000 9 C 3.313289 1.415212 2.268777 0.000000 10 H 3.034065 2.268247 2.819639 1.075158 0.000000 11 H 2.506751 3.634085 4.427012 2.516683 2.432416 12 H 4.293142 2.520540 2.433849 3.636375 4.429794 13 C 3.475556 3.128285 4.023109 2.757133 3.442273 14 H 4.303190 3.325195 4.352712 2.787884 3.523282 15 H 3.807839 4.205096 5.044974 3.800176 4.360787 16 C 3.992142 2.758548 3.441483 3.128496 4.024794 17 H 4.931253 2.787854 3.521429 3.324676 4.353132 18 H 4.498131 3.802223 4.360840 4.205459 5.047106 19 O 4.492406 2.301393 3.288174 1.414451 2.059560 20 O 5.099885 1.414058 2.059545 2.301494 3.287441 21 C 5.439269 2.314374 3.226861 2.314613 3.226357 22 H 5.765872 2.998658 3.959778 2.998753 3.959877 23 H 6.320342 3.044098 3.776792 3.044550 3.775841 11 12 13 14 15 11 H 0.000000 12 H 4.855453 0.000000 13 C 2.199968 3.510376 0.000000 14 H 2.474272 4.169920 1.108963 0.000000 15 H 2.581839 4.214631 1.109433 1.769179 0.000000 16 C 3.510481 2.199953 1.541212 2.192051 2.180398 17 H 4.169178 2.474081 2.192060 2.319782 2.904520 18 H 4.215465 2.582205 2.180401 2.903447 2.286048 19 O 2.924280 4.459057 2.930623 2.401795 3.931765 20 O 4.456369 2.927612 3.489788 3.342375 4.559230 21 C 4.105952 4.108883 3.337467 2.750328 4.357803 22 H 4.230267 4.232322 3.021374 2.271713 3.889646 23 H 4.968160 4.971349 4.413226 3.748660 5.418096 16 17 18 19 20 16 C 0.000000 17 H 1.108992 0.000000 18 H 1.109446 1.769176 0.000000 19 O 3.490455 3.342438 4.559472 0.000000 20 O 2.931434 2.401579 3.932757 2.329350 0.000000 21 C 3.338189 2.750489 4.358060 1.451659 1.451799 22 H 3.021845 2.272016 3.889269 2.082769 2.082773 23 H 4.413932 3.748779 5.418336 2.075696 2.075752 21 22 23 21 C 0.000000 22 H 1.097642 0.000000 23 H 1.098242 1.860847 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): 1.9037486 1.1009528 1.0258703 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 383.5227625529 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= 0.013020 0.000007 -0.004463 Rot= 0.999988 0.000008 0.004849 0.000000 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.670094525776E-02 A.U. after 17 cycles NFock= 16 Conv=0.96D-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=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.14D-06 Max=9.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.50D-07 Max=4.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.96D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=2.06D-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 -0.002450485 0.005287549 -0.002787558 2 6 0.015054649 0.002727631 -0.005176257 3 6 0.015057567 -0.002745053 -0.005202960 4 6 -0.002446701 -0.005264286 -0.002787669 5 1 -0.000580092 -0.000175676 0.000665947 6 1 -0.000578504 0.000175728 0.000666162 7 6 -0.011897052 -0.007623411 0.008265980 8 1 0.001237512 0.000755519 -0.000866373 9 6 -0.011905365 0.007617723 0.008287002 10 1 0.001241545 -0.000757746 -0.000858036 11 1 -0.000073748 -0.000069301 -0.000024841 12 1 -0.000072819 0.000066470 -0.000025928 13 6 -0.000561004 0.000122419 0.000743902 14 1 -0.000058645 -0.000042302 0.000221298 15 1 -0.000126883 0.000052140 -0.000123974 16 6 -0.000562773 -0.000122436 0.000753719 17 1 -0.000057165 0.000041937 0.000220657 18 1 -0.000125569 -0.000051076 -0.000121611 19 8 -0.000106402 -0.000428786 -0.000653061 20 8 -0.000098853 0.000432213 -0.000650775 21 6 -0.000799007 0.000000718 -0.000462791 22 1 -0.000012338 -0.000000139 -0.000027910 23 1 -0.000077870 0.000000166 -0.000054922 ------------------------------------------------------------------- Cartesian Forces: Max 0.015057567 RMS 0.004088246 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 = 0.000016602 at pt 44 Maximum DWI gradient std dev = 0.025994816 at pt 29 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 0.25772 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.048678 -0.689483 -0.689570 2 6 0 -1.082223 -1.347960 0.106524 3 6 0 -1.078102 1.347820 0.109404 4 6 0 -2.046999 0.693805 -0.687905 5 1 0 -2.655272 -1.249924 -1.393871 6 1 0 -2.652384 1.257550 -1.390528 7 6 0 0.581682 -0.714305 -0.958760 8 1 0 0.379273 -1.399300 -1.763647 9 6 0 0.581704 0.717351 -0.955890 10 1 0 0.382142 1.404526 -1.759896 11 1 0 -0.952240 2.427451 0.029346 12 1 0 -0.957586 -2.427340 0.022767 13 6 0 -0.723276 0.768569 1.456641 14 1 0 0.267956 1.155871 1.769933 15 1 0 -1.445143 1.141127 2.211163 16 6 0 -0.724506 -0.772914 1.454564 17 1 0 0.266630 -1.162631 1.765274 18 1 0 -1.445738 -1.146354 2.209278 19 8 0 1.678092 1.163974 -0.178277 20 8 0 1.676980 -1.164679 -0.182522 21 6 0 2.339852 -0.001598 0.377473 22 1 0 2.198320 -0.003599 1.466025 23 1 0 3.381812 -0.001501 0.030295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414706 0.000000 3 C 2.393947 2.695784 0.000000 4 C 1.383291 2.393891 1.414991 0.000000 5 H 1.085399 2.176070 3.390513 2.155567 0.000000 6 H 2.155629 3.390464 2.176306 1.085347 2.507477 7 C 2.644216 2.074833 2.854508 2.994345 3.309696 8 H 2.748169 2.374058 3.630280 3.380105 3.060640 9 C 2.994832 2.857077 2.070579 2.642433 3.813137 10 H 3.382212 3.633741 2.372722 2.748639 4.050427 11 H 3.381464 3.778436 1.089887 2.172205 4.295224 12 H 2.172108 1.089776 3.778076 3.381335 2.505057 13 C 2.913560 2.536011 1.508800 2.521291 3.991534 14 H 3.849842 3.295312 2.146176 3.407857 4.933839 15 H 3.482763 3.279751 2.143556 2.994482 4.491972 16 C 2.521449 1.508592 2.536138 2.913834 3.474044 17 H 3.407459 2.145973 3.294323 3.849327 4.304106 18 H 2.995928 2.143446 3.281086 3.484446 3.802155 19 O 4.193512 3.743029 2.777258 3.789074 5.107114 20 O 3.789913 2.780349 3.740099 4.192540 4.499227 21 C 4.568475 3.687370 3.684453 4.567611 5.444928 22 H 4.811863 3.797040 3.794956 4.811291 5.769722 23 H 5.521028 4.663301 4.660231 5.520077 6.327179 6 7 8 9 10 6 H 0.000000 7 C 3.812324 0.000000 8 H 4.048335 1.076119 0.000000 9 C 3.307574 1.431659 2.274569 0.000000 10 H 3.060454 2.274002 2.803831 1.076318 0.000000 11 H 2.505035 3.633167 4.430776 2.499623 2.455267 12 H 4.295131 2.503444 2.456692 3.635418 4.433504 13 C 3.473748 3.120255 4.035533 2.743338 3.460130 14 H 4.304327 3.322912 4.362050 2.778641 3.540418 15 H 3.800416 4.195123 5.057804 3.783903 4.379231 16 C 3.991747 2.744758 3.459418 3.120475 4.037161 17 H 4.933254 2.778599 3.538642 3.322399 4.362392 18 H 4.493701 3.785969 4.379359 4.195498 5.059889 19 O 4.497924 2.310671 3.281875 1.416411 2.058852 20 O 5.105865 1.416001 2.058895 2.310793 3.281087 21 C 5.443684 2.320480 3.222085 2.320739 3.221516 22 H 5.768857 2.999700 3.960770 2.999815 3.960794 23 H 6.325778 3.054021 3.766605 3.054491 3.765597 11 12 13 14 15 11 H 0.000000 12 H 4.854799 0.000000 13 C 2.200337 3.510660 0.000000 14 H 2.476981 4.170605 1.109367 0.000000 15 H 2.580292 4.214350 1.108691 1.769071 0.000000 16 C 3.510761 2.200340 1.541485 2.191951 2.180668 17 H 4.169865 2.476798 2.191963 2.318506 2.904528 18 H 4.215178 2.580707 2.180675 2.903449 2.287482 19 O 2.925427 4.459233 2.931871 2.405009 3.932498 20 O 4.456577 2.928719 3.490778 3.344006 4.560057 21 C 4.106013 4.108910 3.337741 2.751623 4.358259 22 H 4.230848 4.232879 3.021929 2.272231 3.891073 23 H 4.968281 4.971432 4.413527 3.749926 5.418605 16 17 18 19 20 16 C 0.000000 17 H 1.109400 0.000000 18 H 1.108705 1.769070 0.000000 19 O 3.491444 3.344055 4.560301 0.000000 20 O 2.932689 2.404787 3.933498 2.328657 0.000000 21 C 3.338463 2.751770 4.358516 1.450980 1.451120 22 H 3.022398 2.272517 3.890691 2.082689 2.082693 23 H 4.414235 3.750031 5.418847 2.074729 2.074784 21 22 23 21 C 0.000000 22 H 1.097716 0.000000 23 H 1.098278 1.860639 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): 1.9066439 1.1037264 1.0281548 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 383.6422662214 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= 0.000087 0.000000 -0.000107 Rot= 1.000000 0.000000 -0.000010 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) = -0.106443690166E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-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=8.51D-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=5.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.29D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.32D-07 Max=4.75D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=7.93D-08 Max=9.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.18D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.57D-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 -0.004400784 0.009004949 -0.005140395 2 6 0.029904605 0.005820298 -0.011140740 3 6 0.029953256 -0.005842423 -0.011194763 4 6 -0.004413475 -0.008975488 -0.005163900 5 1 -0.001235950 -0.000415239 0.001373346 6 1 -0.001233353 0.000415909 0.001374770 7 6 -0.023915000 -0.014310924 0.016975894 8 1 0.002388989 0.001394080 -0.001839739 9 6 -0.023949938 0.014288027 0.017039317 10 1 0.002385179 -0.001394904 -0.001832993 11 1 -0.000159671 -0.000118934 -0.000044412 12 1 -0.000148817 0.000121377 -0.000050853 13 6 -0.001105067 0.000215406 0.001505299 14 1 -0.000105913 -0.000109222 0.000496500 15 1 -0.000276038 0.000130528 -0.000272785 16 6 -0.001104214 -0.000214018 0.001515169 17 1 -0.000104309 0.000108544 0.000496575 18 1 -0.000275244 -0.000128683 -0.000269563 19 8 -0.000159721 -0.000852914 -0.001313431 20 8 -0.000163006 0.000858738 -0.001320236 21 6 -0.001709357 0.000004721 -0.001016991 22 1 -0.000019569 -0.000000342 -0.000054698 23 1 -0.000152603 0.000000516 -0.000121372 ------------------------------------------------------------------- Cartesian Forces: Max 0.029953256 RMS 0.008113097 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 = 0.000015080 at pt 13 Maximum DWI gradient std dev = 0.011051742 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.51539 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051105 -0.684577 -0.692418 2 6 0 -1.065319 -1.344659 0.100137 3 6 0 -1.061173 1.344508 0.102988 4 6 0 -2.049431 0.688915 -0.690766 5 1 0 -2.663871 -1.252953 -1.384607 6 1 0 -2.660962 1.260583 -1.381254 7 6 0 0.568186 -0.722240 -0.949050 8 1 0 0.394769 -1.390498 -1.776560 9 6 0 0.568192 0.725271 -0.946146 10 1 0 0.397602 1.395724 -1.772757 11 1 0 -0.953217 2.426862 0.029074 12 1 0 -0.958487 -2.426732 0.022448 13 6 0 -0.723892 0.768678 1.457460 14 1 0 0.267239 1.155105 1.773383 15 1 0 -1.447098 1.142087 2.209174 16 6 0 -0.725121 -0.773022 1.455389 17 1 0 0.265923 -1.161870 1.768726 18 1 0 -1.447689 -1.147300 2.207310 19 8 0 1.678017 1.163608 -0.178831 20 8 0 1.676905 -1.164309 -0.183079 21 6 0 2.338860 -0.001596 0.376886 22 1 0 2.198206 -0.003601 1.465647 23 1 0 3.380772 -0.001497 0.029428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426754 0.000000 3 C 2.393705 2.689172 0.000000 4 C 1.373494 2.393623 1.427061 0.000000 5 H 1.085200 2.183631 3.395347 2.151698 0.000000 6 H 2.151759 3.395274 2.183883 1.085148 2.513540 7 C 2.632102 2.038759 2.834263 2.984961 3.304173 8 H 2.766945 2.378224 3.623911 3.387776 3.086717 9 C 2.985425 2.836843 2.034445 2.630303 3.814688 10 H 3.389830 3.627336 2.376777 2.767356 4.066788 11 H 3.377419 3.773856 1.090232 2.177226 4.297192 12 H 2.177143 1.090105 3.773497 3.377291 2.503177 13 C 2.914690 2.534777 1.509945 2.525528 3.990972 14 H 3.852184 3.290028 2.142608 3.414136 4.935894 15 H 3.481488 3.282940 2.150798 2.996301 4.486871 16 C 2.525694 1.509706 2.534927 2.914968 3.471983 17 H 3.413745 2.142383 3.289042 3.851671 4.305287 18 H 2.997773 2.150659 3.284308 3.483192 3.793696 19 O 4.193555 3.727616 2.759585 3.792266 5.113282 20 O 3.793102 2.762703 3.724657 4.192585 4.504870 21 C 4.569646 3.669992 3.667047 4.568784 5.449410 22 H 4.814314 3.783339 3.781242 4.813743 5.772748 23 H 5.522041 4.645084 4.641984 5.521092 6.332720 6 7 8 9 10 6 H 0.000000 7 C 3.813894 0.000000 8 H 4.064725 1.077690 0.000000 9 C 3.302016 1.447515 2.279505 0.000000 10 H 3.086479 2.278896 2.786226 1.077911 0.000000 11 H 2.503122 3.631562 4.432789 2.482166 2.476803 12 H 4.297103 2.485927 2.478208 3.633737 4.435415 13 C 3.471672 3.111848 4.046274 2.729228 3.476383 14 H 4.305487 3.320638 4.370178 2.769688 3.556684 15 H 3.791922 4.184670 5.068781 3.767117 4.395796 16 C 3.991187 2.730669 3.475763 3.112059 4.047826 17 H 4.935312 2.769647 3.554986 3.320120 4.370438 18 H 4.488621 3.769223 4.396023 4.185043 5.070799 19 O 4.503550 2.319781 3.274587 1.418670 2.057654 20 O 5.112026 1.418236 2.057721 2.319921 3.273754 21 C 5.448153 2.326525 3.216500 2.326804 3.215890 22 H 5.771873 3.000695 3.960780 3.000825 3.960751 23 H 6.331305 3.063907 3.755946 3.064400 3.754916 11 12 13 14 15 11 H 0.000000 12 H 4.853601 0.000000 13 C 2.200557 3.510689 0.000000 14 H 2.479817 4.171059 1.109717 0.000000 15 H 2.578255 4.213903 1.107942 1.768908 0.000000 16 C 3.510792 2.200576 1.541702 2.191705 2.181074 17 H 4.170334 2.479625 2.191720 2.316980 2.904592 18 H 4.214718 2.578737 2.181085 2.903505 2.289388 19 O 2.926163 4.458947 2.933016 2.408632 3.933113 20 O 4.456350 2.929376 3.491651 3.345831 4.560891 21 C 4.105624 4.108456 3.337875 2.753139 4.358758 22 H 4.231118 4.233096 3.022439 2.272869 3.892772 23 H 4.967936 4.971014 4.413696 3.751426 5.419170 16 17 18 19 20 16 C 0.000000 17 H 1.109753 0.000000 18 H 1.107960 1.768908 0.000000 19 O 3.492318 3.345868 4.561141 0.000000 20 O 2.933839 2.408405 3.934124 2.327921 0.000000 21 C 3.338600 2.753275 4.359019 1.450253 1.450396 22 H 3.022905 2.273139 3.892386 2.082614 2.082618 23 H 4.414405 3.751520 5.419417 2.073696 2.073754 21 22 23 21 C 0.000000 22 H 1.097811 0.000000 23 H 1.098320 1.860428 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): 1.9097308 1.1066298 1.0304646 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 383.7779476887 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= 0.000061 0.000000 -0.000071 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168479319843E-01 A.U. after 13 cycles NFock= 12 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=1.21D-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=7.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.15D-07 Max=1.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.14D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.09D-08 Max=5.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=8.10D-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 -0.005329871 0.010220691 -0.006515608 2 6 0.040951083 0.008411110 -0.016312071 3 6 0.041001569 -0.008431098 -0.016379561 4 6 -0.005338043 -0.010182768 -0.006544701 5 1 -0.001752457 -0.000625274 0.001982917 6 1 -0.001748165 0.000626043 0.001984802 7 6 -0.033038735 -0.018574923 0.023803584 8 1 0.003064306 0.001983826 -0.002311715 9 6 -0.033068539 0.018533255 0.023881262 10 1 0.003054009 -0.001983794 -0.002300073 11 1 -0.000147160 -0.000186013 -0.000084550 12 1 -0.000131072 0.000189020 -0.000093896 13 6 -0.001359350 0.000227199 0.001887394 14 1 -0.000163776 -0.000171911 0.000771441 15 1 -0.000443577 0.000227347 -0.000490939 16 6 -0.001359915 -0.000224252 0.001903610 17 1 -0.000161519 0.000170829 0.000771857 18 1 -0.000442846 -0.000224077 -0.000486319 19 8 -0.000383818 -0.001215713 -0.001839190 20 8 -0.000386188 0.001224522 -0.001847338 21 6 -0.002568268 0.000005618 -0.001513911 22 1 -0.000024275 -0.000000508 -0.000079314 23 1 -0.000223392 0.000000871 -0.000187681 ------------------------------------------------------------------- Cartesian Forces: Max 0.041001569 RMS 0.011085715 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 = 0.000017972 at pt 19 Maximum DWI gradient std dev = 0.006528523 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.77307 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053163 -0.680669 -0.695002 2 6 0 -1.048363 -1.341093 0.093193 3 6 0 -1.044202 1.340936 0.096019 4 6 0 -2.051491 0.685023 -0.693361 5 1 0 -2.672688 -1.256213 -1.374671 6 1 0 -2.669756 1.263847 -1.371308 7 6 0 0.554471 -0.729677 -0.939046 8 1 0 0.409145 -1.380895 -1.787781 9 6 0 0.554469 0.732688 -0.936113 10 1 0 0.411919 1.386125 -1.783915 11 1 0 -0.953629 2.425934 0.028552 12 1 0 -0.958819 -2.425788 0.021880 13 6 0 -0.724411 0.768755 1.458182 14 1 0 0.266356 1.154234 1.777413 15 1 0 -1.449497 1.143331 2.206394 16 6 0 -0.725641 -0.773097 1.456119 17 1 0 0.265052 -1.161005 1.772760 18 1 0 -1.450085 -1.148527 2.204554 19 8 0 1.677856 1.163220 -0.179409 20 8 0 1.676744 -1.163919 -0.183658 21 6 0 2.337746 -0.001594 0.376235 22 1 0 2.198084 -0.003603 1.465238 23 1 0 3.379617 -0.001492 0.028450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437718 0.000000 3 C 2.393867 2.682034 0.000000 4 C 1.365693 2.393758 1.438045 0.000000 5 H 1.084902 2.190949 3.400011 2.149061 0.000000 6 H 2.149120 3.399911 2.191214 1.084851 2.520064 7 C 2.619487 2.002105 2.813281 2.975361 3.298721 8 H 2.783422 2.379911 3.615146 3.394186 3.111896 9 C 2.975811 2.815868 1.997752 2.617676 3.816097 10 H 3.396173 3.618519 2.378335 2.783746 4.082184 11 H 3.373942 3.768773 1.090860 2.181108 4.299117 12 H 2.181043 1.090718 3.768421 3.373818 2.501121 13 C 2.915924 2.533693 1.511671 2.529287 3.990155 14 H 3.854851 3.285079 2.139979 3.420132 4.938003 15 H 3.479869 3.286167 2.158008 2.996836 4.480852 16 C 2.529462 1.511402 2.533869 2.916206 3.469548 17 H 3.419750 2.139728 3.284100 3.854340 4.306472 18 H 2.998336 2.157848 3.287566 3.481595 3.783808 19 O 4.193598 3.711896 2.741723 3.794845 5.119526 20 O 3.795682 2.744858 3.708917 4.192626 4.510497 21 C 4.570424 3.652412 3.649450 4.569560 5.453823 22 H 4.816446 3.769723 3.767621 4.815874 5.775685 23 H 5.522658 4.626633 4.623511 5.521707 6.338254 6 7 8 9 10 6 H 0.000000 7 C 3.815315 0.000000 8 H 4.080164 1.079609 0.000000 9 C 3.296537 1.462367 2.283350 0.000000 10 H 3.111578 2.282705 2.767024 1.079847 0.000000 11 H 2.501029 3.628842 4.432625 2.464148 2.496189 12 H 4.299033 2.467837 2.497598 3.630945 4.435144 13 C 3.469222 3.102828 4.054900 2.714680 3.490499 14 H 4.306648 3.318325 4.376971 2.761148 3.571837 15 H 3.781999 4.173469 5.077371 3.749648 4.409805 16 C 3.990372 2.716134 3.489991 3.103038 4.056365 17 H 4.937425 2.761104 3.570233 3.317804 4.377142 18 H 4.482626 3.751786 4.410155 4.173847 5.079311 19 O 4.509156 2.328541 3.266345 1.421253 2.055900 20 O 5.118263 1.420800 2.055990 2.328692 3.265475 21 C 5.452552 2.332411 3.210131 2.332703 3.209489 22 H 5.774798 3.001538 3.959718 3.001680 3.959637 23 H 6.336822 3.073719 3.745016 3.074225 3.743979 11 12 13 14 15 11 H 0.000000 12 H 4.851730 0.000000 13 C 2.200597 3.510416 0.000000 14 H 2.482761 4.171272 1.110010 0.000000 15 H 2.575646 4.213251 1.107194 1.768699 0.000000 16 C 3.510517 2.200636 1.541854 2.191323 2.181646 17 H 4.170561 2.482562 2.191339 2.315244 2.904769 18 H 4.214051 2.576199 2.181661 2.903675 2.291859 19 O 2.926160 4.457976 2.933973 2.412792 3.933547 20 O 4.455440 2.929291 3.492337 3.347959 4.561703 21 C 4.104501 4.107265 3.337792 2.754976 4.359305 22 H 4.230841 4.232765 3.022841 2.273679 3.894820 23 H 4.966832 4.969837 4.413667 3.753261 5.419815 16 17 18 19 20 16 C 0.000000 17 H 1.110048 0.000000 18 H 1.107214 1.768699 0.000000 19 O 3.493004 3.347984 4.561959 0.000000 20 O 2.934802 2.412561 3.934571 2.327144 0.000000 21 C 3.338519 2.755100 4.359572 1.449478 1.449623 22 H 3.023305 2.273931 3.894429 2.082541 2.082544 23 H 4.414380 3.753345 5.420068 2.072619 2.072680 21 22 23 21 C 0.000000 22 H 1.097923 0.000000 23 H 1.098384 1.860210 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): 1.9131999 1.1097493 1.0328725 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 383.9397694323 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= 0.000028 0.000000 -0.000029 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245849286548E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-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=1.84D-03 Max=2.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.40D-07 Max=8.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.85D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.11D-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 -0.005235881 0.009521588 -0.006909343 2 6 0.047967466 0.010486518 -0.020469750 3 6 0.047992828 -0.010494931 -0.020533284 4 6 -0.005233574 -0.009479378 -0.006937945 5 1 -0.002091280 -0.000784119 0.002464550 6 1 -0.002085327 0.000784861 0.002466325 7 6 -0.039086846 -0.020311001 0.028611617 8 1 0.003263598 0.002450710 -0.002317989 9 6 -0.039089330 0.020245927 0.028683359 10 1 0.003246706 -0.002448691 -0.002302848 11 1 -0.000020618 -0.000288601 -0.000158371 12 1 -0.000001396 0.000291813 -0.000169267 13 6 -0.001307553 0.000176933 0.001873657 14 1 -0.000234023 -0.000216652 0.001034293 15 1 -0.000627187 0.000329320 -0.000768802 16 6 -0.001309855 -0.000172161 0.001896738 17 1 -0.000231220 0.000215358 0.001035418 18 1 -0.000626841 -0.000324482 -0.000763201 19 8 -0.000813537 -0.001491845 -0.002224278 20 8 -0.000811958 0.001503023 -0.002231047 21 6 -0.003344777 0.000005190 -0.001933620 22 1 -0.000031514 -0.000000559 -0.000101210 23 1 -0.000287883 0.000001181 -0.000245003 ------------------------------------------------------------------- Cartesian Forces: Max 0.047992828 RMS 0.012981481 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 = 0.000015274 at pt 45 Maximum DWI gradient std dev = 0.004538154 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.03073 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.054833 -0.677628 -0.697314 2 6 0 -1.031395 -1.337275 0.085736 3 6 0 -1.027231 1.337118 0.088543 4 6 0 -2.053159 0.681997 -0.695682 5 1 0 -2.681613 -1.259664 -1.364073 6 1 0 -2.678654 1.267302 -1.360704 7 6 0 0.540595 -0.736575 -0.928767 8 1 0 0.422058 -1.370660 -1.797107 9 6 0 0.540599 0.739559 -0.925813 10 1 0 0.424755 1.375903 -1.793174 11 1 0 -0.953314 2.424639 0.027729 12 1 0 -0.958423 -2.424478 0.021011 13 6 0 -0.724818 0.768801 1.458770 14 1 0 0.265269 1.153318 1.782040 15 1 0 -1.452398 1.144844 2.202720 16 6 0 -0.726049 -0.773141 1.456715 17 1 0 0.263977 -1.160094 1.777393 18 1 0 -1.452987 -1.150017 2.200902 19 8 0 1.677582 1.162815 -0.180007 20 8 0 1.676470 -1.163511 -0.184258 21 6 0 2.336502 -0.001592 0.375525 22 1 0 2.197937 -0.003605 1.464791 23 1 0 3.378338 -0.001487 0.027367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447663 0.000000 3 C 2.394314 2.674397 0.000000 4 C 1.359627 2.394176 1.448006 0.000000 5 H 1.084521 2.197997 3.404460 2.147498 0.000000 6 H 2.147555 3.404331 2.198269 1.084472 2.526970 7 C 2.606395 1.964996 2.791630 2.965508 3.293287 8 H 2.797290 2.378810 3.603911 3.399005 3.135700 9 C 2.965957 2.794215 1.960634 2.604584 3.817279 10 H 3.400920 3.607216 2.377104 2.797508 4.096323 11 H 3.370919 3.763172 1.091726 2.183984 4.300956 12 H 2.183940 1.091570 3.762831 3.370799 2.498927 13 C 2.917155 2.532739 1.513922 2.532527 3.989005 14 H 3.857776 3.280524 2.138287 3.425838 4.940104 15 H 3.477719 3.289343 2.165059 2.995977 4.473772 16 C 2.532712 1.513627 2.532943 2.917442 3.466667 17 H 3.425468 2.138009 3.279558 3.857269 4.307578 18 H 2.997504 2.164887 3.290770 3.479466 3.772346 19 O 4.193538 3.695893 2.723695 3.796780 5.125720 20 O 3.797622 2.726834 3.692908 4.192564 4.515982 21 C 4.570758 3.634660 3.631694 4.569891 5.458060 22 H 4.818202 3.756202 3.754106 4.817626 5.778423 23 H 5.522833 4.607980 4.604850 5.521876 6.343668 6 7 8 9 10 6 H 0.000000 7 C 3.816498 0.000000 8 H 4.094351 1.081725 0.000000 9 C 3.291084 1.476137 2.286095 0.000000 10 H 3.135279 2.285428 2.746567 1.081974 0.000000 11 H 2.498795 3.624903 4.430121 2.445509 2.512889 12 H 4.300881 2.449112 2.514322 3.626938 4.432532 13 C 3.466326 3.093179 4.061201 2.699698 3.502175 14 H 4.307728 3.316018 4.382390 2.753084 3.585685 15 H 3.770503 4.161486 5.083302 3.731489 4.420889 16 C 3.989226 2.701157 3.501790 3.093396 4.062575 17 H 4.939533 2.753033 3.584185 3.315498 4.382474 18 H 4.475571 3.733649 4.421375 4.161879 5.085158 19 O 4.514616 2.336892 3.257276 1.424115 2.053604 20 O 5.124450 1.423650 2.053714 2.337046 3.256382 21 C 5.456773 2.338088 3.203088 2.338387 3.202424 22 H 5.777523 3.002191 3.957596 3.002341 3.957468 23 H 6.342217 3.083396 3.734023 3.083904 3.732991 11 12 13 14 15 11 H 0.000000 12 H 4.849125 0.000000 13 C 2.200429 3.509808 0.000000 14 H 2.485721 4.171244 1.110238 0.000000 15 H 2.572459 4.212354 1.106455 1.768452 0.000000 16 C 3.509908 2.200490 1.541944 2.190843 2.182378 17 H 4.170544 2.485519 2.190861 2.313418 2.905096 18 H 4.213137 2.573086 2.182396 2.903998 2.294862 19 O 2.925230 4.456187 2.934683 2.417509 3.933762 20 O 4.453710 2.928282 3.492786 3.350450 4.562454 21 C 4.102493 4.105190 3.337455 2.757193 4.359899 22 H 4.229883 4.231753 3.023102 2.274715 3.897233 23 H 4.964806 4.967738 4.413405 3.755483 5.420539 16 17 18 19 20 16 C 0.000000 17 H 1.110278 0.000000 18 H 1.106476 1.768453 0.000000 19 O 3.493455 3.350463 4.562717 0.000000 20 O 2.935520 2.417276 3.934803 2.326331 0.000000 21 C 3.338185 2.757303 4.360173 1.448667 1.448811 22 H 3.023565 2.274948 3.896841 2.082467 2.082468 23 H 4.414122 3.755557 5.420800 2.071515 2.071579 21 22 23 21 C 0.000000 22 H 1.098046 0.000000 23 H 1.098470 1.859983 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): 1.9171132 1.1131067 1.0353990 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 384.1312264036 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000010 0.000001 0.000014 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332533103257E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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=7.17D-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=4.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.75D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004504896 0.007992787 -0.006675318 2 6 0.052012344 0.012081287 -0.023639209 3 6 0.051993668 -0.012070821 -0.023684197 4 6 -0.004491872 -0.007949517 -0.006701383 5 1 -0.002285132 -0.000896009 0.002838475 6 1 -0.002277740 0.000896573 0.002839769 7 6 -0.042746374 -0.020354741 0.031839681 8 1 0.003120110 0.002773016 -0.002041281 9 6 -0.042708069 0.020263331 0.031891318 10 1 0.003098041 -0.002768906 -0.002024760 11 1 0.000182337 -0.000403052 -0.000254492 12 1 0.000203389 0.000406404 -0.000266104 13 6 -0.001061453 0.000099264 0.001561773 14 1 -0.000312318 -0.000238434 0.001271785 15 1 -0.000814593 0.000422220 -0.001074524 16 6 -0.001064956 -0.000092291 0.001590431 17 1 -0.000309151 0.000237119 0.001274032 18 1 -0.000814989 -0.000415891 -0.001068579 19 8 -0.001400877 -0.001688982 -0.002493728 20 8 -0.001395145 0.001701640 -0.002497885 21 6 -0.004034362 0.000004152 -0.002273135 22 1 -0.000042555 -0.000000507 -0.000120109 23 1 -0.000345409 0.000001360 -0.000292560 ------------------------------------------------------------------- Cartesian Forces: Max 0.052012344 RMS 0.014098110 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 = 0.000010982 at pt 45 Maximum DWI gradient std dev = 0.003256624 at pt 35 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.28840 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056115 -0.675301 -0.699358 2 6 0 -1.014440 -1.333232 0.077830 3 6 0 -1.010292 1.333081 0.080626 4 6 0 -2.054436 0.679683 -0.697735 5 1 0 -2.690556 -1.263270 -1.352812 6 1 0 -2.687567 1.270910 -1.349439 7 6 0 0.526626 -0.742927 -0.918239 8 1 0 0.433268 -1.359986 -1.804496 9 6 0 0.526649 0.745878 -0.915273 10 1 0 0.435876 1.365247 -1.800498 11 1 0 -0.952167 2.422979 0.026564 12 1 0 -0.957194 -2.422803 0.019801 13 6 0 -0.725106 0.768818 1.459190 14 1 0 0.263940 1.152414 1.787252 15 1 0 -1.455843 1.146594 2.198082 16 6 0 -0.726338 -0.773156 1.457145 17 1 0 0.262660 -1.159195 1.782616 18 1 0 -1.456435 -1.151741 2.196286 19 8 0 1.677169 1.162394 -0.180625 20 8 0 1.676059 -1.163087 -0.184876 21 6 0 2.335120 -0.001591 0.374758 22 1 0 2.197749 -0.003607 1.464305 23 1 0 3.376925 -0.001482 0.026181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456702 0.000000 3 C 2.394936 2.666317 0.000000 4 C 1.354986 2.394768 1.457056 0.000000 5 H 1.084078 2.204766 3.408676 2.146821 0.000000 6 H 2.146874 3.408518 2.205040 1.084031 2.534184 7 C 2.592881 1.927562 2.769415 2.955388 3.287836 8 H 2.808407 2.374811 3.590287 3.402035 3.157791 9 C 2.955848 2.771986 1.923229 2.591081 3.818183 10 H 3.403874 3.593511 2.372986 2.808511 4.109026 11 H 3.368234 3.757076 1.092785 2.186020 4.302686 12 H 2.185997 1.092616 3.756752 3.368118 2.496623 13 C 2.918287 2.531894 1.516629 2.535230 3.987447 14 H 3.860884 3.276403 2.137494 3.431253 4.942123 15 H 3.474880 3.292392 2.171845 2.993672 4.465513 16 C 2.535427 1.516311 2.532128 2.918577 3.463268 17 H 3.430900 2.137188 3.275457 3.860382 4.308506 18 H 2.995225 2.171671 3.293843 3.476648 3.759201 19 O 4.193282 3.679634 2.705518 3.798063 5.131753 20 O 3.798914 2.708643 3.676660 4.192304 4.521220 21 C 4.570619 3.616765 3.613813 4.569746 5.462028 22 H 4.819541 3.742777 3.740699 4.818960 5.780867 23 H 5.522533 4.589152 4.586033 5.521569 6.348863 6 7 8 9 10 6 H 0.000000 7 C 3.817395 0.000000 8 H 4.107103 1.083942 0.000000 9 C 3.285626 1.488809 2.287816 0.000000 10 H 3.157253 2.287141 2.725237 1.084196 0.000000 11 H 2.496449 3.619730 4.425272 2.426236 2.526582 12 H 4.302618 2.429737 2.528048 3.621698 4.427579 13 C 3.462910 3.082917 4.065131 2.684305 3.511292 14 H 4.308627 3.313760 4.386512 2.745529 3.598168 15 H 3.757327 4.148726 5.086484 3.712657 4.428888 16 C 3.987673 2.685755 3.511034 3.083149 4.066417 17 H 4.941560 2.745464 3.596777 3.313246 4.386516 18 H 4.467336 3.714825 4.429515 4.149142 5.088257 19 O 4.519825 2.344797 3.247561 1.427196 2.050841 20 O 5.130475 1.426727 2.050967 2.344946 3.246654 21 C 5.460723 2.343517 3.195532 2.343813 3.194858 22 H 5.779953 3.002626 3.954519 3.002781 3.954352 23 H 6.347391 3.092875 3.723175 3.093373 3.722160 11 12 13 14 15 11 H 0.000000 12 H 4.845789 0.000000 13 C 2.200050 3.508868 0.000000 14 H 2.488629 4.170999 1.110397 0.000000 15 H 2.568722 4.211194 1.105736 1.768182 0.000000 16 C 3.508966 2.200133 1.541977 2.190306 2.183256 17 H 4.170311 2.488427 2.190324 2.311614 2.905603 18 H 4.211960 2.569421 2.183278 2.904502 2.298336 19 O 2.923253 4.453502 2.935101 2.422778 3.933733 20 O 4.451084 2.926225 3.492965 3.353344 4.563105 21 C 4.099517 4.102145 3.336841 2.759829 4.360532 22 H 4.228167 4.229984 3.023202 2.276027 3.900016 23 H 4.961759 4.964617 4.412883 3.758128 5.421335 16 17 18 19 20 16 C 0.000000 17 H 1.110439 0.000000 18 H 1.105757 1.768182 0.000000 19 O 3.493635 3.353345 4.563376 0.000000 20 O 2.935948 2.422548 3.934791 2.325486 0.000000 21 C 3.337574 2.759928 4.360814 1.447830 1.447973 22 H 3.023664 2.276241 3.899624 2.082392 2.082391 23 H 4.413605 3.758192 5.421607 2.070398 2.070464 21 22 23 21 C 0.000000 22 H 1.098175 0.000000 23 H 1.098573 1.859747 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): 1.9215037 1.1167132 1.0380565 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 384.3542509431 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000050 0.000001 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) = -0.424370643944E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=2.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.26D-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=3.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.47D-08 Max=9.57D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.00D-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 -0.003463758 0.006343688 -0.006109275 2 6 0.053989395 0.013205934 -0.025869142 3 6 0.053912654 -0.013171318 -0.025883824 4 6 -0.003442744 -0.006301198 -0.006132586 5 1 -0.002370510 -0.000968422 0.003128190 6 1 -0.002362037 0.000968661 0.003128706 7 6 -0.044611373 -0.019435700 0.033858209 8 1 0.002761729 0.002960925 -0.001629001 9 6 -0.044524041 0.019316127 0.033879956 10 1 0.002736646 -0.002955219 -0.001613290 11 1 0.000422439 -0.000510382 -0.000359838 12 1 0.000444583 0.000514084 -0.000371730 13 6 -0.000721774 0.000017265 0.001048502 14 1 -0.000394774 -0.000237286 0.001473555 15 1 -0.000994428 0.000497190 -0.001381569 16 6 -0.000725518 -0.000007714 0.001080432 17 1 -0.000391457 0.000236113 0.001477288 18 1 -0.000995882 -0.000489607 -0.001376031 19 8 -0.002093690 -0.001820909 -0.002672733 20 8 -0.002084964 0.001833952 -0.002673657 21 6 -0.004636724 0.000002805 -0.002534486 22 1 -0.000057208 -0.000000373 -0.000135971 23 1 -0.000396565 0.000001383 -0.000331705 ------------------------------------------------------------------- Cartesian Forces: Max 0.053989395 RMS 0.014669717 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 = 0.000007961 at pt 45 Maximum DWI gradient std dev = 0.002424799 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.54607 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057017 -0.673529 -0.701148 2 6 0 -0.997518 -1.329002 0.069550 3 6 0 -0.993404 1.328867 0.072347 4 6 0 -2.055330 0.677925 -0.699532 5 1 0 -2.699447 -1.266998 -1.340870 6 1 0 -2.696425 1.274638 -1.337498 7 6 0 0.512629 -0.748755 -0.907490 8 1 0 0.442647 -1.349046 -1.810032 9 6 0 0.512688 0.751664 -0.904523 10 1 0 0.445161 1.354329 -1.805977 11 1 0 -0.950139 2.420982 0.025034 12 1 0 -0.955082 -2.420791 0.018227 13 6 0 -0.725275 0.768811 1.459420 14 1 0 0.262338 1.151573 1.793019 15 1 0 -1.459849 1.148543 2.192445 16 6 0 -0.726508 -0.773145 1.457385 17 1 0 0.261071 -1.158358 1.788400 18 1 0 -1.460449 -1.153660 2.190668 19 8 0 1.676596 1.161959 -0.181261 20 8 0 1.675488 -1.162649 -0.185513 21 6 0 2.333597 -0.001590 0.373939 22 1 0 2.197505 -0.003608 1.463777 23 1 0 3.375368 -0.001477 0.024891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464977 0.000000 3 C 2.395654 2.657874 0.000000 4 C 1.351456 2.395456 1.465336 0.000000 5 H 1.083590 2.211264 3.412665 2.146841 0.000000 6 H 2.146890 3.412478 2.211534 1.083545 2.541640 7 C 2.579015 1.889931 2.746767 2.945009 3.282351 8 H 2.816783 2.367975 3.574466 3.403191 3.177987 9 C 2.945492 2.749312 1.885670 2.577242 3.818797 10 H 3.404959 3.577595 2.366055 2.816771 4.120223 11 H 3.365787 3.750548 1.093996 2.187394 4.304297 12 H 2.187392 1.093817 3.750244 3.365674 2.494232 13 C 2.919236 2.531142 1.519712 2.537396 3.985411 14 H 3.864101 3.272742 2.137529 3.436385 4.943979 15 H 3.471230 3.295249 2.178279 2.989918 4.455980 16 C 2.537606 1.519378 2.531406 2.919531 3.459279 17 H 3.436050 2.137198 3.271824 3.863606 4.309153 18 H 2.991491 2.178117 3.296719 3.473016 3.744292 19 O 4.192751 3.663152 2.687205 3.798706 5.137536 20 O 3.799567 2.690296 3.660209 4.191770 4.526124 21 C 4.569989 3.598750 3.595832 4.569109 5.465652 22 H 4.820441 3.729439 3.727394 4.819855 5.782936 23 H 5.521738 4.570170 4.567081 5.520766 6.353757 6 7 8 9 10 6 H 0.000000 7 C 3.817991 0.000000 8 H 4.118347 1.086199 0.000000 9 C 3.280148 1.500422 2.288632 0.000000 10 H 3.177323 2.287966 2.703379 1.086454 0.000000 11 H 2.494015 3.613382 4.418193 2.406359 2.537166 12 H 4.304237 2.409737 2.538664 3.615285 4.420399 13 C 3.458907 3.072080 4.066777 2.668534 3.517892 14 H 4.309241 3.311592 4.389485 2.738492 3.609336 15 H 3.742394 4.135216 5.086970 3.693186 4.433823 16 C 3.985644 2.669961 3.517754 3.072338 4.067982 17 H 4.943428 2.738409 3.608053 3.311092 4.389422 18 H 4.457827 3.695344 4.434585 4.135667 5.088666 19 O 4.524697 2.352245 3.237386 1.430430 2.047715 20 O 5.136249 1.429965 2.047853 2.352377 3.236477 21 C 5.464329 2.348667 3.187640 2.348950 3.186963 22 H 5.782007 3.002825 3.950640 3.002981 3.950442 23 H 6.352262 3.102101 3.712645 3.102574 3.711657 11 12 13 14 15 11 H 0.000000 12 H 4.841780 0.000000 13 C 2.199476 3.507621 0.000000 14 H 2.491439 4.170586 1.110484 0.000000 15 H 2.564483 4.209769 1.105044 1.767902 0.000000 16 C 3.507719 2.199581 1.541958 2.189751 2.184259 17 H 4.169912 2.491240 2.189768 2.309936 2.906305 18 H 4.210517 2.565251 2.184285 2.905206 2.302204 19 O 2.920177 4.449901 2.935197 2.428583 3.933439 20 O 4.447546 2.923068 3.492850 3.356666 4.563620 21 C 4.095548 4.098105 3.335938 2.762913 4.361193 22 H 4.225670 4.227433 3.023126 2.277656 3.903159 23 H 4.957652 4.960435 4.412084 3.761217 5.422191 16 17 18 19 20 16 C 0.000000 17 H 1.110527 0.000000 18 H 1.105063 1.767900 0.000000 19 O 3.493522 3.356657 4.563901 0.000000 20 O 2.936053 2.428359 3.934516 2.324613 0.000000 21 C 3.336674 2.763001 4.361485 1.446978 1.447118 22 H 3.023587 2.277851 3.902771 2.082317 2.082315 23 H 4.412810 3.761274 5.422475 2.069277 2.069344 21 22 23 21 C 0.000000 22 H 1.098305 0.000000 23 H 1.098691 1.859505 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): 1.9263760 1.1205716 1.0408499 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 384.6093424567 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000092 0.000001 0.000093 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518420253420E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-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=5.52D-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=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.56D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.93D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002305258 0.004880778 -0.005384176 2 6 0.054444725 0.013871438 -0.027211871 3 6 0.054299124 -0.013808715 -0.027186821 4 6 -0.002280375 -0.004839954 -0.005405105 5 1 -0.002374754 -0.001008307 0.003349945 6 1 -0.002365649 0.001008054 0.003349441 7 6 -0.045063337 -0.017995619 0.034893521 8 1 0.002286168 0.003034554 -0.001178028 9 6 -0.044921902 0.017846980 0.034878216 10 1 0.002260429 -0.003028157 -0.001165018 11 1 0.000669633 -0.000598190 -0.000464536 12 1 0.000692511 0.000602608 -0.000476536 13 6 -0.000356050 -0.000057062 0.000413093 14 1 -0.000478138 -0.000216240 0.001634235 15 1 -0.001158334 0.000549987 -0.001671670 16 6 -0.000358813 0.000069530 0.000445429 17 1 -0.000474901 0.000215340 0.001639738 18 1 -0.001161115 -0.000541486 -0.001667354 19 8 -0.002846361 -0.001897660 -0.002779469 20 8 -0.002836446 0.001909789 -0.002776786 21 6 -0.005154192 0.000001262 -0.002723453 22 1 -0.000074859 -0.000000172 -0.000148944 23 1 -0.000442102 0.000001241 -0.000363850 ------------------------------------------------------------------- Cartesian Forces: Max 0.054444725 RMS 0.014829569 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 = 0.000006224 at pt 45 Maximum DWI gradient std dev = 0.001904894 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80375 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057552 -0.672179 -0.702700 2 6 0 -0.980638 -1.324631 0.060974 3 6 0 -0.976580 1.324520 0.063786 4 6 0 -2.055858 0.676586 -0.701089 5 1 0 -2.708243 -1.270828 -1.328209 6 1 0 -2.705186 1.278466 -1.324840 7 6 0 0.498668 -0.754091 -0.896549 8 1 0 0.450168 -1.337970 -1.813873 9 6 0 0.498780 0.756950 -0.893594 10 1 0 0.452589 1.343275 -1.809774 11 1 0 -0.947215 2.418697 0.023128 12 1 0 -0.952071 -2.418487 0.016276 13 6 0 -0.725331 0.768782 1.459441 14 1 0 0.260433 1.150841 1.799311 15 1 0 -1.464433 1.150648 2.185783 16 6 0 -0.726565 -0.773112 1.457415 17 1 0 0.259177 -1.157628 1.794716 18 1 0 -1.465046 -1.155732 2.184019 19 8 0 1.675843 1.161512 -0.181916 20 8 0 1.674738 -1.162200 -0.186166 21 6 0 2.331924 -0.001590 0.373070 22 1 0 2.197191 -0.003608 1.463207 23 1 0 3.373651 -0.001473 0.023492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472629 0.000000 3 C 2.396415 2.649156 0.000000 4 C 1.348767 2.396187 1.472987 0.000000 5 H 1.083070 2.217508 3.416451 2.147396 0.000000 6 H 2.147441 3.416235 2.217765 1.083029 2.549298 7 C 2.564869 1.852219 2.723826 2.934390 3.276832 8 H 2.822524 2.358481 3.556693 3.402483 3.196238 9 C 2.934907 2.726326 1.848080 2.563140 3.819132 10 H 3.404185 3.559713 2.356502 2.822403 4.129927 11 H 3.363508 3.743669 1.095326 2.188271 4.305802 12 H 2.188289 1.095141 3.743389 3.363397 2.491766 13 C 2.919937 2.530469 1.523096 2.539033 3.982830 14 H 3.867365 3.269562 2.138320 3.441238 4.945593 15 H 3.466673 3.297860 2.184286 2.984720 4.445082 16 C 2.539254 1.522753 2.530765 2.920238 3.454630 17 H 3.440927 2.137965 3.268680 3.866881 4.309414 18 H 2.986307 2.184147 3.299339 3.468472 3.727536 19 O 4.191882 3.646477 2.668762 3.798722 5.143003 20 O 3.799594 2.671794 3.643588 4.190898 4.530627 21 C 4.568858 3.580629 3.577768 4.567972 5.468875 22 H 4.820889 3.716175 3.714179 4.820297 5.784559 23 H 5.520432 4.551042 4.548009 5.519452 6.358285 6 7 8 9 10 6 H 0.000000 7 C 3.818299 0.000000 8 H 4.128093 1.088462 0.000000 9 C 3.274653 1.511044 2.288660 0.000000 10 H 3.195451 2.288022 2.681249 1.088714 0.000000 11 H 2.491507 3.605963 4.409059 2.385934 2.544703 12 H 4.305748 2.389165 2.546220 3.607801 4.411166 13 C 3.454247 3.060720 4.066299 2.652425 3.522116 14 H 4.309466 3.309559 4.391501 2.731976 3.619316 15 H 3.725625 4.120991 5.084896 3.673114 4.435826 16 C 3.983071 2.653810 3.522087 3.061013 4.067435 17 H 4.945061 2.731869 3.618137 3.309082 4.391386 18 H 4.446949 3.675240 4.436710 4.121488 5.086525 19 O 4.529169 2.359232 3.226915 1.433749 2.044337 20 O 5.141708 1.433295 2.044480 2.359336 3.226012 21 C 5.467533 2.353511 3.179566 2.353771 3.178895 22 H 5.783616 3.002774 3.946120 3.002925 3.945901 23 H 6.356768 3.111018 3.702552 3.111452 3.701596 11 12 13 14 15 11 H 0.000000 12 H 4.837192 0.000000 13 C 2.198737 3.506112 0.000000 14 H 2.494132 4.170070 1.110501 0.000000 15 H 2.559793 4.208087 1.104385 1.767632 0.000000 16 C 3.506211 2.198862 1.541896 2.189213 2.185365 17 H 4.169413 2.493940 2.189229 2.308474 2.907215 18 H 4.208817 2.560625 2.185394 2.906124 2.306381 19 O 2.915989 4.445403 2.934949 2.434904 3.932868 20 O 4.443114 2.918795 3.492427 3.360436 4.563967 21 C 4.090599 4.093081 3.334739 2.766466 4.361869 22 H 4.222402 4.224109 3.022869 2.279638 3.906649 23 H 4.952484 4.955187 4.410997 3.764769 5.423093 16 17 18 19 20 16 C 0.000000 17 H 1.110545 0.000000 18 H 1.104402 1.767627 0.000000 19 O 3.493099 3.360421 4.564258 0.000000 20 O 2.935814 2.434692 3.933962 2.323716 0.000000 21 C 3.335476 2.766546 4.362173 1.446118 1.446255 22 H 3.023329 2.279815 3.906269 2.082243 2.082240 23 H 4.411727 3.764821 5.423391 2.068158 2.068224 21 22 23 21 C 0.000000 22 H 1.098433 0.000000 23 H 1.098818 1.859258 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): 1.9317162 1.1246813 1.0437803 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 384.8962087517 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000135 0.000001 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) = -0.612386066447E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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=9.89D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-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=8.26D-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 -0.001132632 0.003686846 -0.004589447 2 6 0.053662499 0.014084170 -0.027706923 3 6 0.053440138 -0.013990376 -0.027634982 4 6 -0.001108587 -0.003648024 -0.004608320 5 1 -0.002316584 -0.001021166 0.003512542 6 1 -0.002307386 0.001020233 0.003510820 7 6 -0.044319118 -0.016269353 0.035058779 8 1 0.001764346 0.003015594 -0.000747381 9 6 -0.044120916 0.016091703 0.035001123 10 1 0.001740133 -0.003009620 -0.000738512 11 1 0.000902443 -0.000658763 -0.000561098 12 1 0.000925947 0.000664306 -0.000573198 13 6 -0.000007291 -0.000118325 -0.000281581 14 1 -0.000559590 -0.000179425 0.001751703 15 1 -0.001300540 0.000579102 -0.001931782 16 6 -0.000007678 0.000134020 -0.000251979 17 1 -0.000556666 0.000178891 0.001759174 18 1 -0.001304864 -0.000570081 -0.001929554 19 8 -0.003618380 -0.001924806 -0.002825066 20 8 -0.003609301 0.001934546 -0.002818449 21 6 -0.005588805 -0.000000494 -0.002846723 22 1 -0.000094840 0.000000084 -0.000159202 23 1 -0.000482331 0.000000936 -0.000389943 ------------------------------------------------------------------- Cartesian Forces: Max 0.053662499 RMS 0.014643179 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= -0.0010568547 Current lowest Hessian eigenvalue = 0.0006211092 Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005342 at pt 67 Maximum DWI gradient std dev = 0.001579348 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06143 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057730 -0.671141 -0.704027 2 6 0 -0.963803 -1.320164 0.052174 3 6 0 -0.959828 1.320088 0.055018 4 6 0 -2.056028 0.675561 -0.702422 5 1 0 -2.716924 -1.274752 -1.314753 6 1 0 -2.713833 1.282385 -1.311392 7 6 0 0.484801 -0.758970 -0.885442 8 1 0 0.455873 -1.326834 -1.816223 9 6 0 0.484984 0.761768 -0.882513 10 1 0 0.458209 1.332159 -1.812096 11 1 0 -0.943394 2.416182 0.020838 12 1 0 -0.948160 -2.415947 0.013939 13 6 0 -0.725285 0.768736 1.459237 14 1 0 0.258187 1.150256 1.806110 15 1 0 -1.469617 1.152867 2.178063 16 6 0 -0.726518 -0.773060 1.457220 17 1 0 0.256942 -1.157045 1.801548 18 1 0 -1.470250 -1.157917 2.176301 19 8 0 1.674890 1.161055 -0.182589 20 8 0 1.673787 -1.161740 -0.186837 21 6 0 2.330087 -0.001591 0.372153 22 1 0 2.196790 -0.003607 1.462590 23 1 0 3.371753 -0.001470 0.021973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479780 0.000000 3 C 2.397192 2.640256 0.000000 4 C 1.346704 2.396934 1.480130 0.000000 5 H 1.082529 2.223507 3.420065 2.148360 0.000000 6 H 2.148401 3.419822 2.223742 1.082491 2.557141 7 C 2.550507 1.814529 2.700722 2.923558 3.271296 8 H 2.825795 2.346579 3.537224 3.399969 3.212604 9 C 2.924121 2.703159 1.810571 2.548845 3.819222 10 H 3.401614 3.540118 2.344587 2.825577 4.138212 11 H 3.361359 3.736533 1.096750 2.188794 4.307226 12 H 2.188828 1.096561 3.736279 3.361245 2.489232 13 C 2.920337 2.529866 1.526706 2.540144 3.979634 14 H 3.870626 3.266883 2.139796 3.445818 4.946891 15 H 3.461116 3.300172 2.189787 2.978068 4.432704 16 C 2.540374 1.526362 2.530192 2.920643 3.449238 17 H 3.445534 2.139423 3.266050 3.870160 4.309183 18 H 2.979659 2.189686 3.301648 3.462921 3.708814 19 O 4.190619 3.629636 2.650187 3.798116 5.148104 20 O 3.798998 2.653130 3.626829 4.189633 4.534678 21 C 4.567209 3.562405 3.559628 4.566318 5.471646 22 H 4.820868 3.702963 3.701036 4.820270 5.785673 23 H 5.518589 4.531767 4.528820 5.517602 6.362395 6 7 8 9 10 6 H 0.000000 7 C 3.818353 0.000000 8 H 4.136413 1.090715 0.000000 9 C 3.269160 1.520742 2.287996 0.000000 10 H 3.211702 2.287404 2.658998 1.090957 0.000000 11 H 2.488933 3.597593 4.398058 2.365035 2.549361 12 H 4.307176 2.368087 2.550876 3.599362 4.400065 13 C 3.448847 3.048888 4.063888 2.636018 3.524163 14 H 4.309197 3.307711 4.392762 2.725995 3.628293 15 H 3.706905 4.106085 5.080428 3.652471 4.435090 16 C 3.979886 2.637340 3.524223 3.049227 4.064967 17 H 4.946384 2.725857 3.627212 3.307269 4.392615 18 H 4.434589 3.654539 4.436071 4.106638 5.082002 19 O 4.533189 2.365758 3.216264 1.437080 2.040805 20 O 5.146802 1.436649 2.040948 2.365819 3.215374 21 C 5.470288 2.358018 3.171425 2.358243 3.170767 22 H 5.784718 3.002455 3.941108 3.002596 3.940876 23 H 6.360857 3.119568 3.692954 3.119946 3.692034 11 12 13 14 15 11 H 0.000000 12 H 4.832136 0.000000 13 C 2.197872 3.504392 0.000000 14 H 2.496710 4.169527 1.110448 0.000000 15 H 2.554700 4.206160 1.103765 1.767389 0.000000 16 C 3.504496 2.198014 1.541798 2.188724 2.186551 17 H 4.168894 2.496527 2.188738 2.307306 2.908343 18 H 4.206873 2.555587 2.186583 2.907267 2.310785 19 O 2.910694 4.440040 2.934339 2.441739 3.932006 20 O 4.437824 2.913409 3.491682 3.364682 4.564115 21 C 4.084694 4.087094 3.333235 2.770515 4.362549 22 H 4.218386 4.220033 3.022423 2.282014 3.910482 23 H 4.946265 4.948880 4.409610 3.768808 5.424028 16 17 18 19 20 16 C 0.000000 17 H 1.110494 0.000000 18 H 1.103779 1.767379 0.000000 19 O 3.492354 3.364663 4.564416 0.000000 20 O 2.935210 2.441546 3.933116 2.322799 0.000000 21 C 3.333972 2.770591 4.362866 1.445256 1.445388 22 H 3.022881 2.282174 3.910114 2.082170 2.082166 23 H 4.410341 3.768858 5.424342 2.067040 2.067104 21 22 23 21 C 0.000000 22 H 1.098556 0.000000 23 H 1.098951 1.859011 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): 1.9375026 1.1290438 1.0468486 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 385.2143493228 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000178 0.000001 0.000155 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) = -0.704260394822E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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=9.86D-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=2.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=7.43D-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 -0.000001750 0.002748498 -0.003767557 2 6 0.051762486 0.013840264 -0.027372864 3 6 0.051459040 -0.013713603 -0.027249575 4 6 0.000016533 -0.002711695 -0.003784424 5 1 -0.002208420 -0.001010648 0.003618904 6 1 -0.002199764 0.001008819 0.003615814 7 6 -0.042482734 -0.014368980 0.034388691 8 1 0.001246930 0.002923208 -0.000371630 9 6 -0.042227913 0.014163650 0.034285425 10 1 0.001226033 -0.002918822 -0.000367846 11 1 0.001105600 -0.000687009 -0.000643392 12 1 0.001129763 0.000694058 -0.000655674 13 6 0.000295523 -0.000163991 -0.000984588 14 1 -0.000636651 -0.000131048 0.001825146 15 1 -0.001416591 0.000584085 -0.002151738 16 6 0.000299024 0.000183218 -0.000960942 17 1 -0.000634272 0.000130939 0.001834690 18 1 -0.001422613 -0.000574987 -0.002152490 19 8 -0.004371507 -0.001904265 -0.002814921 20 8 -0.004365274 0.001910008 -0.002804015 21 6 -0.005939864 -0.000002555 -0.002909788 22 1 -0.000116537 0.000000388 -0.000166870 23 1 -0.000517041 0.000000469 -0.000410358 ------------------------------------------------------------------- Cartesian Forces: Max 0.051762486 RMS 0.014135511 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 = 0.000005088 at pt 29 Maximum DWI gradient std dev = 0.001387358 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31912 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057549 -0.670336 -0.705137 2 6 0 -0.947012 -1.315651 0.043220 3 6 0 -0.943152 1.315622 0.046113 4 6 0 -2.055843 0.674768 -0.703538 5 1 0 -2.725493 -1.278776 -1.300380 6 1 0 -2.722370 1.286400 -1.297034 7 6 0 0.471086 -0.763419 -0.874194 8 1 0 0.459856 -1.315658 -1.817297 9 6 0 0.471363 0.766145 -0.871306 10 1 0 0.462117 1.320994 -1.813163 11 1 0 -0.938672 2.413500 0.018154 12 1 0 -0.943340 -2.413234 0.011206 13 6 0 -0.725145 0.768675 1.458794 14 1 0 0.255551 1.149855 1.813426 15 1 0 -1.475447 1.155162 2.169219 16 6 0 -0.726376 -0.772992 1.456784 17 1 0 0.254314 -1.156643 1.808905 18 1 0 -1.476107 -1.160177 2.167447 19 8 0 1.673712 1.160587 -0.183284 20 8 0 1.672609 -1.161272 -0.187529 21 6 0 2.328065 -0.001592 0.371182 22 1 0 2.196281 -0.003605 1.461920 23 1 0 3.369644 -0.001469 0.020316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486526 0.000000 3 C 2.397975 2.631277 0.000000 4 C 1.345106 2.397690 1.486859 0.000000 5 H 1.081972 2.229263 3.423548 2.149648 0.000000 6 H 2.149684 3.423279 2.229465 1.081938 2.565180 7 C 2.535989 1.776966 2.677582 2.912538 3.265784 8 H 2.826776 2.332552 3.516300 3.395732 3.227230 9 C 2.913157 2.679929 1.773256 2.534416 3.819122 10 H 3.397327 3.519048 2.330605 2.826482 4.145191 11 H 3.359328 3.729245 1.098244 2.189087 4.308615 12 H 2.189133 1.098056 3.729019 3.359208 2.486629 13 C 2.920385 2.529326 1.530473 2.540719 3.975737 14 H 3.873846 3.264737 2.141907 3.450124 4.947793 15 H 3.454448 3.302126 2.194691 2.969911 4.418686 16 C 2.540956 1.530138 2.529682 2.920698 3.442998 17 H 3.449872 2.141522 3.263963 3.873404 4.308343 18 H 2.971491 2.194643 3.303586 3.456251 3.687934 19 O 4.188904 3.612652 2.631470 3.796875 5.152805 20 O 3.797764 2.634292 3.609958 4.187919 4.538232 21 C 4.565007 3.544071 3.541410 4.564113 5.473917 22 H 4.820346 3.689779 3.687942 4.819747 5.786210 23 H 5.516166 4.512330 4.509502 5.515176 6.366039 6 7 8 9 10 6 H 0.000000 7 C 3.818208 0.000000 8 H 4.143421 1.092949 0.000000 9 C 3.263715 1.529567 2.286687 0.000000 10 H 3.226228 2.286159 2.636656 1.093178 0.000000 11 H 2.486294 3.588387 4.385360 2.343740 2.551373 12 H 4.308565 2.346577 2.552852 3.590079 4.387265 13 C 3.442606 3.036629 4.059735 2.619352 3.524252 14 H 4.308320 3.306111 4.393478 2.720587 3.636496 15 H 3.686048 4.090514 5.073723 3.631280 4.431820 16 C 3.976002 2.620585 3.524378 3.037026 4.060769 17 H 4.947319 2.720411 3.635503 3.305716 4.393318 18 H 4.420581 3.633257 4.432868 4.091134 5.075252 19 O 4.536717 2.371807 3.205501 1.440348 2.037204 20 O 5.151499 1.439949 2.037340 2.371810 3.204625 21 C 5.472546 2.362141 3.163292 2.362316 3.162651 22 H 5.785246 3.001840 3.935724 3.001967 3.935487 23 H 6.364484 3.127676 3.683854 3.127980 3.682970 11 12 13 14 15 11 H 0.000000 12 H 4.826742 0.000000 13 C 2.196927 3.502523 0.000000 14 H 2.499194 4.169046 1.110328 0.000000 15 H 2.549240 4.203999 1.103190 1.767193 0.000000 16 C 3.502636 2.197081 1.541668 2.188313 2.187795 17 H 4.168444 2.499024 2.188325 2.306502 2.909698 18 H 4.204696 2.550171 2.187830 2.908646 2.315340 19 O 2.904293 4.433846 2.933348 2.449111 3.930840 20 O 4.431714 2.906905 3.490602 3.369448 4.564032 21 C 4.077851 4.080158 3.331412 2.775105 4.363223 22 H 4.213643 4.215223 3.021781 2.284832 3.914665 23 H 4.938995 4.941511 4.407907 3.773376 5.424988 16 17 18 19 20 16 C 0.000000 17 H 1.110375 0.000000 18 H 1.103200 1.767179 0.000000 19 O 3.491271 3.369431 4.564345 0.000000 20 O 2.934222 2.448945 3.931962 2.321864 0.000000 21 C 3.332146 2.775182 4.363555 1.444393 1.444520 22 H 3.022236 2.284979 3.914315 2.082095 2.082092 23 H 4.408636 3.773428 5.425319 2.065918 2.065979 21 22 23 21 C 0.000000 22 H 1.098672 0.000000 23 H 1.099088 1.858766 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): 1.9437126 1.1336670 1.0500583 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 385.5635029853 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000222 0.000001 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) = -0.792109765703E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-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=9.81D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.13D-09 Max=6.32D-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 0.001053290 0.002020791 -0.002935405 2 6 0.048763125 0.013124008 -0.026206914 3 6 0.048379508 -0.012964479 -0.026031530 4 6 0.001060849 -0.001985842 -0.002949955 5 1 -0.002058241 -0.000978380 0.003667061 6 1 -0.002050872 0.000975412 0.003662519 7 6 -0.039582103 -0.012337881 0.032863178 8 1 0.000769927 0.002772139 -0.000070389 9 6 -0.039275085 0.012108155 0.032714068 10 1 0.000753613 -0.002770419 -0.000072120 11 1 0.001267627 -0.000679370 -0.000705986 12 1 0.001292528 0.000688190 -0.000718555 13 6 0.000530015 -0.000192347 -0.001652925 14 1 -0.000706939 -0.000075007 0.001853896 15 1 -0.001502496 0.000564652 -0.002321763 16 6 0.000538974 0.000215433 -0.001638353 17 1 -0.000705328 0.000075352 0.001865510 18 1 -0.001510299 -0.000555945 -0.002326387 19 8 -0.005066640 -0.001834709 -0.002749669 20 8 -0.005065082 0.001834732 -0.002734029 21 6 -0.006201535 -0.000005060 -0.002915520 22 1 -0.000139437 0.000000728 -0.000171900 23 1 -0.000545398 -0.000000153 -0.000424832 ------------------------------------------------------------------- Cartesian Forces: Max 0.048763125 RMS 0.013307174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005222 at pt 29 Maximum DWI gradient std dev = 0.001307935 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.57682 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056992 -0.669704 -0.706028 2 6 0 -0.930263 -1.311150 0.034174 3 6 0 -0.926554 1.311183 0.037139 4 6 0 -2.055287 0.674148 -0.704434 5 1 0 -2.733982 -1.282919 -1.284894 6 1 0 -2.730831 1.290528 -1.281570 7 6 0 0.457593 -0.767449 -0.862828 8 1 0 0.462230 -1.304399 -1.817317 9 6 0 0.457988 0.770089 -0.860002 10 1 0 0.464433 1.309734 -1.813199 11 1 0 -0.933019 2.410728 0.015059 12 1 0 -0.937580 -2.410420 0.008056 13 6 0 -0.724927 0.768602 1.458090 14 1 0 0.252450 1.149675 1.821305 15 1 0 -1.482007 1.157492 2.159141 16 6 0 -0.726154 -0.772910 1.456083 17 1 0 0.251218 -1.156461 1.816839 18 1 0 -1.482705 -1.162472 2.157340 19 8 0 1.672273 1.160112 -0.184004 20 8 0 1.671170 -1.160798 -0.188244 21 6 0 2.325819 -0.001594 0.370149 22 1 0 2.195636 -0.003601 1.461187 23 1 0 3.367277 -0.001472 0.018489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492940 0.000000 3 C 2.398771 2.622337 0.000000 4 C 1.343854 2.398463 1.493245 0.000000 5 H 1.081403 2.234756 3.426942 2.151203 0.000000 6 H 2.151235 3.426653 2.234912 1.081374 2.573451 7 C 2.521365 1.739647 2.654527 2.901354 3.260368 8 H 2.825647 2.316701 3.494138 3.389845 3.240325 9 C 2.902040 2.656755 1.736261 2.519912 3.818906 10 H 3.391399 3.496712 2.314864 2.825300 4.151002 11 H 3.357431 3.721928 1.099786 2.189261 4.310032 12 H 2.189314 1.099605 3.721733 3.357301 2.483956 13 C 2.920023 2.528847 1.534325 2.540726 3.971020 14 H 3.876993 3.263174 2.144618 3.454147 4.948208 15 H 3.446512 3.303649 2.198873 2.960123 4.402774 16 C 2.540966 1.534011 2.529231 2.920343 3.435759 17 H 3.453929 2.144229 3.262475 3.876584 4.306757 18 H 2.961672 2.198893 3.305076 3.448299 3.664583 19 O 4.186664 3.595543 2.612591 3.794959 5.157077 20 O 3.795849 2.615250 3.593001 4.185685 4.541246 21 C 4.562188 3.525604 3.523097 4.561298 5.475632 22 H 4.819270 3.676587 3.674867 4.818672 5.786082 23 H 5.513090 4.492701 4.490034 5.512103 6.369166 6 7 8 9 10 6 H 0.000000 7 C 3.817939 0.000000 8 H 4.149254 1.095165 0.000000 9 C 3.258395 1.537540 2.284726 0.000000 10 H 3.239245 2.284281 2.614138 1.095374 0.000000 11 H 2.483590 3.578449 4.371098 2.322139 2.550997 12 H 4.309977 2.324716 2.552398 3.580052 4.372889 13 C 3.435374 3.023983 4.054007 2.602469 3.522604 14 H 4.306697 3.304848 4.393866 2.715831 3.644198 15 H 3.662751 4.074279 5.064898 3.609555 4.426205 16 C 3.971303 2.603582 3.522767 3.024448 4.055011 17 H 4.947777 2.715610 3.643282 3.304515 4.393717 18 H 4.404671 3.611401 4.427280 4.074976 5.066392 19 O 4.539712 2.377339 3.194641 1.443461 2.033603 20 O 5.155771 1.443107 2.033725 2.377266 3.193779 21 C 5.474254 2.365805 3.155198 2.365916 3.154576 22 H 5.785115 3.000883 3.930059 3.000989 3.929824 23 H 6.367601 3.135236 3.675202 3.135445 3.674350 11 12 13 14 15 11 H 0.000000 12 H 4.821156 0.000000 13 C 2.195955 3.500572 0.000000 14 H 2.501623 4.168731 1.110138 0.000000 15 H 2.543438 4.201615 1.102668 1.767070 0.000000 16 C 3.500700 2.196115 1.541514 2.188010 2.189077 17 H 4.168173 2.501469 2.188019 2.306140 2.911292 18 H 4.202295 2.544397 2.189115 2.910276 2.319965 19 O 2.896759 4.426841 2.931949 2.457086 3.929354 20 O 4.424809 2.899253 3.489167 3.374810 4.563684 21 C 4.070063 4.072263 3.329245 2.780312 4.363888 22 H 4.208177 4.209680 3.020927 2.288166 3.919227 23 H 4.930646 4.933046 4.405860 3.778549 5.425970 16 17 18 19 20 16 C 0.000000 17 H 1.110185 0.000000 18 H 1.102673 1.767050 0.000000 19 O 3.489830 3.374800 4.564009 0.000000 20 O 2.932820 2.456957 3.930483 2.320914 0.000000 21 C 3.329973 2.780395 4.364235 1.443527 1.443648 22 H 3.021377 2.288304 3.918903 2.082016 2.082016 23 H 4.406583 3.778609 5.426319 2.064781 2.064838 21 22 23 21 C 0.000000 22 H 1.098779 0.000000 23 H 1.099227 1.858528 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): 1.9503281 1.1385698 1.0534185 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 385.9440189354 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000267 0.000001 0.000201 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873949954681E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.30D-09 Max=5.01D-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 0.002005139 0.001455101 -0.002095514 2 6 0.044621289 0.011910044 -0.024189508 3 6 0.044166336 -0.011720568 -0.023966682 4 6 0.001997129 -0.001421741 -0.002107020 5 1 -0.001870741 -0.000923594 0.003650255 6 1 -0.001865507 0.000919225 0.003644270 7 6 -0.035596447 -0.010184058 0.030422900 8 1 0.000359100 0.002571761 0.000145640 9 6 -0.035248407 0.009936306 0.030232481 10 1 0.000348023 -0.002573576 0.000138503 11 1 0.001378877 -0.000633060 -0.000743612 12 1 0.001404533 0.000643716 -0.000756525 13 6 0.000675039 -0.000201100 -0.002247199 14 1 -0.000767940 -0.000014924 0.001836351 15 1 -0.001553719 0.000520005 -0.002430561 16 6 0.000690965 0.000228409 -0.002244512 17 1 -0.000767315 0.000015727 0.001849897 18 1 -0.001563281 -0.000512160 -0.002439889 19 8 -0.005659741 -0.001711207 -0.002625512 20 8 -0.005664319 0.001703686 -0.002604594 21 6 -0.006360119 -0.000008162 -0.002862787 22 1 -0.000163114 0.000001091 -0.000174025 23 1 -0.000565782 -0.000000921 -0.000432360 ------------------------------------------------------------------- Cartesian Forces: Max 0.044621289 RMS 0.012144549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005559 at pt 19 Maximum DWI gradient std dev = 0.001351591 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.83450 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056020 -0.669203 -0.706679 2 6 0 -0.913555 -1.306738 0.025106 3 6 0 -0.910038 1.306851 0.028167 4 6 0 -2.054322 0.673660 -0.705088 5 1 0 -2.742452 -1.287215 -1.267981 6 1 0 -2.739283 1.294800 -1.264688 7 6 0 0.444419 -0.771044 -0.851380 8 1 0 0.463115 -1.292951 -1.816508 9 6 0 0.444957 0.773584 -0.848636 10 1 0 0.465279 1.298267 -1.812432 11 1 0 -0.926360 2.407957 0.011517 12 1 0 -0.930798 -2.407595 0.004452 13 6 0 -0.724649 0.768522 1.457094 14 1 0 0.248759 1.149766 1.829855 15 1 0 -1.489452 1.159810 2.147632 16 6 0 -0.725868 -0.772819 1.455085 17 1 0 0.247528 -1.156547 1.825457 18 1 0 -1.490199 -1.164756 2.145774 19 8 0 1.670522 1.159631 -0.184756 20 8 0 1.669416 -1.160320 -0.188989 21 6 0 2.323288 -0.001598 0.369036 22 1 0 2.194807 -0.003595 1.460371 23 1 0 3.364580 -0.001478 0.016447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499062 0.000000 3 C 2.399597 2.613593 0.000000 4 C 1.342865 2.399272 1.499326 0.000000 5 H 1.080827 2.239937 3.430295 2.152999 0.000000 6 H 2.153027 3.429992 2.240034 1.080804 2.582019 7 C 2.506693 1.702730 2.631693 2.890031 3.255172 8 H 2.822557 2.299338 3.470929 3.382351 3.252165 9 C 2.890791 2.633765 1.699756 2.505391 3.818681 10 H 3.383870 3.473295 2.297689 2.822186 4.155802 11 H 3.355719 3.714742 1.101353 2.189431 4.311567 12 H 2.189484 1.101186 3.714580 3.355575 2.481215 13 C 2.919164 2.528434 1.538181 2.540090 3.965302 14 H 3.880034 3.262285 2.147922 3.457860 4.948011 15 H 3.437060 3.304637 2.202152 2.948462 4.384558 16 C 2.540328 1.537900 2.528842 2.919493 3.427288 17 H 3.457680 2.147542 3.261678 3.879669 4.304232 18 H 2.949952 2.202252 3.306009 3.438812 3.638250 19 O 4.183796 3.578333 2.593511 3.792278 5.160889 20 O 3.793162 2.595962 3.575987 4.182830 4.543667 21 C 4.558641 3.506969 3.504659 4.557761 5.476711 22 H 4.817538 3.663343 3.661768 4.816947 5.785163 23 H 5.509235 4.472831 4.470372 5.508259 6.371712 6 7 8 9 10 6 H 0.000000 7 C 3.817655 0.000000 8 H 4.154071 1.097365 0.000000 9 C 3.253329 1.544630 2.282032 0.000000 10 H 3.251039 2.281689 2.591222 1.097547 0.000000 11 H 2.480828 3.567867 4.355346 2.300337 2.548503 12 H 4.311503 2.302601 2.549769 3.569364 4.357007 13 C 3.426924 3.010986 4.046841 2.585419 3.519426 14 H 4.304140 3.304060 4.394176 2.711885 3.651738 15 H 3.636512 4.057354 5.054004 3.587301 4.418399 16 C 3.965608 2.586378 3.519594 3.011531 4.047826 17 H 4.947639 2.711611 3.650890 3.303809 4.394060 18 H 4.386442 3.588968 4.419452 4.058138 5.055470 19 O 4.542125 2.382272 3.183646 1.446297 2.030064 20 O 5.159590 1.446000 2.030166 2.382104 3.182792 21 C 5.475338 2.368884 3.147132 2.368915 3.146530 22 H 5.784204 2.999504 3.924173 2.999582 3.923946 23 H 6.370147 3.142084 3.666895 3.142178 3.666071 11 12 13 14 15 11 H 0.000000 12 H 4.815559 0.000000 13 C 2.195023 3.498626 0.000000 14 H 2.504058 4.168725 1.109875 0.000000 15 H 2.537307 4.199010 1.102212 1.767048 0.000000 16 C 3.498774 2.195182 1.541343 2.187849 2.190373 17 H 4.168223 2.503923 2.187856 2.306318 2.913143 18 H 4.199672 2.538275 2.190414 2.912180 2.324567 19 O 2.888016 4.419023 2.930099 2.465799 3.927526 20 O 4.417110 2.890368 3.487344 3.380902 4.563030 21 C 4.061280 4.063351 3.326692 2.786270 4.364545 22 H 4.201958 4.203370 3.019834 2.292130 3.924232 23 H 4.921135 4.923394 4.403425 3.784462 5.426984 16 17 18 19 20 16 C 0.000000 17 H 1.109920 0.000000 18 H 1.102211 1.767022 0.000000 19 O 3.487997 3.380909 4.563365 0.000000 20 O 2.930959 2.465720 3.928652 2.319955 0.000000 21 C 3.327407 2.786368 4.364908 1.442652 1.442767 22 H 3.020277 2.292265 3.923944 2.081925 2.081931 23 H 4.404135 3.784536 5.427350 2.063611 2.063661 21 22 23 21 C 0.000000 22 H 1.098874 0.000000 23 H 1.099367 1.858303 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): 1.9573384 1.1437891 1.0569469 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 386.3572423457 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000318 0.000001 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) = -0.947680459267E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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=9.77D-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=3.59D-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 0.002822802 0.001008725 -0.001241109 2 6 0.039263449 0.010169898 -0.021295241 3 6 0.038757726 -0.009957973 -0.021037359 4 6 0.002794810 -0.000976672 -0.001248481 5 1 -0.001647882 -0.000842669 0.003555738 6 1 -0.001645726 0.000836653 0.003548474 7 6 -0.030484498 -0.007904713 0.026981728 8 1 0.000033545 0.002325245 0.000270860 9 6 -0.030116810 0.007650007 0.026761757 10 1 0.000027648 -0.002331116 0.000259066 11 1 0.001429710 -0.000546027 -0.000750618 12 1 0.001455941 0.000558262 -0.000763795 13 6 0.000706015 -0.000186368 -0.002726784 14 1 -0.000816571 0.000045563 0.001768998 15 1 -0.001563896 0.000448351 -0.002463077 16 6 0.000730132 0.000218284 -0.002738164 17 1 -0.000817124 -0.000044315 0.001784151 18 1 -0.001575045 -0.000441806 -0.002477752 19 8 -0.006095230 -0.001524107 -0.002433529 20 8 -0.006106802 0.001507135 -0.002406693 21 6 -0.006389682 -0.000011993 -0.002744705 22 1 -0.000187143 0.000001443 -0.000172601 23 1 -0.000575366 -0.000001807 -0.000430862 ------------------------------------------------------------------- Cartesian Forces: Max 0.039263449 RMS 0.010628585 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 = 0.000006014 at pt 19 Maximum DWI gradient std dev = 0.001564098 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.09218 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.054548 -0.668806 -0.707032 2 6 0 -0.896892 -1.302535 0.016099 3 6 0 -0.893615 1.302749 0.019284 4 6 0 -2.052868 0.673277 -0.705443 5 1 0 -2.751016 -1.291707 -1.249128 6 1 0 -2.747843 1.299254 -1.245876 7 6 0 0.431722 -0.774149 -0.839908 8 1 0 0.462625 -1.281125 -1.815118 9 6 0 0.432429 0.776573 -0.837269 10 1 0 0.464770 1.286397 -1.811113 11 1 0 -0.918533 2.405318 0.007462 12 1 0 -0.922826 -2.404885 0.000324 13 6 0 -0.724344 0.768442 1.455747 14 1 0 0.244265 1.150203 1.839281 15 1 0 -1.498055 1.162038 2.134358 16 6 0 -0.725550 -0.772722 1.453729 17 1 0 0.243029 -1.156977 1.834970 18 1 0 -1.498869 -1.166953 2.132406 19 8 0 1.668373 1.159150 -0.185550 20 8 0 1.667262 -1.159848 -0.189772 21 6 0 2.320371 -0.001605 0.367816 22 1 0 2.193710 -0.003587 1.459444 23 1 0 3.361431 -0.001491 0.014114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504892 0.000000 3 C 2.400485 2.605288 0.000000 4 C 1.342085 2.400153 1.505102 0.000000 5 H 1.080251 2.244703 3.433659 2.155034 0.000000 6 H 2.155057 3.433352 2.244728 1.080234 2.590965 7 C 2.492046 1.666480 2.609260 2.878595 3.250408 8 H 2.817614 2.280812 3.446857 3.373243 3.263119 9 C 2.879433 2.611134 1.664012 2.490933 3.818604 10 H 3.374726 3.448970 2.279436 2.817254 4.159775 11 H 3.354291 3.707926 1.102914 2.189729 4.313352 12 H 2.189776 1.102768 3.707798 3.354130 2.478421 13 C 2.917659 2.528102 1.541934 2.538655 3.958277 14 H 3.882917 3.262232 2.151844 3.461199 4.947010 15 H 3.425663 3.304926 2.204243 2.934480 4.363342 16 C 2.538882 1.541700 2.528529 2.917998 3.417205 17 H 3.461061 2.151487 3.261737 3.882611 4.300478 18 H 2.935871 2.204430 3.306214 3.427354 3.608075 19 O 4.180132 3.561059 2.574171 3.788666 5.164194 20 O 3.789532 2.576360 3.558958 4.179190 4.545416 21 C 4.554160 3.488109 3.486046 4.553303 5.477028 22 H 4.814958 3.649976 3.648581 4.814384 5.783245 23 H 5.504379 4.452644 4.450448 5.503427 6.373574 6 7 8 9 10 6 H 0.000000 7 C 3.817519 0.000000 8 H 4.158064 1.099552 0.000000 9 C 3.248736 1.550725 2.278425 0.000000 10 H 3.261984 2.278197 2.567526 1.099700 0.000000 11 H 2.478025 3.556717 4.338117 2.278482 2.544156 12 H 4.313276 2.280371 2.545220 3.558083 4.339619 13 C 3.416881 2.997683 4.038338 2.568289 3.514917 14 H 4.300363 3.303986 4.394732 2.709045 3.659584 15 H 3.606491 4.039692 5.040999 3.564536 4.408502 16 C 3.958614 2.569056 3.515052 2.998317 4.039310 17 H 4.946716 2.708714 3.658795 3.303838 4.394675 18 H 4.365192 3.565967 4.409472 4.040566 5.042435 19 O 4.543884 2.386449 3.172423 1.448675 2.026650 20 O 5.162915 1.448447 2.026724 2.386167 3.171569 21 C 5.475676 2.371163 3.139043 2.371100 3.138461 22 H 5.782309 2.997563 3.918101 2.997607 3.917887 23 H 6.372029 3.147944 3.658775 3.147903 3.657972 11 12 13 14 15 11 H 0.000000 12 H 4.810210 0.000000 13 C 2.194220 3.496806 0.000000 14 H 2.506587 4.169235 1.109525 0.000000 15 H 2.530865 4.196180 1.101843 1.767170 0.000000 16 C 3.496981 2.194370 1.541166 2.187884 2.191647 17 H 4.168808 2.506475 2.187889 2.307185 2.915276 18 H 4.196820 2.531812 2.191691 2.914387 2.328992 19 O 2.877893 4.410353 2.927730 2.475501 3.925333 20 O 4.408588 2.880072 3.485085 3.387966 4.562013 21 C 4.051375 4.053287 3.323681 2.793222 4.365216 22 H 4.194893 4.196196 3.018457 2.296920 3.929798 23 H 4.910282 4.912368 4.400530 3.791354 5.428060 16 17 18 19 20 16 C 0.000000 17 H 1.109568 0.000000 18 H 1.101836 1.767137 0.000000 19 O 3.485718 3.388001 4.562356 0.000000 20 O 2.928568 2.475486 3.926442 2.319002 0.000000 21 C 3.324374 2.793345 4.365593 1.441759 1.441867 22 H 3.018887 2.297060 3.929559 2.081812 2.081826 23 H 4.401216 3.791451 5.428442 2.062377 2.062418 21 22 23 21 C 0.000000 22 H 1.098953 0.000000 23 H 1.099505 1.858106 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): 1.9647408 1.1493920 1.0606755 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 386.8059575835 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000378 0.000000 0.000240 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101108512211 A.U. after 11 cycles NFock= 10 Conv=0.82D-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=5.53D-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=4.51D-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 0.003460619 0.000646852 -0.000358605 2 6 0.032625518 0.007887752 -0.017516547 3 6 0.032105916 -0.007667588 -0.017246514 4 6 0.003409250 -0.000615992 -0.000360413 5 1 -0.001388855 -0.000728056 0.003361909 6 1 -0.001390748 0.000720242 0.003353780 7 6 -0.024228739 -0.005514274 0.022443795 8 1 -0.000191263 0.002028336 0.000303088 9 6 -0.023876834 0.005270395 0.022216171 10 1 -0.000192875 -0.002038203 0.000288197 11 1 0.001408486 -0.000417707 -0.000720219 12 1 0.001434717 0.000430788 -0.000733321 13 6 0.000589854 -0.000141792 -0.003042854 14 1 -0.000848415 0.000102077 0.001644911 15 1 -0.001522766 0.000346632 -0.002397310 16 6 0.000622642 0.000178625 -0.003069295 17 1 -0.000850299 -0.000100408 0.001661057 18 1 -0.001535063 -0.000341709 -0.002417535 19 8 -0.006294290 -0.001257079 -0.002157763 20 8 -0.006312691 0.001228714 -0.002124331 21 6 -0.006243971 -0.000016570 -0.002545406 22 1 -0.000210872 0.000001722 -0.000166330 23 1 -0.000569320 -0.000002758 -0.000416465 ------------------------------------------------------------------- Cartesian Forces: Max 0.032625518 RMS 0.008747547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006466 at pt 19 Maximum DWI gradient std dev = 0.002059195 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 3.34983 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052406 -0.668499 -0.706943 2 6 0 -0.880300 -1.298757 0.007284 3 6 0 -0.877315 1.299096 0.010620 4 6 0 -2.050763 0.672988 -0.705353 5 1 0 -2.759863 -1.296434 -1.227453 6 1 0 -2.756717 1.303921 -1.224255 7 6 0 0.419800 -0.776637 -0.828555 8 1 0 0.460862 -1.268629 -1.813472 9 6 0 0.420695 0.778928 -0.826043 10 1 0 0.463006 1.273822 -1.809570 11 1 0 -0.909216 2.403029 0.002770 12 1 0 -0.913332 -2.402506 -0.004455 13 6 0 -0.724086 0.768377 1.453944 14 1 0 0.238564 1.151120 1.849970 15 1 0 -1.508332 1.164021 2.118745 16 6 0 -0.725271 -0.772634 1.451906 17 1 0 0.237313 -1.157882 1.845771 18 1 0 -1.509235 -1.168910 2.116641 19 8 0 1.665680 1.158690 -0.186396 20 8 0 1.664561 -1.159403 -0.190602 21 6 0 2.316887 -0.001616 0.366441 22 1 0 2.192182 -0.003575 1.458355 23 1 0 3.357626 -0.001513 0.011368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510357 0.000000 3 C 2.401493 2.597857 0.000000 4 C 1.341488 2.401169 1.510500 0.000000 5 H 1.079689 2.248853 3.437091 2.157321 0.000000 6 H 2.157338 3.436796 2.248799 1.079679 2.600359 7 C 2.477557 1.631409 2.587545 2.867101 3.246470 8 H 2.810886 2.261586 3.422169 3.362449 3.273723 9 C 2.868006 2.589169 1.629542 2.476670 3.818928 10 H 3.363881 3.423973 2.260573 2.810575 4.163167 11 H 3.353335 3.701902 1.104422 2.190345 4.315596 12 H 2.190379 1.104306 3.701808 3.353158 2.475641 13 C 2.915215 2.527898 1.545420 2.536086 3.949395 14 H 3.885532 3.263318 2.156453 3.464001 4.944858 15 H 3.411547 3.304235 2.204681 2.917341 4.337881 16 C 2.536289 1.545242 2.528337 2.915565 3.404835 17 H 3.463908 2.156140 3.262961 3.885307 4.294993 18 H 2.918573 2.204951 3.305405 3.413135 3.572576 19 O 4.175375 3.543807 2.554477 3.783804 5.166901 20 O 3.784632 2.556343 3.542010 4.174476 4.546357 21 C 4.548364 3.468944 3.467187 4.547549 5.476354 22 H 4.811150 3.636378 3.635202 4.810608 5.779948 23 H 5.498117 4.432028 4.430159 5.497210 6.374573 6 7 8 9 10 6 H 0.000000 7 C 3.817795 0.000000 8 H 4.161491 1.101727 0.000000 9 C 3.245017 1.555567 2.273570 0.000000 10 H 3.272632 2.273464 2.542455 1.101833 0.000000 11 H 2.475255 3.545089 4.319366 2.256833 2.538243 12 H 4.315505 2.258281 2.539021 3.546288 4.320664 13 C 3.404577 2.984182 4.028585 2.551269 3.509300 14 H 4.294871 3.305085 4.396067 2.707904 3.668469 15 H 3.571231 4.021246 5.025717 3.541358 4.396577 16 C 3.949772 2.551805 3.509361 2.984902 4.029543 17 H 4.944669 2.707521 3.667737 3.305065 4.396094 18 H 4.339665 3.542489 4.397386 4.022200 5.027107 19 O 4.544870 2.389577 3.160829 1.450295 2.023456 20 O 5.165666 1.450146 2.023494 2.389166 3.159964 21 C 5.475053 2.372259 3.130842 2.372091 3.130278 22 H 5.779061 2.994815 3.911864 2.994821 3.911665 23 H 6.373078 3.152318 3.650598 3.152128 3.649811 11 12 13 14 15 11 H 0.000000 12 H 4.805542 0.000000 13 C 2.193688 3.495317 0.000000 14 H 2.509347 4.170614 1.109065 0.000000 15 H 2.524169 4.193104 1.101606 1.767498 0.000000 16 C 3.495521 2.193818 1.541013 2.188210 2.192827 17 H 4.170284 2.509265 2.188217 2.309007 2.917708 18 H 4.193712 2.525056 2.192876 2.916925 2.332932 19 O 2.866052 4.400742 2.924730 2.486665 3.922761 20 O 4.399164 2.868011 3.482313 3.396457 4.560551 21 C 4.040089 4.041801 3.320102 2.801622 4.365957 22 H 4.186781 4.187947 3.016711 2.302890 3.936139 23 H 4.897738 4.899603 4.397059 3.799680 5.429277 16 17 18 19 20 16 C 0.000000 17 H 1.109104 0.000000 18 H 1.101592 1.767462 0.000000 19 O 3.482915 3.396534 4.560897 0.000000 20 O 2.925529 2.486735 3.923829 2.318097 0.000000 21 C 3.320758 2.801785 4.366347 1.440837 1.440936 22 H 3.017122 2.303048 3.935966 2.081650 2.081678 23 H 4.397707 3.799813 5.429671 2.061034 2.061061 21 22 23 21 C 0.000000 22 H 1.099014 0.000000 23 H 1.099642 1.857965 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): 1.9725264 1.1554975 1.0646567 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 387.2946831916 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000458 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106194599086 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=5.22D-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=1.69D-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 0.003839065 0.000342155 0.000569304 2 6 0.024734904 0.005101454 -0.012921187 3 6 0.024258413 -0.004896103 -0.012674470 4 6 0.003763285 -0.000312965 0.000574702 5 1 -0.001089105 -0.000566424 0.003032470 6 1 -0.001095857 0.000556945 0.003024332 7 6 -0.016932645 -0.003094800 0.016744593 8 1 -0.000300806 0.001667043 0.000244503 9 6 -0.016648103 0.002887921 0.016543639 10 1 -0.000300038 -0.001679824 0.000229154 11 1 0.001298959 -0.000251730 -0.000643449 12 1 0.001323917 0.000264282 -0.000655690 13 6 0.000278978 -0.000058314 -0.003125864 14 1 -0.000856121 0.000147787 0.001451089 15 1 -0.001412110 0.000211124 -0.002199427 16 6 0.000319218 0.000100018 -0.003166112 17 1 -0.000859407 -0.000145711 0.001467139 18 1 -0.001424617 -0.000207856 -0.002224421 19 8 -0.006131306 -0.000884891 -0.001771318 20 8 -0.006154661 0.000843299 -0.001730767 21 6 -0.005840237 -0.000021577 -0.002233690 22 1 -0.000232692 0.000001810 -0.000152706 23 1 -0.000539036 -0.000003642 -0.000381826 ------------------------------------------------------------------- Cartesian Forces: Max 0.024734904 RMS 0.006524823 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 = 0.000006683 at pt 19 Maximum DWI gradient std dev = 0.003136099 at pt 73 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 3.60739 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.049246 -0.668289 -0.706027 2 6 0 -0.863887 -1.295872 -0.001087 3 6 0 -0.861249 1.296361 0.002427 4 6 0 -2.047673 0.672800 -0.704429 5 1 0 -2.769321 -1.301337 -1.201384 6 1 0 -2.766259 1.308728 -1.198253 7 6 0 0.409308 -0.778243 -0.817756 8 1 0 0.457979 -1.255077 -1.812135 9 6 0 0.410388 0.780392 -0.815383 10 1 0 0.460131 1.260146 -1.808366 11 1 0 -0.897783 2.401533 -0.002767 12 1 0 -0.901675 -2.400898 -0.010100 13 6 0 -0.724084 0.768368 1.451480 14 1 0 0.230812 1.152778 1.862659 15 1 0 -1.521306 1.165366 2.099812 16 6 0 -0.725234 -0.772590 1.449406 17 1 0 0.229531 -1.159521 1.858609 18 1 0 -1.522332 -1.170235 2.097465 19 8 0 1.662181 1.158317 -0.187297 20 8 0 1.661047 -1.159059 -0.191476 21 6 0 2.312501 -0.001635 0.364839 22 1 0 2.189857 -0.003559 1.457020 23 1 0 3.352783 -0.001551 0.008022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515215 0.000000 3 C 2.402727 2.592237 0.000000 4 C 1.341091 2.402438 1.515281 0.000000 5 H 1.079183 2.251981 3.440630 2.159851 0.000000 6 H 2.159859 3.440372 2.251854 1.079180 2.610069 7 C 2.463547 1.598723 2.567294 2.855718 3.244145 8 H 2.802494 2.242518 3.397475 3.349928 3.284908 9 C 2.856648 2.568604 1.597529 2.462916 3.820097 10 H 3.351267 3.398898 2.241947 2.802273 4.166411 11 H 3.353244 3.697560 1.105787 2.191596 4.318632 12 H 2.191613 1.105709 3.697502 3.353062 2.473114 13 C 2.911164 2.527960 1.548337 2.531594 3.937558 14 H 3.887557 3.266161 2.161869 3.465807 4.940834 15 H 3.393191 3.302070 2.202694 2.895420 4.305817 16 C 2.531754 1.548218 2.528400 2.911529 3.388887 17 H 3.465760 2.161625 3.265972 3.887445 4.286815 18 H 2.896403 2.203011 3.303076 3.394609 3.529104 19 O 4.168965 3.526860 2.534315 3.777059 5.168799 20 O 3.777816 2.535796 3.525431 4.168146 4.546242 21 C 4.540487 3.449405 3.448018 4.539749 5.474230 22 H 4.805272 3.622362 3.621448 4.804789 5.774495 23 H 5.489657 4.410857 4.409385 5.488831 6.374344 6 7 8 9 10 6 H 0.000000 7 C 3.818959 0.000000 8 H 4.164812 1.103870 0.000000 9 C 3.242964 1.558637 2.266917 0.000000 10 H 3.283929 2.266919 2.515227 1.103926 0.000000 11 H 2.472774 3.533223 4.299150 2.236013 2.531181 12 H 4.318531 2.236961 2.531579 3.534204 4.300177 13 C 3.388739 2.970861 4.017809 2.534924 3.502971 14 H 4.286716 3.308373 4.399260 2.709766 3.679748 15 H 3.528129 4.002136 5.007938 3.518240 4.382800 16 C 3.937989 2.535201 3.502918 2.971643 4.018729 17 H 4.940791 2.709359 3.679087 3.308505 4.399395 18 H 4.307478 3.519006 4.383355 4.003128 5.009234 19 O 4.544858 2.391116 3.148758 1.450622 2.020683 20 O 5.167651 1.450551 2.020675 2.390582 3.147871 21 C 5.473035 2.371454 3.122433 2.371186 3.121889 22 H 5.773704 2.990836 3.905519 2.990803 3.905336 23 H 6.372959 3.154236 3.642004 3.153905 3.641234 11 12 13 14 15 11 H 0.000000 12 H 4.802438 0.000000 13 C 2.193680 3.494568 0.000000 14 H 2.512555 4.173532 1.108452 0.000000 15 H 2.517485 4.189739 1.101592 1.768139 0.000000 16 C 3.494801 2.193782 1.540960 2.189028 2.193725 17 H 4.173328 2.512512 2.189039 2.312303 2.920395 18 H 4.190293 2.518249 2.193782 2.919767 2.335602 19 O 2.851851 4.390076 2.920944 2.500234 3.919886 20 O 4.388740 2.853525 3.478956 3.407292 4.558544 21 C 4.026943 4.028395 3.315802 2.812395 4.366932 22 H 4.177196 4.178187 3.014458 2.310740 3.943640 23 H 4.882852 4.884425 4.392857 3.810363 5.430840 16 17 18 19 20 16 C 0.000000 17 H 1.108485 0.000000 18 H 1.101575 1.768104 0.000000 19 O 3.479504 3.407432 4.558883 0.000000 20 O 2.921676 2.500418 3.920878 2.317381 0.000000 21 C 3.316397 2.812617 4.367329 1.439882 1.439969 22 H 3.014834 2.310931 3.943559 2.081388 2.081433 23 H 4.393440 3.810548 5.431238 2.059509 2.059514 21 22 23 21 C 0.000000 22 H 1.099047 0.000000 23 H 1.099775 1.857955 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): 1.9805982 1.1623084 1.0689620 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 387.8277042724 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000579 -0.000001 0.000297 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109843017432 A.U. after 12 cycles NFock= 11 Conv=0.53D-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=9.26D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.59D-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=1.97D-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 0.003800722 0.000077389 0.001545065 2 6 0.015935616 0.002024186 -0.007810521 3 6 0.015575537 -0.001865235 -0.007631676 4 6 0.003705099 -0.000051968 0.001559160 5 1 -0.000738498 -0.000337617 0.002506878 6 1 -0.000750211 0.000327280 0.002500407 7 6 -0.009083059 -0.000912139 0.009991769 8 1 -0.000280439 0.001214694 0.000108584 9 6 -0.008925645 0.000775008 0.009861336 10 1 -0.000280319 -0.001227429 0.000096723 11 1 0.001077489 -0.000064544 -0.000508498 12 1 0.001098795 0.000074521 -0.000518391 13 6 -0.000287965 0.000071693 -0.002861172 14 1 -0.000825649 0.000168687 0.001163887 15 1 -0.001197521 0.000042845 -0.001818622 16 6 -0.000245166 -0.000026296 -0.002909419 17 1 -0.000830239 -0.000166155 0.001177928 18 1 -0.001208333 -0.000040601 -0.001845510 19 8 -0.005386490 -0.000378182 -0.001232494 20 8 -0.005410032 0.000322339 -0.001185046 21 6 -0.005027605 -0.000025821 -0.001751365 22 1 -0.000247686 0.000001494 -0.000126779 23 1 -0.000468400 -0.000004149 -0.000312243 ------------------------------------------------------------------- Cartesian Forces: Max 0.015935616 RMS 0.004096218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006125 at pt 28 Maximum DWI gradient std dev = 0.005678263 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86459 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.044379 -0.668230 -0.703096 2 6 0 -0.848132 -1.295029 -0.008398 3 6 0 -0.845877 1.295688 -0.004701 4 6 0 -2.042942 0.672769 -0.701473 5 1 0 -2.779767 -1.305753 -1.168555 6 1 0 -2.776911 1.312987 -1.165480 7 6 0 0.401894 -0.778539 -0.809139 8 1 0 0.454618 -1.240560 -1.812445 9 6 0 0.403090 0.780562 -0.806878 10 1 0 0.456742 1.245471 -1.808811 11 1 0 -0.883201 2.401861 -0.009364 12 1 0 -0.886803 -2.401095 -0.016822 13 6 0 -0.725074 0.768539 1.447999 14 1 0 0.219148 1.155646 1.878593 15 1 0 -1.538962 1.164980 2.076326 16 6 0 -0.726171 -0.772695 1.445859 17 1 0 0.217811 -1.162352 1.874741 18 1 0 -1.540158 -1.169823 2.073602 19 8 0 1.657496 1.158281 -0.188164 20 8 0 1.656341 -1.159088 -0.192292 21 6 0 2.306628 -0.001671 0.362975 22 1 0 2.185821 -0.003542 1.455353 23 1 0 3.346291 -0.001615 0.004000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518713 0.000000 3 C 2.404400 2.590721 0.000000 4 C 1.341001 2.404195 1.518712 0.000000 5 H 1.078834 2.253285 3.444123 2.162320 0.000000 6 H 2.162318 3.443947 2.253131 1.078837 2.618744 7 C 2.451054 1.571786 2.550779 2.845191 3.245011 8 H 2.793422 2.225918 3.375171 3.336599 3.298498 9 C 2.846027 2.551706 1.571229 2.450674 3.822839 10 H 3.337734 3.376140 2.225793 2.793315 4.170571 11 H 3.354856 3.697057 1.106812 2.194032 4.322857 12 H 2.194032 1.106774 3.697030 3.354706 2.471756 13 C 2.903804 2.528744 1.550102 2.523129 3.920561 14 H 3.887827 3.271946 2.168106 3.465107 4.933264 15 H 3.367684 3.297721 2.197299 2.865735 4.263024 16 C 2.523212 1.550023 2.529163 2.904186 3.366982 17 H 3.465098 2.167960 3.271956 3.887873 4.274071 18 H 2.866337 2.197567 3.298502 3.368826 3.473714 19 O 4.159949 3.511298 2.513844 3.767287 5.169326 20 O 3.767916 2.514892 3.510301 4.159287 4.544629 21 C 4.529025 3.429752 3.428791 4.528430 5.469700 22 H 4.795342 3.607682 3.607069 4.794970 5.765215 23 H 5.477562 4.389334 4.388319 5.476890 6.372146 6 7 8 9 10 6 H 0.000000 7 C 3.821813 0.000000 8 H 4.169165 1.105833 0.000000 9 C 3.244144 1.559103 2.258042 0.000000 10 H 3.297718 2.258090 2.486034 1.105843 0.000000 11 H 2.471516 3.522223 4.278796 2.217924 2.524024 12 H 4.322769 2.218376 2.523988 3.522918 4.279461 13 C 3.367006 2.959422 4.007324 2.521382 3.497280 14 H 4.274051 3.316379 4.406928 2.717771 3.696142 15 H 3.473288 3.983729 4.988339 3.497457 4.368478 16 C 3.921058 2.521424 3.497100 2.960180 4.008136 17 H 4.933417 2.717427 3.695610 3.316673 4.407182 18 H 4.264453 3.497837 4.368696 3.984643 4.989428 19 O 4.543461 2.390276 3.136820 1.448797 2.018888 20 O 5.168362 1.448777 2.018830 2.389686 3.135933 21 C 5.468717 2.367570 3.114039 2.367256 3.113534 22 H 5.764609 2.985119 3.899459 2.985069 3.899296 23 H 6.370986 3.151869 3.632661 3.151469 3.631941 11 12 13 14 15 11 H 0.000000 12 H 4.802964 0.000000 13 C 2.194687 3.495488 0.000000 14 H 2.516467 4.179250 1.107619 0.000000 15 H 2.511971 4.186104 1.101986 1.769219 0.000000 16 C 3.495732 2.194749 1.541236 2.190750 2.193787 17 H 4.179198 2.516479 2.190772 2.318002 2.922903 18 H 4.186558 2.512524 2.193852 2.922498 2.334805 19 O 2.834361 4.378581 2.916431 2.518002 3.917308 20 O 4.377567 2.835657 3.475261 3.422292 4.556082 21 C 4.011310 4.012415 3.310848 2.827376 4.368662 22 H 4.165364 4.166122 3.011556 2.321777 3.952854 23 H 4.864718 4.865903 4.387970 3.825229 5.433339 16 17 18 19 20 16 C 0.000000 17 H 1.107643 0.000000 18 H 1.101974 1.769197 0.000000 19 O 3.475711 3.422514 4.556385 0.000000 20 O 2.917054 2.518333 3.918162 2.317373 0.000000 21 C 3.311342 2.827679 4.369048 1.438964 1.439030 22 H 3.011873 2.322022 3.952892 2.080891 2.080953 23 H 4.388447 3.825489 5.433723 2.057745 2.057718 21 22 23 21 C 0.000000 22 H 1.099039 0.000000 23 H 1.099892 1.858257 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): 1.9882912 1.1700240 1.0735571 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 388.3875204140 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000777 -0.000002 0.000348 Rot= 1.000000 0.000000 -0.000022 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112022377673 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=3.19D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003027875 -0.000131955 0.002429050 2 6 0.007574898 -0.000569924 -0.003172368 3 6 0.007385614 0.000655070 -0.003090090 4 6 0.002930524 0.000147831 0.002452513 5 1 -0.000332697 -0.000038701 0.001712288 6 1 -0.000347079 0.000029547 0.001710466 7 6 -0.002290209 0.000358090 0.003057788 8 1 -0.000130199 0.000649397 -0.000053600 9 6 -0.002282406 -0.000403879 0.003026783 10 1 -0.000133944 -0.000656305 -0.000057684 11 1 0.000723985 0.000086627 -0.000309929 12 1 0.000738199 -0.000081167 -0.000315383 13 6 -0.001095391 0.000222474 -0.002073939 14 1 -0.000727398 0.000132338 0.000752987 15 1 -0.000823618 -0.000120469 -0.001212123 16 6 -0.001061450 -0.000177511 -0.002115788 17 1 -0.000732820 -0.000129122 0.000761909 18 1 -0.000829250 0.000123451 -0.001234205 19 8 -0.003716835 0.000220489 -0.000522577 20 8 -0.003731970 -0.000287286 -0.000471397 21 6 -0.003575491 -0.000025985 -0.001014032 22 1 -0.000239935 0.000000575 -0.000079770 23 1 -0.000330403 -0.000003584 -0.000180899 ------------------------------------------------------------------- Cartesian Forces: Max 0.007574898 RMS 0.001940167 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 = 0.000004006 at pt 33 Maximum DWI gradient std dev = 0.012354993 at pt 37 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25546 NET REACTION COORDINATE UP TO THIS POINT = 4.12005 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.037788 -0.668405 -0.695344 2 6 0 -0.834677 -1.297854 -0.013598 3 6 0 -0.832774 1.298665 -0.009752 4 6 0 -2.036588 0.672962 -0.693642 5 1 0 -2.790006 -1.307056 -1.131030 6 1 0 -2.787573 1.314064 -1.127870 7 6 0 0.400429 -0.777811 -0.807646 8 1 0 0.453707 -1.229380 -1.816915 9 6 0 0.401556 0.779794 -0.805382 10 1 0 0.455650 1.234245 -1.813299 11 1 0 -0.866001 2.405330 -0.016169 12 1 0 -0.869271 -2.404438 -0.023724 13 6 0 -0.729190 0.769103 1.443619 14 1 0 0.201658 1.159387 1.897226 15 1 0 -1.562082 1.161472 2.050658 16 6 0 -0.730218 -0.773133 1.441387 17 1 0 0.200245 -1.166004 1.893581 18 1 0 -1.563452 -1.166230 2.047487 19 8 0 1.652263 1.159179 -0.188543 20 8 0 1.651089 -1.160125 -0.192568 21 6 0 2.299366 -0.001735 0.361521 22 1 0 2.178476 -0.003542 1.453859 23 1 0 3.338673 -0.001703 0.001336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519361 0.000000 3 C 2.406545 2.596522 0.000000 4 C 1.341369 2.406484 1.519335 0.000000 5 H 1.078670 2.252121 3.446419 2.163196 0.000000 6 H 2.163201 3.446377 2.252036 1.078677 2.621123 7 C 2.443252 1.557704 2.543457 2.838449 3.250162 8 H 2.789295 2.217335 3.363314 3.328997 3.316346 9 C 2.838976 2.543975 1.557505 2.443040 3.827147 10 H 3.329735 3.363836 2.217424 2.789251 4.178276 11 H 3.358900 3.703317 1.107183 2.197804 4.327415 12 H 2.197798 1.107171 3.703308 3.358840 2.473782 13 C 2.890332 2.531190 1.550307 2.507273 3.896950 14 H 3.882958 3.280742 2.173939 3.458172 4.919729 15 H 3.333958 3.292196 2.189978 2.827540 4.210056 16 C 2.507255 1.550234 2.531535 2.890700 3.338432 17 H 3.458169 2.173887 3.280914 3.883162 4.255558 18 H 2.827710 2.190094 3.292693 3.334707 3.409874 19 O 4.148902 3.500355 2.495362 3.754884 5.167625 20 O 3.755315 2.496004 3.499806 4.148524 4.541545 21 C 4.513571 3.412164 3.411625 4.513212 5.461985 22 H 4.778912 3.592738 3.592426 4.778722 5.750358 23 H 5.462251 4.370020 4.369444 5.461831 6.367645 6 7 8 9 10 6 H 0.000000 7 C 3.826465 0.000000 8 H 4.177294 1.106967 0.000000 9 C 3.249613 1.557607 2.250044 0.000000 10 H 3.315822 2.250058 2.463629 1.106955 0.000000 11 H 2.473697 3.516059 4.265611 2.207244 2.519500 12 H 4.327386 2.207393 2.519238 3.516435 4.265912 13 C 3.338634 2.955872 4.003032 2.517281 3.496815 14 H 4.255659 3.332953 4.423186 2.736446 3.719961 15 H 3.410008 3.972678 4.973702 3.486907 4.359668 16 C 3.897459 2.517247 3.496623 2.956428 4.003603 17 H 4.920057 2.736311 3.719683 3.333325 4.423504 18 H 4.211083 3.487045 4.359647 3.973301 4.974407 19 O 4.540756 2.387951 3.129432 1.445230 2.019245 20 O 5.167023 1.445212 2.019164 2.387501 3.128715 21 C 5.461370 2.361188 3.107918 2.360960 3.107536 22 H 5.750048 2.979152 3.895570 2.979132 3.895454 23 H 6.366885 3.144849 3.624397 3.144548 3.623850 11 12 13 14 15 11 H 0.000000 12 H 4.809775 0.000000 13 C 2.197029 3.499154 0.000000 14 H 2.520585 4.187814 1.106598 0.000000 15 H 2.510674 4.183152 1.102796 1.770403 0.000000 16 C 3.499362 2.197053 1.542239 2.193358 2.192238 17 H 4.187894 2.520643 2.193390 2.325395 2.923631 18 H 4.183438 2.510969 2.192297 2.923472 2.327705 19 O 2.815007 4.368599 2.913320 2.540607 3.917403 20 O 4.367990 2.815854 3.473436 3.442125 4.554816 21 C 3.994517 3.995204 3.307156 2.847274 4.372301 22 H 4.151203 4.151664 3.008589 2.335976 3.962979 23 H 4.844935 4.845673 4.384271 3.844917 5.437839 16 17 18 19 20 16 C 0.000000 17 H 1.106612 0.000000 18 H 1.102797 1.770400 0.000000 19 O 3.473719 3.442394 4.555017 0.000000 20 O 2.913794 2.541063 3.918056 2.319308 0.000000 21 C 3.307499 2.847637 4.372630 1.438414 1.438452 22 H 3.008809 2.336252 3.963113 2.079977 2.080034 23 H 4.384601 3.845246 5.438169 2.056132 2.056083 21 22 23 21 C 0.000000 22 H 1.099008 0.000000 23 H 1.099951 1.859000 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): 1.9929383 1.1775530 1.0774559 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 388.8280170894 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000966 -0.000001 0.000390 Rot= 1.000000 0.000000 0.000019 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113074044693 A.U. after 11 cycles NFock= 10 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=9.02D-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=2.36D-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 0.001384416 -0.000174266 0.002446994 2 6 0.002659268 -0.001032406 -0.000917398 3 6 0.002590134 0.001061270 -0.000890872 4 6 0.001319874 0.000174424 0.002477112 5 1 -0.000017814 0.000145291 0.000816050 6 1 -0.000027463 -0.000151931 0.000820969 7 6 0.000434085 0.000183320 -0.000920663 8 1 0.000034518 0.000140012 -0.000115414 9 6 0.000393479 -0.000176087 -0.000900089 10 1 0.000028873 -0.000138490 -0.000113746 11 1 0.000336400 0.000083184 -0.000119294 12 1 0.000342913 -0.000081222 -0.000120317 13 6 -0.001484970 0.000239715 -0.000913457 14 1 -0.000515906 0.000022944 0.000304913 15 1 -0.000349834 -0.000132000 -0.000565683 16 6 -0.001469420 -0.000203434 -0.000933906 17 1 -0.000520445 -0.000019100 0.000307021 18 1 -0.000348879 0.000136277 -0.000576290 19 8 -0.001384989 0.000431050 0.000008341 20 8 -0.001389491 -0.000488418 0.000050856 21 6 -0.001692126 -0.000018180 -0.000130894 22 1 -0.000184026 -0.000000226 -0.000014968 23 1 -0.000138600 -0.000001728 0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002659268 RMS 0.000870442 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 = 0.000000694 at pt 31 Maximum DWI gradient std dev = 0.025711335 at pt 37 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25137 NET REACTION COORDINATE UP TO THIS POINT = 4.37142 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.033462 -0.668667 -0.682866 2 6 0 -0.824194 -1.301323 -0.017790 3 6 0 -0.822568 1.302246 -0.013812 4 6 0 -2.032532 0.673174 -0.680974 5 1 0 -2.798682 -1.305452 -1.097635 6 1 0 -2.796805 1.312206 -1.094051 7 6 0 0.403543 -0.777569 -0.814227 8 1 0 0.457856 -1.226923 -1.824483 9 6 0 0.404511 0.779607 -0.811859 10 1 0 0.459493 1.231966 -1.820728 11 1 0 -0.850379 2.409016 -0.022050 12 1 0 -0.853329 -2.408023 -0.029624 13 6 0 -0.736792 0.769802 1.439732 14 1 0 0.182416 1.161430 1.913147 15 1 0 -1.584545 1.158367 2.029424 16 6 0 -0.737755 -0.773630 1.437403 17 1 0 0.180975 -1.167862 1.909592 18 1 0 -1.585979 -1.162951 2.025926 19 8 0 1.649696 1.160279 -0.188814 20 8 0 1.648493 -1.161420 -0.192685 21 6 0 2.292872 -0.001819 0.363027 22 1 0 2.166449 -0.003558 1.454767 23 1 0 3.333660 -0.001795 0.007126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518193 0.000000 3 C 2.407985 2.603572 0.000000 4 C 1.341843 2.408014 1.518173 0.000000 5 H 1.078466 2.250485 3.446706 2.162303 0.000000 6 H 2.162319 3.446747 2.250472 1.078475 2.617662 7 C 2.442971 1.554338 2.543548 2.838463 3.257794 8 H 2.796713 2.216602 3.363735 3.334669 3.337591 9 C 2.838635 2.543723 1.554269 2.442875 3.832699 10 H 3.334961 3.363925 2.216656 2.796691 4.192501 11 H 3.362810 3.710434 1.107150 2.201094 4.330131 12 H 2.201090 1.107147 3.710430 3.362819 2.478045 13 C 2.873320 2.534081 1.550370 2.487102 3.872505 14 H 3.872809 3.287390 2.177841 3.445846 4.902781 15 H 3.300923 3.289270 2.185435 2.789689 4.162094 16 C 2.487049 1.550328 2.534261 2.873536 3.310086 17 H 3.445832 2.177838 3.287554 3.872991 4.235646 18 H 2.789644 2.185461 3.289457 3.301223 3.353742 19 O 4.141833 3.494118 2.482512 3.746771 5.166609 20 O 3.746983 2.482809 3.493964 4.141752 4.540599 21 C 4.500639 3.398505 3.398317 4.500520 5.454990 22 H 4.759317 3.577228 3.577159 4.759286 5.732557 23 H 5.452229 4.356275 4.356052 5.452071 6.365974 6 7 8 9 10 6 H 0.000000 7 C 3.832452 0.000000 8 H 4.192079 1.107018 0.000000 9 C 3.257563 1.557177 2.248203 0.000000 10 H 3.337361 2.248201 2.458893 1.107010 0.000000 11 H 2.478054 3.514852 4.263836 2.203071 2.517232 12 H 4.330151 2.203114 2.517087 3.514973 4.263928 13 C 3.310274 2.962271 4.008641 2.524347 3.503612 14 H 4.235768 3.353682 4.444095 2.760575 3.744806 15 H 3.354003 3.973247 4.971279 3.488939 4.359723 16 C 3.872810 2.524364 3.503550 2.962515 4.008895 17 H 4.903037 2.760625 3.744792 3.353937 4.444326 18 H 4.162543 3.489009 4.359703 3.973488 4.971553 19 O 4.540254 2.387319 3.129638 1.443462 2.021105 20 O 5.166427 1.443453 2.021058 2.387143 3.129304 21 C 5.454773 2.357389 3.106988 2.357306 3.106814 22 H 5.732504 2.975779 3.894791 2.975796 3.894751 23 H 6.365672 3.140387 3.622979 3.140261 3.622713 11 12 13 14 15 11 H 0.000000 12 H 4.817046 0.000000 13 C 2.199257 3.503021 0.000000 14 H 2.523514 4.193820 1.105639 0.000000 15 H 2.512303 4.182523 1.103361 1.770785 0.000000 16 C 3.503131 2.199264 1.543434 2.194882 2.190926 17 H 4.193922 2.523557 2.194904 2.329295 2.922800 18 H 4.182615 2.512422 2.190953 2.922788 2.321322 19 O 2.799559 4.361566 2.915469 2.563426 3.921849 20 O 4.361364 2.799951 3.476203 3.461148 4.557600 21 C 3.980005 3.980274 3.306593 2.865318 4.376903 22 H 4.135547 4.135690 3.004517 2.345996 3.968660 23 H 4.828979 4.829302 4.383640 3.862169 5.442831 16 17 18 19 20 16 C 0.000000 17 H 1.105642 0.000000 18 H 1.103365 1.770786 0.000000 19 O 3.476278 3.461313 4.557639 0.000000 20 O 2.915776 2.563829 3.922251 2.321703 0.000000 21 C 3.306763 2.865594 4.377094 1.438289 1.438303 22 H 3.004616 2.346184 3.968770 2.079160 2.079188 23 H 4.383816 3.862449 5.443040 2.055369 2.055344 21 22 23 21 C 0.000000 22 H 1.099036 0.000000 23 H 1.099956 1.859583 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): 1.9944537 1.1819386 1.0791156 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 389.0028916347 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000895 0.000003 0.000422 Rot= 1.000000 -0.000001 0.000088 -0.000002 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) = -0.113525235791 A.U. after 10 cycles NFock= 9 Conv=0.73D-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=2.42D-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 0.000079099 -0.000081897 0.001121345 2 6 0.000754204 -0.000182241 -0.000376611 3 6 0.000733366 0.000191334 -0.000366723 4 6 0.000055668 0.000076243 0.001142732 5 1 0.000025289 0.000077280 0.000301720 6 1 0.000023931 -0.000082374 0.000307567 7 6 0.000361336 0.000025816 -0.000714303 8 1 0.000044402 -0.000000990 -0.000052314 9 6 0.000347816 -0.000018635 -0.000703444 10 1 0.000042057 0.000002682 -0.000051415 11 1 0.000098486 0.000001432 -0.000040231 12 1 0.000100873 -0.000000764 -0.000039900 13 6 -0.000685385 0.000105512 -0.000239910 14 1 -0.000235065 -0.000020061 0.000056443 15 1 -0.000057193 -0.000043193 -0.000199006 16 6 -0.000679027 -0.000086897 -0.000248442 17 1 -0.000236690 0.000022489 0.000055751 18 1 -0.000055196 0.000045367 -0.000202317 19 8 -0.000008099 0.000046629 -0.000145641 20 8 -0.000015052 -0.000068802 -0.000126304 21 6 -0.000542878 -0.000008036 0.000397475 22 1 -0.000125367 -0.000000064 0.000017243 23 1 -0.000026575 -0.000000830 0.000106285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142732 RMS 0.000325945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038494558 at pt 37 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25374 NET REACTION COORDINATE UP TO THIS POINT = 4.62516 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034637 -0.668806 -0.671976 2 6 0 -0.818201 -1.301930 -0.021482 3 6 0 -0.816730 1.302920 -0.017402 4 6 0 -2.033877 0.673214 -0.669879 5 1 0 -2.808279 -1.305057 -1.071259 6 1 0 -2.806798 1.311590 -1.067178 7 6 0 0.406851 -0.777414 -0.820444 8 1 0 0.461583 -1.227572 -1.830205 9 6 0 0.407738 0.779530 -0.817990 10 1 0 0.463021 1.232806 -1.826324 11 1 0 -0.841502 2.409734 -0.027170 12 1 0 -0.844222 -2.408679 -0.034721 13 6 0 -0.740890 0.770193 1.436880 14 1 0 0.171652 1.162734 1.920725 15 1 0 -1.596006 1.157371 2.017153 16 6 0 -0.741775 -0.773850 1.434462 17 1 0 0.170305 -1.168950 1.917093 18 1 0 -1.597348 -1.161862 2.013506 19 8 0 1.653043 1.159285 -0.194333 20 8 0 1.651753 -1.160541 -0.198052 21 6 0 2.282821 -0.001897 0.375224 22 1 0 2.129544 -0.003555 1.463848 23 1 0 3.331998 -0.001953 0.044432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517796 0.000000 3 C 2.408209 2.604854 0.000000 4 C 1.342022 2.408212 1.517795 0.000000 5 H 1.078316 2.249990 3.446510 2.162027 0.000000 6 H 2.162034 3.446519 2.249994 1.078322 2.616651 7 C 2.448407 1.553772 2.543584 2.843263 3.267778 8 H 2.807993 2.216947 3.365075 3.344647 3.357678 9 C 2.843272 2.543586 1.553770 2.448413 3.840888 10 H 3.344689 3.365096 2.216952 2.808025 4.208596 11 H 3.364038 3.711742 1.107134 2.202347 4.331051 12 H 2.202348 1.107133 3.711741 3.364040 2.479902 13 C 2.862127 2.535053 1.550641 2.473793 3.856361 14 H 3.865792 3.290372 2.180112 3.437327 4.891007 15 H 3.280051 3.287732 2.183546 2.765191 4.131761 16 C 2.473784 1.550640 2.535056 2.862128 3.291088 17 H 3.437323 2.180115 3.290388 3.865800 4.221462 18 H 2.765165 2.183545 3.287720 3.280033 3.317023 19 O 4.143554 3.492063 2.480265 3.749105 5.171593 20 O 3.749117 2.480290 3.492089 4.143567 4.547006 21 C 4.492420 3.385823 3.385841 4.492426 5.450673 22 H 4.727018 3.546996 3.547043 4.727037 5.701120 23 H 5.455154 4.349533 4.349537 5.455155 6.375410 6 7 8 9 10 6 H 0.000000 7 C 3.840880 0.000000 8 H 4.208547 1.106912 0.000000 9 C 3.267786 1.556947 2.248542 0.000000 10 H 3.357711 2.248541 2.460382 1.106911 0.000000 11 H 2.479904 3.513628 4.263679 2.200809 2.514735 12 H 4.331059 2.200810 2.514736 3.513629 4.263700 13 C 3.291108 2.967812 4.013832 2.530587 3.508833 14 H 4.221480 3.366527 4.457253 2.775454 3.759014 15 H 3.317062 3.975775 4.972302 3.492247 4.360917 16 C 3.856370 2.530604 3.508844 2.967813 4.013842 17 H 4.891022 2.775493 3.759059 3.366545 4.457273 18 H 4.131749 3.492261 4.360920 3.975769 4.972308 19 O 4.547004 2.386590 3.129336 1.443588 2.021127 20 O 5.171605 1.443586 2.021119 2.386582 3.129292 21 C 5.450687 2.355910 3.111769 2.355912 3.111748 22 H 5.701156 2.963869 3.889871 2.963886 3.889874 23 H 6.375414 3.147355 3.640837 3.147346 3.640796 11 12 13 14 15 11 H 0.000000 12 H 4.818419 0.000000 13 C 2.200377 3.504499 0.000000 14 H 2.525032 4.196517 1.104956 0.000000 15 H 2.513354 4.182353 1.103561 1.770294 0.000000 16 C 3.504500 2.200377 1.544046 2.195714 2.190629 17 H 4.196533 2.525029 2.195714 2.331687 2.922608 18 H 4.182339 2.513362 2.190629 2.922621 2.319236 19 O 2.795411 4.358001 2.922869 2.582248 3.930267 20 O 4.358025 2.795428 3.482166 3.475273 4.563747 21 C 3.967276 3.967247 3.296371 2.863909 4.368653 22 H 4.107823 4.107750 2.973013 2.324287 3.941272 23 H 4.820733 4.820727 4.373047 3.855485 5.433313 16 17 18 19 20 16 C 0.000000 17 H 1.104955 0.000000 18 H 1.103562 1.770294 0.000000 19 O 3.482117 3.475242 4.563695 0.000000 20 O 2.922945 2.582363 3.930349 2.319829 0.000000 21 C 3.296373 2.863930 4.368660 1.438526 1.438523 22 H 2.972994 2.324262 3.941259 2.080580 2.080580 23 H 4.373058 3.855522 5.433332 2.055328 2.055322 21 22 23 21 C 0.000000 22 H 1.099362 0.000000 23 H 1.100090 1.860280 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): 1.9962077 1.1829016 1.0794560 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 389.0509370391 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000868 0.000002 0.000797 Rot= 1.000000 -0.000001 0.000175 -0.000001 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) = -0.113645394570 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-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=9.35D-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 -0.000036499 -0.000034725 0.000074265 2 6 0.000009198 0.000010052 -0.000025206 3 6 0.000008473 -0.000009366 -0.000025167 4 6 -0.000037663 0.000035988 0.000074603 5 1 0.000052199 0.000034175 0.000050175 6 1 0.000054278 -0.000036405 0.000051477 7 6 0.000020063 -0.000000483 -0.000068785 8 1 -0.000001823 0.000000077 -0.000005454 9 6 0.000019925 0.000001505 -0.000068274 10 1 -0.000001924 -0.000000036 -0.000005411 11 1 0.000000163 -0.000007570 -0.000000937 12 1 0.000000307 0.000007580 -0.000000875 13 6 0.000040972 0.000018253 0.000011102 14 1 -0.000028424 -0.000006600 -0.000010484 15 1 0.000028192 -0.000008514 -0.000017411 16 6 0.000042029 -0.000018089 0.000010610 17 1 -0.000028258 0.000006666 -0.000010585 18 1 0.000028490 0.000008516 -0.000017523 19 8 0.000185512 -0.000141894 -0.000151600 20 8 0.000183953 0.000140024 -0.000149992 21 6 -0.000286833 0.000000417 0.000318960 22 1 -0.000069592 0.000000491 -0.000163219 23 1 -0.000182737 -0.000000059 0.000129730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318960 RMS 0.000082485 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 = 0.000000233 at pt 16 Maximum DWI gradient std dev = 0.136979810 at pt 54 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22591 NET REACTION COORDINATE UP TO THIS POINT = 4.85107 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034618 -0.668817 -0.668577 2 6 0 -0.816325 -1.301875 -0.021582 3 6 0 -0.814852 1.302864 -0.017487 4 6 0 -2.033858 0.673221 -0.666468 5 1 0 -2.809411 -1.305069 -1.065240 6 1 0 -2.807930 1.311593 -1.061129 7 6 0 0.406808 -0.777667 -0.823665 8 1 0 0.459565 -1.228327 -1.833210 9 6 0 0.407692 0.779796 -0.821210 10 1 0 0.460973 1.233577 -1.829329 11 1 0 -0.839594 2.409681 -0.027208 12 1 0 -0.842319 -2.408628 -0.034782 13 6 0 -0.737546 0.770234 1.436812 14 1 0 0.174206 1.163703 1.920989 15 1 0 -1.592800 1.156979 2.017249 16 6 0 -0.738416 -0.773908 1.434384 17 1 0 0.172891 -1.169925 1.917317 18 1 0 -1.594106 -1.161511 2.013606 19 8 0 1.656600 1.157276 -0.202933 20 8 0 1.655291 -1.158511 -0.206597 21 6 0 2.267109 -0.001909 0.392083 22 1 0 2.075994 -0.003514 1.475076 23 1 0 3.327028 -0.002043 0.097484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517762 0.000000 3 C 2.408168 2.604743 0.000000 4 C 1.342041 2.408168 1.517762 0.000000 5 H 1.078176 2.249805 3.446355 2.161975 0.000000 6 H 2.161975 3.446355 2.249805 1.078176 2.616666 7 C 2.448767 1.553765 2.543813 2.843701 3.268115 8 H 2.808980 2.217048 3.365697 3.345793 3.358850 9 C 2.843705 2.543812 1.553765 2.448769 3.841350 10 H 3.345806 3.365703 2.217048 2.808990 4.209984 11 H 3.364014 3.711633 1.107136 2.202320 4.330942 12 H 2.202320 1.107136 3.711633 3.364014 2.479745 13 C 2.861106 2.535104 1.550695 2.472574 3.854837 14 H 3.865603 3.291475 2.180662 3.436721 4.890232 15 H 3.277560 3.287204 2.183262 2.762407 4.128385 16 C 2.472575 1.550695 2.535103 2.861106 3.289266 17 H 3.436721 2.180663 3.291472 3.865602 4.219957 18 H 2.762409 2.183262 3.287205 3.277563 3.313136 19 O 4.144458 3.492230 2.482673 3.750821 5.172231 20 O 3.750820 2.482674 3.492240 4.144460 4.548880 21 C 4.480471 3.371736 3.371745 4.480474 5.439952 22 H 4.683482 3.505886 3.505903 4.683489 5.658130 23 H 5.456984 4.344090 4.344096 5.456986 6.380100 6 7 8 9 10 6 H 0.000000 7 C 3.841345 0.000000 8 H 4.209968 1.106824 0.000000 9 C 3.268118 1.557465 2.249310 0.000000 10 H 3.358860 2.249310 2.461907 1.106824 0.000000 11 H 2.479745 3.513836 4.264336 2.200610 2.514425 12 H 4.330942 2.200610 2.514429 3.513836 4.264343 13 C 3.289265 2.969056 4.015017 2.531862 3.509816 14 H 4.219956 3.369888 4.460633 2.778768 3.761914 15 H 3.313134 3.976440 4.972718 3.493005 4.361194 16 C 3.854839 2.531864 3.509818 2.969051 4.015015 17 H 4.890232 2.778771 3.761921 3.369878 4.460625 18 H 4.128390 3.493007 4.361195 3.976437 4.972720 19 O 4.548883 2.385643 3.127587 1.443790 2.020027 20 O 5.172232 1.443789 2.020026 2.385642 3.127577 21 C 5.439957 2.353841 3.118212 2.353842 3.118208 22 H 5.658140 2.944437 3.880434 2.944441 3.880435 23 H 6.380104 3.158764 3.667928 3.158764 3.667919 11 12 13 14 15 11 H 0.000000 12 H 4.818315 0.000000 13 C 2.200353 3.504530 0.000000 14 H 2.525019 4.197607 1.104779 0.000000 15 H 2.513242 4.181818 1.103603 1.769639 0.000000 16 C 3.504529 2.200353 1.544144 2.196360 2.190440 17 H 4.197605 2.525020 2.196360 2.333631 2.922693 18 H 4.181820 2.513241 2.190439 2.922691 2.318493 19 O 2.798282 4.357584 2.927541 2.590092 3.935455 20 O 4.357594 2.798279 3.485185 3.480361 4.566955 21 C 3.955145 3.955130 3.273471 2.841909 4.345467 22 H 4.071980 4.071952 2.918245 2.275529 3.885968 23 H 4.815879 4.815869 4.348674 3.824188 5.406804 16 17 18 19 20 16 C 0.000000 17 H 1.104779 0.000000 18 H 1.103603 1.769638 0.000000 19 O 3.485166 3.480333 4.566936 0.000000 20 O 2.927554 2.590107 3.935465 2.315790 0.000000 21 C 3.273463 2.841893 4.345457 1.438914 1.438912 22 H 2.918231 2.275499 3.885950 2.083035 2.083035 23 H 4.348668 3.824176 5.406796 2.055382 2.055380 21 22 23 21 C 0.000000 22 H 1.099728 0.000000 23 H 1.100098 1.860872 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): 1.9947675 1.1846674 1.0819755 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 389.1602448061 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo IRC Attempt 2.chk" B after Tr= -0.000548 -0.000001 0.000828 Rot= 1.000000 0.000000 0.000216 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670899154 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=2.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001096 -0.000001220 0.000009194 2 6 0.000006706 0.000000083 -0.000002014 3 6 0.000006770 -0.000000094 -0.000001993 4 6 0.000001114 0.000001247 0.000009198 5 1 0.000002091 0.000001202 0.000002354 6 1 0.000002116 -0.000001227 0.000002379 7 6 0.000029128 -0.000007783 -0.000013119 8 1 -0.000003511 0.000003690 0.000000013 9 6 0.000029249 0.000007912 -0.000013138 10 1 -0.000003531 -0.000003711 0.000000025 11 1 0.000000002 -0.000000549 0.000000001 12 1 -0.000000006 0.000000546 -0.000000004 13 6 -0.000005280 0.000003535 0.000000315 14 1 0.000005808 0.000000126 0.000001663 15 1 0.000000720 -0.000000233 0.000000015 16 6 -0.000005321 -0.000003619 0.000000258 17 1 0.000005805 -0.000000157 0.000001659 18 1 0.000000716 0.000000222 0.000000012 19 8 0.000131704 -0.000210924 0.000148662 20 8 0.000131741 0.000209677 0.000149280 21 6 -0.000005278 0.000000506 -0.000019377 22 1 0.000034434 0.000000640 -0.000361710 23 1 -0.000366273 0.000000131 0.000086327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366273 RMS 0.000080240 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 = 0.000000656 at pt 37 Maximum DWI gradient std dev = 0.551025382 at pt 271 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25292 NET REACTION COORDINATE UP TO THIS POINT = 5.10398 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000244 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10824 -5.10398 2 -0.10821 -4.85107 3 -0.10809 -4.62516 4 -0.10763 -4.37142 5 -0.10659 -4.12005 6 -0.10441 -3.86459 7 -0.10076 -3.60739 8 -0.09568 -3.34983 9 -0.08933 -3.09218 10 -0.08196 -2.83450 11 -0.07378 -2.57682 12 -0.06499 -2.31912 13 -0.05581 -2.06143 14 -0.04641 -1.80375 15 -0.03700 -1.54607 16 -0.02782 -1.28840 17 -0.01915 -1.03073 18 -0.01142 -0.77307 19 -0.00521 -0.51539 20 -0.00127 -0.25772 21 0.00000 0.00000 22 -0.00101 0.25762 23 -0.00345 0.51522 24 -0.00662 0.77283 25 -0.01010 1.03045 26 -0.01364 1.28809 27 -0.01709 1.54574 28 -0.02039 1.80340 29 -0.02350 2.06108 30 -0.02639 2.31876 31 -0.02906 2.57645 32 -0.03152 2.83415 33 -0.03376 3.09185 34 -0.03581 3.34955 35 -0.03766 3.60725 36 -0.03933 3.86495 37 -0.04084 4.12264 38 -0.04220 4.38033 39 -0.04341 4.63802 40 -0.04450 4.89570 41 -0.04547 5.15338 42 -0.04633 5.41105 43 -0.04710 5.66872 44 -0.04778 5.92639 45 -0.04839 6.18406 46 -0.04893 6.44172 47 -0.04941 6.69939 48 -0.04983 6.95706 49 -0.05020 7.21473 50 -0.05053 7.47240 51 -0.05083 7.73007 52 -0.05109 7.98773 53 -0.05132 8.24539 54 -0.05152 8.50304 55 -0.05171 8.76068 56 -0.05187 9.01832 57 -0.05201 9.27595 58 -0.05215 9.53358 59 -0.05227 9.79121 60 -0.05238 10.04886 61 -0.05248 10.30652 62 -0.05257 10.56420 63 -0.05266 10.82189 64 -0.05273 11.07959 65 -0.05281 11.33731 66 -0.05287 11.59503 67 -0.05293 11.85275 68 -0.05299 12.11048 69 -0.05304 12.36820 70 -0.05308 12.62591 71 -0.05312 12.88362 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034618 -0.668817 -0.668577 2 6 0 -0.816325 -1.301875 -0.021582 3 6 0 -0.814852 1.302864 -0.017487 4 6 0 -2.033858 0.673221 -0.666468 5 1 0 -2.809411 -1.305069 -1.065240 6 1 0 -2.807930 1.311593 -1.061129 7 6 0 0.406808 -0.777667 -0.823665 8 1 0 0.459565 -1.228327 -1.833210 9 6 0 0.407692 0.779796 -0.821210 10 1 0 0.460973 1.233577 -1.829329 11 1 0 -0.839594 2.409681 -0.027208 12 1 0 -0.842319 -2.408628 -0.034782 13 6 0 -0.737546 0.770234 1.436812 14 1 0 0.174206 1.163703 1.920989 15 1 0 -1.592800 1.156979 2.017249 16 6 0 -0.738416 -0.773908 1.434384 17 1 0 0.172891 -1.169925 1.917317 18 1 0 -1.594106 -1.161511 2.013606 19 8 0 1.656600 1.157276 -0.202933 20 8 0 1.655291 -1.158511 -0.206597 21 6 0 2.267109 -0.001909 0.392083 22 1 0 2.075994 -0.003514 1.475076 23 1 0 3.327028 -0.002043 0.097484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517762 0.000000 3 C 2.408168 2.604743 0.000000 4 C 1.342041 2.408168 1.517762 0.000000 5 H 1.078176 2.249805 3.446355 2.161975 0.000000 6 H 2.161975 3.446355 2.249805 1.078176 2.616666 7 C 2.448767 1.553765 2.543813 2.843701 3.268115 8 H 2.808980 2.217048 3.365697 3.345793 3.358850 9 C 2.843705 2.543812 1.553765 2.448769 3.841350 10 H 3.345806 3.365703 2.217048 2.808990 4.209984 11 H 3.364014 3.711633 1.107136 2.202320 4.330942 12 H 2.202320 1.107136 3.711633 3.364014 2.479745 13 C 2.861106 2.535104 1.550695 2.472574 3.854837 14 H 3.865603 3.291475 2.180662 3.436721 4.890232 15 H 3.277560 3.287204 2.183262 2.762407 4.128385 16 C 2.472575 1.550695 2.535103 2.861106 3.289266 17 H 3.436721 2.180663 3.291472 3.865602 4.219957 18 H 2.762409 2.183262 3.287205 3.277563 3.313136 19 O 4.144458 3.492230 2.482673 3.750821 5.172231 20 O 3.750820 2.482674 3.492240 4.144460 4.548880 21 C 4.480471 3.371736 3.371745 4.480474 5.439952 22 H 4.683482 3.505886 3.505903 4.683489 5.658130 23 H 5.456984 4.344090 4.344096 5.456986 6.380100 6 7 8 9 10 6 H 0.000000 7 C 3.841345 0.000000 8 H 4.209968 1.106824 0.000000 9 C 3.268118 1.557465 2.249310 0.000000 10 H 3.358860 2.249310 2.461907 1.106824 0.000000 11 H 2.479745 3.513836 4.264336 2.200610 2.514425 12 H 4.330942 2.200610 2.514429 3.513836 4.264343 13 C 3.289265 2.969056 4.015017 2.531862 3.509816 14 H 4.219956 3.369888 4.460633 2.778768 3.761914 15 H 3.313134 3.976440 4.972718 3.493005 4.361194 16 C 3.854839 2.531864 3.509818 2.969051 4.015015 17 H 4.890232 2.778771 3.761921 3.369878 4.460625 18 H 4.128390 3.493007 4.361195 3.976437 4.972720 19 O 4.548883 2.385643 3.127587 1.443790 2.020027 20 O 5.172232 1.443789 2.020026 2.385642 3.127577 21 C 5.439957 2.353841 3.118212 2.353842 3.118208 22 H 5.658140 2.944437 3.880434 2.944441 3.880435 23 H 6.380104 3.158764 3.667928 3.158764 3.667919 11 12 13 14 15 11 H 0.000000 12 H 4.818315 0.000000 13 C 2.200353 3.504530 0.000000 14 H 2.525019 4.197607 1.104779 0.000000 15 H 2.513242 4.181818 1.103603 1.769639 0.000000 16 C 3.504529 2.200353 1.544144 2.196360 2.190440 17 H 4.197605 2.525020 2.196360 2.333631 2.922693 18 H 4.181820 2.513241 2.190439 2.922691 2.318493 19 O 2.798282 4.357584 2.927541 2.590092 3.935455 20 O 4.357594 2.798279 3.485185 3.480361 4.566955 21 C 3.955145 3.955130 3.273471 2.841909 4.345467 22 H 4.071980 4.071952 2.918245 2.275529 3.885968 23 H 4.815879 4.815869 4.348674 3.824188 5.406804 16 17 18 19 20 16 C 0.000000 17 H 1.104779 0.000000 18 H 1.103603 1.769638 0.000000 19 O 3.485166 3.480333 4.566936 0.000000 20 O 2.927554 2.590107 3.935465 2.315790 0.000000 21 C 3.273463 2.841893 4.345457 1.438914 1.438912 22 H 2.918231 2.275499 3.885950 2.083035 2.083035 23 H 4.348668 3.824176 5.406796 2.055382 2.055380 21 22 23 21 C 0.000000 22 H 1.099728 0.000000 23 H 1.100098 1.860872 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): 1.9947675 1.1846674 1.0819755 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16213 -1.10525 -1.04679 -0.97055 -0.95939 Alpha occ. eigenvalues -- -0.94981 -0.85898 -0.80706 -0.77376 -0.76132 Alpha occ. eigenvalues -- -0.66497 -0.64959 -0.63607 -0.61515 -0.56582 Alpha occ. eigenvalues -- -0.56238 -0.55610 -0.51821 -0.51799 -0.50278 Alpha occ. eigenvalues -- -0.49213 -0.48780 -0.47040 -0.46946 -0.43644 Alpha occ. eigenvalues -- -0.41416 -0.41378 -0.38131 -0.38057 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05995 0.08032 0.11104 0.12197 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13940 0.14477 0.14675 Alpha virt. eigenvalues -- 0.15437 0.16559 0.17455 0.18598 0.19246 Alpha virt. eigenvalues -- 0.19595 0.20203 0.20289 0.20508 0.20909 Alpha virt. eigenvalues -- 0.22151 0.22225 0.22339 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172514 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122136 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122136 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172514 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853453 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853453 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.897359 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862255 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.897359 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862256 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860111 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860111 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.256640 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859142 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866135 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.256640 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859142 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866135 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.486873 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486873 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770559 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.888476 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867728 Mulliken charges: 1 1 C -0.172514 2 C -0.122136 3 C -0.122136 4 C -0.172514 5 H 0.146547 6 H 0.146547 7 C 0.102641 8 H 0.137745 9 C 0.102641 10 H 0.137744 11 H 0.139889 12 H 0.139889 13 C -0.256640 14 H 0.140858 15 H 0.133865 16 C -0.256640 17 H 0.140858 18 H 0.133865 19 O -0.486873 20 O -0.486873 21 C 0.229441 22 H 0.111524 23 H 0.132272 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025967 2 C 0.017752 3 C 0.017753 4 C -0.025967 7 C 0.240386 9 C 0.240386 13 C 0.018084 16 C 0.018083 19 O -0.486873 20 O -0.486873 21 C 0.473237 APT charges: 1 1 C -0.172514 2 C -0.122136 3 C -0.122136 4 C -0.172514 5 H 0.146547 6 H 0.146547 7 C 0.102641 8 H 0.137745 9 C 0.102641 10 H 0.137744 11 H 0.139889 12 H 0.139889 13 C -0.256640 14 H 0.140858 15 H 0.133865 16 C -0.256640 17 H 0.140858 18 H 0.133865 19 O -0.486873 20 O -0.486873 21 C 0.229441 22 H 0.111524 23 H 0.132272 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025967 2 C 0.017752 3 C 0.017753 4 C -0.025967 7 C 0.240386 9 C 0.240386 13 C 0.018084 16 C 0.018083 19 O -0.486873 20 O -0.486873 21 C 0.473237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6060 Y= 0.0003 Z= 0.3932 Tot= 1.6534 N-N= 3.891602448061D+02 E-N=-7.018773797270D+02 KE=-3.769771048635D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.011 -0.006 61.840 7.605 0.032 38.632 This type of calculation cannot be archived. WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 3 minutes 34.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 16:50:25 2018.