Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12472. 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 05-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02339 -0.703 -0.70263 C -1.09413 -1.3548 0.10084 C -1.09404 1.35482 0.10126 C -2.02335 0.70333 -0.70239 H -2.61805 -1.24797 -1.42883 H -2.61801 1.24857 -1.42839 C 0.62811 -0.70027 -0.9964 H 0.36786 -1.4163 -1.75257 C 0.62822 0.70059 -0.99622 H 0.36797 1.41685 -1.75218 H -0.93462 2.42868 0.00856 H -0.9348 -2.42865 0.0078 C -0.70297 0.77027 1.43457 H 0.2885 1.16001 1.7413 H -1.42155 1.14199 2.19474 C -0.70312 -0.7707 1.43437 H 0.28822 -1.16071 1.74113 H -1.42187 -1.14249 2.19433 O 1.69739 1.16501 -0.19872 O 1.69716 -1.16504 -0.19893 C 2.36115 -0.00013 0.35918 H 2.2179 -0.0002 1.44738 H 3.40318 -0.00019 0.01249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023385 -0.702999 -0.702630 2 6 0 -1.094134 -1.354802 0.100839 3 6 0 -1.094036 1.354822 0.101256 4 6 0 -2.023353 0.703332 -0.702393 5 1 0 -2.618047 -1.247967 -1.428829 6 1 0 -2.618012 1.248571 -1.428391 7 6 0 0.628113 -0.700269 -0.996397 8 1 0 0.367860 -1.416304 -1.752572 9 6 0 0.628215 0.700586 -0.996224 10 1 0 0.367972 1.416850 -1.752184 11 1 0 -0.934620 2.428683 0.008563 12 1 0 -0.934795 -2.428646 0.007803 13 6 0 -0.702974 0.770268 1.434571 14 1 0 0.288497 1.160006 1.741304 15 1 0 -1.421547 1.141993 2.194736 16 6 0 -0.703122 -0.770697 1.434367 17 1 0 0.288223 -1.160706 1.741133 18 1 0 -1.421872 -1.142491 2.194332 19 8 0 1.697386 1.165007 -0.198718 20 8 0 1.697163 -1.165039 -0.198930 21 6 0 2.361154 -0.000129 0.359181 22 1 0 2.217902 -0.000202 1.447380 23 1 0 3.403180 -0.000194 0.012489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390653 0.000000 3 C 2.396779 2.709624 0.000000 4 C 1.406331 2.396778 1.390655 0.000000 5 H 1.085347 2.161853 3.382053 2.165396 0.000000 6 H 2.165395 3.382056 2.161854 1.085347 2.496538 7 C 2.667723 2.144406 2.897247 3.014433 3.320320 8 H 2.707256 2.361428 3.640461 3.363574 3.008120 9 C 3.014503 2.897353 2.144443 2.667800 3.810803 10 H 3.363616 3.640536 2.361473 2.707324 4.015236 11 H 3.390964 3.787970 1.089579 2.160471 4.291594 12 H 2.160463 1.089580 3.787971 3.390962 2.508237 13 C 2.912324 2.539246 1.507435 2.512866 3.992473 14 H 3.845569 3.305609 2.153859 3.394828 4.929105 15 H 3.487253 3.274995 2.129605 2.991312 4.502637 16 C 2.512854 1.507437 2.539258 2.912304 3.477444 17 H 3.394850 2.153868 3.305710 3.845626 4.301474 18 H 2.991214 2.129601 3.274907 3.487099 3.816969 19 O 4.193747 3.772500 2.813903 3.782953 5.094956 20 O 3.782813 2.813754 3.772347 4.193629 4.487824 21 C 4.565704 3.720335 3.720317 4.565709 5.435671 22 H 4.806764 3.823310 3.823228 4.806738 5.763324 23 H 5.518418 4.697723 4.697755 5.518448 6.315814 6 7 8 9 10 6 H 0.000000 7 C 3.810764 0.000000 8 H 4.015231 1.073424 0.000000 9 C 3.320398 1.400855 2.262978 0.000000 10 H 3.008199 2.262980 2.833154 1.073423 0.000000 11 H 2.508248 3.639014 4.425153 2.537394 2.412630 12 H 4.291596 2.537398 2.412606 3.639116 4.425223 13 C 3.477455 3.137495 4.010694 2.772307 3.423507 14 H 4.301465 3.327307 4.341756 2.796522 3.503818 15 H 3.817059 4.216440 5.032703 3.818192 4.342361 16 C 3.992447 2.772320 3.423506 3.137659 4.010824 17 H 4.929168 2.796712 3.503947 3.327631 4.342052 18 H 4.502449 3.818213 4.342369 4.216567 5.032768 19 O 4.487955 2.293227 3.293215 1.412384 2.060103 20 O 5.094882 1.412385 2.060093 2.293226 3.293250 21 C 5.435693 2.308943 3.230832 2.308940 3.230862 22 H 5.763294 2.998261 3.958244 2.998234 3.958218 23 H 6.315877 3.034626 3.786024 3.034638 3.786102 11 12 13 14 15 11 H 0.000000 12 H 4.857329 0.000000 13 C 2.199432 3.510336 0.000000 14 H 2.471426 4.168920 1.108601 0.000000 15 H 2.583026 4.215337 1.110125 1.769230 0.000000 16 C 3.510348 2.199444 1.540965 2.192061 2.180064 17 H 4.169036 2.471412 2.192057 2.320712 2.903703 18 H 4.215244 2.583089 2.180068 2.903806 2.284484 19 O 2.926995 4.459301 2.930048 2.397640 3.931526 20 O 4.459167 2.926883 3.489183 3.339863 4.558331 21 C 4.109037 4.109068 3.337492 2.748106 4.356895 22 H 4.231793 4.231929 3.020812 2.270480 3.886996 23 H 4.971516 4.971461 4.413211 3.746480 5.417083 16 17 18 19 20 16 C 0.000000 17 H 1.108592 0.000000 18 H 1.110126 1.769222 0.000000 19 O 3.489463 3.340315 4.558619 0.000000 20 O 2.929937 2.397702 3.931487 2.330046 0.000000 21 C 3.337602 2.748413 4.357070 1.452371 1.452373 22 H 3.020962 2.270842 3.887250 2.082856 2.082871 23 H 4.413290 3.746726 5.417233 2.076544 2.076549 21 22 23 21 C 0.000000 22 H 1.097587 0.000000 23 H 1.098186 1.861128 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8999859 1.0978818 1.0232672 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3691110070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300082018E-02 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.66D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16990 -1.08390 -1.06195 -0.97187 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59962 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48981 -0.47426 -0.46326 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23710 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201380 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080780 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080793 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201377 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857865 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857865 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 3.993085 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823256 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993099 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823253 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870178 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870178 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 4.258260 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857455 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862202 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258258 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857455 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862201 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 6.425840 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425847 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791316 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876218 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871839 Mulliken charges: 1 1 C -0.201380 2 C -0.080780 3 C -0.080793 4 C -0.201377 5 H 0.142135 6 H 0.142135 7 C 0.006915 8 H 0.176744 9 C 0.006901 10 H 0.176747 11 H 0.129822 12 H 0.129822 13 C -0.258260 14 H 0.142545 15 H 0.137798 16 C -0.258258 17 H 0.142545 18 H 0.137799 19 O -0.425840 20 O -0.425847 21 C 0.208684 22 H 0.123782 23 H 0.128161 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059244 2 C 0.049042 3 C 0.049029 4 C -0.059242 7 C 0.183659 9 C 0.183648 13 C 0.022083 16 C 0.022087 19 O -0.425840 20 O -0.425847 21 C 0.460626 APT charges: 1 1 C -0.201380 2 C -0.080780 3 C -0.080793 4 C -0.201377 5 H 0.142135 6 H 0.142135 7 C 0.006915 8 H 0.176744 9 C 0.006901 10 H 0.176747 11 H 0.129822 12 H 0.129822 13 C -0.258260 14 H 0.142545 15 H 0.137798 16 C -0.258258 17 H 0.142545 18 H 0.137799 19 O -0.425840 20 O -0.425847 21 C 0.208684 22 H 0.123782 23 H 0.128161 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059244 2 C 0.049042 3 C 0.049029 4 C -0.059242 7 C 0.183659 9 C 0.183648 13 C 0.022083 16 C 0.022087 19 O -0.425840 20 O -0.425847 21 C 0.460626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0675 Y= -0.0001 Z= 0.2351 Tot= 0.2446 N-N= 3.833691110070D+02 E-N=-6.904718743931D+02 KE=-3.754916895635D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.514 0.001 83.839 10.162 0.004 46.270 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019731 0.000018000 -0.000006782 2 6 0.000013742 -0.000004567 0.000003295 3 6 0.000014368 0.000005926 0.000003172 4 6 -0.000014866 -0.000015158 -0.000007303 5 1 -0.000001056 -0.000000121 -0.000000052 6 1 -0.000000623 0.000000303 -0.000000131 7 6 0.000000541 -0.000021877 0.000011501 8 1 0.000003025 0.000000684 -0.000004969 9 6 -0.000005856 0.000014567 0.000009593 10 1 0.000004374 0.000000115 -0.000003507 11 1 -0.000001505 0.000001391 0.000000461 12 1 0.000000611 -0.000000618 0.000001042 13 6 0.000001640 0.000000867 -0.000001476 14 1 -0.000004093 -0.000000732 0.000003986 15 1 0.000000373 0.000001660 0.000000065 16 6 0.000000102 0.000000817 -0.000004556 17 1 -0.000000312 0.000000130 0.000002764 18 1 0.000000144 -0.000001387 0.000000087 19 8 -0.000001329 0.000000257 -0.000001491 20 8 0.000007229 0.000002142 -0.000001670 21 6 -0.000002030 -0.000000836 0.000002578 22 1 0.000005370 -0.000001590 -0.000007478 23 1 -0.000000120 0.000000027 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021877 RMS 0.000006588 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 -2.040797 -0.708696 -0.680515 2 6 0 -1.130341 -1.358555 0.126795 3 6 0 -1.130242 1.358567 0.127213 4 6 0 -2.040765 0.709022 -0.680276 5 1 0 -2.629736 -1.245309 -1.417669 6 1 0 -2.629703 1.245910 -1.417231 7 6 0 0.622237 -0.693085 -0.986906 8 1 0 0.332321 -1.423064 -1.718448 9 6 0 0.622339 0.693400 -0.986735 10 1 0 0.332438 1.423603 -1.718059 11 1 0 -0.954613 2.429564 0.029280 12 1 0 -0.954789 -2.429534 0.028521 13 6 0 -0.722063 0.770145 1.453199 14 1 0 0.269628 1.160508 1.757029 15 1 0 -1.438883 1.141173 2.216381 16 6 0 -0.722210 -0.770580 1.452996 17 1 0 0.269354 -1.161213 1.756860 18 1 0 -1.439208 -1.141677 2.215978 19 8 0 1.678031 1.165352 -0.178638 20 8 0 1.677807 -1.165389 -0.178851 21 6 0 2.342599 -0.000132 0.379245 22 1 0 2.198671 -0.000205 1.467281 23 1 0 3.384588 -0.000197 0.032605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379491 0.000000 3 C 2.398981 2.717122 0.000000 4 C 1.417718 2.398981 1.379492 0.000000 5 H 1.085448 2.155546 3.378655 2.170264 0.000000 6 H 2.170264 3.378659 2.155547 1.085448 2.491218 7 C 2.680647 2.180530 2.919198 3.025146 3.326535 8 H 2.686878 2.355518 3.644589 3.354867 2.982590 9 C 3.025216 2.919307 2.180566 2.680724 3.810549 10 H 3.354912 3.644668 2.355566 2.686952 3.998474 11 H 3.395921 3.793446 1.089711 2.154869 4.290033 12 H 2.154861 1.089712 3.793446 3.395920 2.509841 13 C 2.911833 2.541142 1.507014 2.508870 3.992888 14 H 3.843645 3.311081 2.157583 3.388541 4.926761 15 H 3.489459 3.272645 2.123003 2.989923 4.507742 16 C 2.508858 1.507015 2.541152 2.911814 3.479186 17 H 3.388564 2.157591 3.311179 3.843704 4.299933 18 H 2.989825 2.122998 3.272555 3.489305 3.825113 19 O 4.194474 3.788185 2.831479 3.780121 5.089532 20 O 3.779980 2.831329 3.788029 4.194356 4.482854 21 C 4.565010 3.737694 3.737674 4.565015 5.431711 22 H 4.805005 3.837230 3.837148 4.804979 5.760792 23 H 5.517727 4.715781 4.715812 5.517758 6.310760 6 7 8 9 10 6 H 0.000000 7 C 3.810511 0.000000 8 H 3.998467 1.073348 0.000000 9 C 3.326615 1.386484 2.258082 0.000000 10 H 2.982675 2.258082 2.846667 1.073347 0.000000 11 H 2.509852 3.642805 4.421934 2.556038 2.391998 12 H 4.290037 2.556044 2.391973 3.642910 4.422008 13 C 3.479197 3.146792 3.997654 2.786860 3.405269 14 H 4.299923 3.330064 4.331019 2.805502 3.485599 15 H 3.825200 4.227738 5.019498 3.835243 4.324022 16 C 3.992863 2.786874 3.405265 3.146957 3.997788 17 H 4.926826 2.805694 3.485727 3.330390 4.331317 18 H 4.507555 3.835266 4.324027 4.227867 5.019566 19 O 4.482987 2.285122 3.298764 1.410761 2.060856 20 O 5.089458 1.410763 2.060846 2.285122 3.298796 21 C 5.431734 2.303519 3.235162 2.303516 3.235190 22 H 5.760764 2.998043 3.956850 2.998017 3.956823 23 H 6.310824 3.024910 3.795665 3.024923 3.795742 11 12 13 14 15 11 H 0.000000 12 H 4.859098 0.000000 13 C 2.198930 3.510244 0.000000 14 H 2.468681 4.168374 1.108217 0.000000 15 H 2.584159 4.215569 1.110828 1.769290 0.000000 16 C 3.510256 2.198943 1.540725 2.192095 2.179719 17 H 4.168489 2.468667 2.192090 2.321721 2.903483 18 H 4.215476 2.584223 2.179723 2.903586 2.282849 19 O 2.927845 4.460702 2.929084 2.393832 3.930885 20 O 4.460565 2.927734 3.488446 3.337724 4.557534 21 C 4.110658 4.110690 3.337493 2.746377 4.356289 22 H 4.232591 4.232727 3.020649 2.269894 3.885318 23 H 4.973170 4.973117 4.413173 3.744844 5.416408 16 17 18 19 20 16 C 0.000000 17 H 1.108209 0.000000 18 H 1.110829 1.769282 0.000000 19 O 3.488728 3.338177 4.557823 0.000000 20 O 2.928973 2.393895 3.930847 2.330740 0.000000 21 C 3.337602 2.746685 4.356465 1.453010 1.453012 22 H 3.020800 2.270255 3.885572 2.082940 2.082956 23 H 4.413252 3.745089 5.416559 2.077370 2.077375 21 22 23 21 C 0.000000 22 H 1.097514 0.000000 23 H 1.098135 1.861369 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8962341 1.0946806 1.0205369 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2063963531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.037073 -0.000005 0.036935 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.643422661960E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.88D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.60D-06 Max=1.80D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=3.83D-07 Max=3.95D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.17D-08 Max=1.14D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550512 -0.002780733 0.001055562 2 6 -0.010233685 -0.003173152 0.005039557 3 6 -0.010232301 0.003172776 0.005040220 4 6 0.000555199 0.002782906 0.001055907 5 1 0.000439266 0.000171884 -0.000420552 6 1 0.000439559 -0.000171591 -0.000420645 7 6 0.009026533 0.002850016 -0.007072235 8 1 -0.000743741 -0.000110057 0.000962134 9 6 0.009019960 -0.002855098 -0.007075230 10 1 -0.000742123 0.000110734 0.000963516 11 1 -0.000152171 0.000060416 0.000152403 12 1 -0.000150116 -0.000059757 0.000153023 13 6 0.000096867 -0.000040684 -0.000513685 14 1 0.000029180 0.000033120 -0.000278465 15 1 0.000173247 -0.000068253 0.000183257 16 6 0.000095344 0.000042397 -0.000516382 17 1 0.000032992 -0.000033634 -0.000279615 18 1 0.000173005 0.000068480 0.000183377 19 8 0.000370637 0.000288037 0.000624062 20 8 0.000378164 -0.000285241 0.000623216 21 6 0.000787413 -0.000000968 0.000485934 22 1 0.000035229 -0.000001596 0.000020372 23 1 0.000051029 0.000000000 0.000034270 ------------------------------------------------------------------- Cartesian Forces: Max 0.010233685 RMS 0.002910958 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 = 0.000020112 at pt 18 Maximum DWI gradient std dev = 0.028922399 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 0.25764 # 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 -2.039682 -0.713310 -0.678589 2 6 0 -1.146725 -1.363237 0.134354 3 6 0 -1.146623 1.363251 0.134775 4 6 0 -2.039643 0.713639 -0.678351 5 1 0 -2.622312 -1.242733 -1.425856 6 1 0 -2.622271 1.243342 -1.425422 7 6 0 0.636475 -0.687825 -0.997762 8 1 0 0.318098 -1.428707 -1.704858 9 6 0 0.636567 0.688130 -0.997593 10 1 0 0.318226 1.429247 -1.704458 11 1 0 -0.958290 2.431584 0.032530 12 1 0 -0.958443 -2.431547 0.031772 13 6 0 -0.722013 0.770093 1.452528 14 1 0 0.270564 1.160932 1.751821 15 1 0 -1.435427 1.139921 2.220390 16 6 0 -0.722157 -0.770524 1.452321 17 1 0 0.270312 -1.161626 1.751622 18 1 0 -1.435741 -1.140426 2.219990 19 8 0 1.678612 1.165726 -0.177881 20 8 0 1.678400 -1.165763 -0.178097 21 6 0 2.343855 -0.000132 0.379971 22 1 0 2.199359 -0.000223 1.467828 23 1 0 3.385754 -0.000191 0.033236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371369 0.000000 3 C 2.402337 2.726488 0.000000 4 C 1.426950 2.402334 1.371369 0.000000 5 H 1.085428 2.150845 3.377037 2.173859 0.000000 6 H 2.173857 3.377039 2.150844 1.085428 2.486075 7 C 2.695244 2.217582 2.944315 3.037719 3.333299 8 H 2.669110 2.352168 3.650299 3.346985 2.959467 9 C 3.037780 2.944409 2.217614 2.695305 3.812078 10 H 3.347042 3.650380 2.352215 2.669183 3.982947 11 H 3.400803 3.800861 1.089615 2.150817 4.289111 12 H 2.150821 1.089615 3.800857 3.400804 2.511259 13 C 2.911769 2.543435 1.506189 2.505990 3.993458 14 H 3.841473 3.316072 2.159674 3.382730 4.923817 15 H 3.493375 3.271192 2.117327 2.991570 4.514515 16 C 2.505977 1.506188 2.543441 2.911747 3.481016 17 H 3.382749 2.159676 3.316158 3.841521 4.297700 18 H 2.991477 2.117322 3.271102 3.493227 3.835442 19 O 4.196093 3.804691 2.849338 3.778926 5.084887 20 O 3.778802 2.849203 3.804544 4.195981 4.478722 21 C 4.565586 3.755334 3.755313 4.565586 5.428433 22 H 4.804693 3.851265 3.851194 4.804667 5.758972 23 H 5.518205 4.734077 4.734103 5.518229 6.306324 6 7 8 9 10 6 H 0.000000 7 C 3.812049 0.000000 8 H 3.982926 1.072499 0.000000 9 C 3.333365 1.375955 2.254473 0.000000 10 H 2.959551 2.254483 2.857954 1.072498 0.000000 11 H 2.511251 3.651779 4.421486 2.577664 2.377246 12 H 4.289120 2.577649 2.377210 3.651854 4.421551 13 C 3.481026 3.158312 3.985679 2.802775 3.388678 14 H 4.297692 3.333466 4.319388 2.813676 3.467005 15 H 3.835523 4.241454 5.008021 3.853918 4.308530 16 C 3.993431 2.802789 3.388674 3.158462 3.985805 17 H 4.923872 2.813837 3.467113 3.333756 4.319654 18 H 4.514336 3.853940 4.308537 4.241570 5.008084 19 O 4.478837 2.279014 3.303595 1.409214 2.061682 20 O 5.084818 1.409214 2.061688 2.279015 3.303623 21 C 5.428451 2.299177 3.238986 2.299178 3.239003 22 H 5.758947 2.999089 3.955457 2.999075 3.955432 23 H 6.306379 3.015681 3.804227 3.015697 3.804287 11 12 13 14 15 11 H 0.000000 12 H 4.863132 0.000000 13 C 2.198357 3.510690 0.000000 14 H 2.465887 4.168325 1.107944 0.000000 15 H 2.585108 4.215798 1.111461 1.769295 0.000000 16 C 3.510706 2.198360 1.540617 2.192195 2.179102 17 H 4.168441 2.465851 2.192192 2.322558 2.902828 18 H 4.215708 2.585171 2.179102 2.902913 2.280347 19 O 2.932563 4.465242 2.928781 2.388801 3.930599 20 O 4.465132 2.932439 3.488332 3.334680 4.556845 21 C 4.115595 4.115604 3.338139 2.743825 4.355438 22 H 4.236097 4.236190 3.021264 2.269181 3.883034 23 H 4.978378 4.978307 4.413782 3.742479 5.415467 16 17 18 19 20 16 C 0.000000 17 H 1.107943 0.000000 18 H 1.111461 1.769303 0.000000 19 O 3.488598 3.335095 4.557117 0.000000 20 O 2.928678 2.388838 3.930565 2.331489 0.000000 21 C 3.338243 2.744098 4.355604 1.453606 1.453604 22 H 3.021401 2.269497 3.883267 2.083020 2.083015 23 H 4.413859 3.742694 5.415611 2.078044 2.078046 21 22 23 21 C 0.000000 22 H 1.097411 0.000000 23 H 1.098079 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): 1.8910852 1.0907505 1.0171713 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9654465195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000118 0.000000 0.000183 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.887720202235E-02 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000606885 -0.003795028 0.001497684 2 6 -0.015960948 -0.005021503 0.008023533 3 6 -0.015959049 0.005020442 0.008025621 4 6 0.000608666 0.003795461 0.001498155 5 1 0.000635358 0.000238539 -0.000658954 6 1 0.000635541 -0.000238217 -0.000659130 7 6 0.014168123 0.004023595 -0.011222763 8 1 -0.001039740 -0.000272712 0.001235283 9 6 0.014165477 -0.004024148 -0.011223551 10 1 -0.001039596 0.000272178 0.001235231 11 1 -0.000410880 0.000190103 0.000337802 12 1 -0.000410886 -0.000189990 0.000337677 13 6 -0.000126219 -0.000016106 -0.000601363 14 1 0.000075903 0.000038533 -0.000501349 15 1 0.000336112 -0.000125806 0.000384908 16 6 -0.000124222 0.000017974 -0.000602387 17 1 0.000076220 -0.000038015 -0.000501827 18 1 0.000336625 0.000125384 0.000385176 19 8 0.000947023 0.000489225 0.001056973 20 8 0.000951995 -0.000490065 0.001053238 21 6 0.001364647 0.000000087 0.000794784 22 1 0.000062219 -0.000000169 0.000048459 23 1 0.000100745 0.000000238 0.000056803 ------------------------------------------------------------------- Cartesian Forces: Max 0.015960948 RMS 0.004544505 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 = 0.000016874 at pt 45 Maximum DWI gradient std dev = 0.018730234 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.51524 # 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 -2.039120 -0.717052 -0.677078 2 6 0 -1.162911 -1.368270 0.142446 3 6 0 -1.162807 1.368282 0.142868 4 6 0 -2.039080 0.717381 -0.676839 5 1 0 -2.615138 -1.240186 -1.433895 6 1 0 -2.615095 1.240798 -1.433463 7 6 0 0.650866 -0.683715 -1.009100 8 1 0 0.305890 -1.433645 -1.692663 9 6 0 0.650956 0.684021 -1.008932 10 1 0 0.306020 1.434179 -1.692263 11 1 0 -0.964420 2.434368 0.037201 12 1 0 -0.964574 -2.434332 0.036442 13 6 0 -0.722281 0.770093 1.452039 14 1 0 0.271718 1.161279 1.745476 15 1 0 -1.431033 1.138391 2.225729 16 6 0 -0.722424 -0.770523 1.451831 17 1 0 0.271470 -1.161968 1.745274 18 1 0 -1.431342 -1.138900 2.225333 19 8 0 1.679482 1.166107 -0.177053 20 8 0 1.679272 -1.166145 -0.177273 21 6 0 2.345289 -0.000132 0.380786 22 1 0 2.200191 -0.000225 1.468467 23 1 0 3.387109 -0.000189 0.033958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365081 0.000000 3 C 2.406003 2.736552 0.000000 4 C 1.434433 2.406000 1.365081 0.000000 5 H 1.085467 2.147141 3.376322 2.176476 0.000000 6 H 2.176475 3.376323 2.147140 1.085467 2.480984 7 C 2.710604 2.254875 2.971050 3.051111 3.340194 8 H 2.654051 2.351441 3.657464 3.340313 2.938841 9 C 3.051170 2.971141 2.254905 2.710662 3.814516 10 H 3.340370 3.657544 2.351489 2.654124 3.968897 11 H 3.405381 3.809269 1.089524 2.147741 4.288513 12 H 2.147745 1.089524 3.809264 3.405382 2.512415 13 C 2.911839 2.545935 1.505265 2.503769 3.994089 14 H 3.838863 3.320615 2.160802 3.377046 4.920302 15 H 3.498389 3.270368 2.112606 2.995308 4.522452 16 C 2.503757 1.505264 2.545940 2.911817 3.482867 17 H 3.377064 2.160803 3.320696 3.838909 4.294850 18 H 2.995219 2.112601 3.270280 3.498245 3.847281 19 O 4.198132 3.821563 2.867374 3.778735 5.080714 20 O 3.778615 2.867243 3.821417 4.198021 4.475102 21 C 4.566847 3.773072 3.773050 4.566846 5.425553 22 H 4.805097 3.865273 3.865201 4.805071 5.757481 23 H 5.519368 4.752484 4.752506 5.519390 6.302313 6 7 8 9 10 6 H 0.000000 7 C 3.814490 0.000000 8 H 3.968876 1.071757 0.000000 9 C 3.340257 1.367736 2.251903 0.000000 10 H 2.938925 2.251912 2.867824 1.071755 0.000000 11 H 2.512407 3.664197 4.423533 2.601452 2.367581 12 H 4.288521 2.601435 2.367542 3.664269 4.423596 13 C 3.482877 3.171166 3.975267 2.819498 3.374173 14 H 4.294841 3.336982 4.307621 2.821057 3.448724 15 H 3.847359 4.256582 4.998606 3.873521 4.295987 16 C 3.994062 2.819511 3.374167 3.171313 3.975391 17 H 4.920357 2.821213 3.448826 3.337265 4.307880 18 H 4.522280 3.873543 4.295990 4.256697 4.998671 19 O 4.475213 2.274245 3.307951 1.407940 2.062552 20 O 5.080647 1.407940 2.062558 2.274248 3.307976 21 C 5.425570 2.295677 3.242421 2.295679 3.242437 22 H 5.757456 3.000983 3.954214 3.000971 3.954189 23 H 6.302367 3.007026 3.811814 3.007041 3.811871 11 12 13 14 15 11 H 0.000000 12 H 4.868700 0.000000 13 C 2.197774 3.511547 0.000000 14 H 2.463127 4.168649 1.107775 0.000000 15 H 2.585912 4.216030 1.112011 1.769330 0.000000 16 C 3.511562 2.197777 1.540616 2.192351 2.178301 17 H 4.168762 2.463092 2.192348 2.323248 2.901897 18 H 4.215943 2.585973 2.178303 2.901982 2.277290 19 O 2.940172 4.472110 2.929033 2.382843 3.930577 20 O 4.472002 2.940051 3.488715 3.330927 4.556238 21 C 4.122987 4.122996 3.339284 2.740612 4.354384 22 H 4.241524 4.241616 3.022333 2.268222 3.880165 23 H 4.986270 4.986202 4.414904 3.739514 5.414307 16 17 18 19 20 16 C 0.000000 17 H 1.107774 0.000000 18 H 1.112012 1.769338 0.000000 19 O 3.488975 3.331332 4.556505 0.000000 20 O 2.928931 2.382878 3.930544 2.332252 0.000000 21 C 3.339386 2.740879 4.354548 1.454166 1.454164 22 H 3.022468 2.268531 3.880393 2.083076 2.083071 23 H 4.414979 3.739725 5.414449 2.078645 2.078648 21 22 23 21 C 0.000000 22 H 1.097317 0.000000 23 H 1.098034 1.861879 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851945 1.0863548 1.0134630 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6758194240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120554105626E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.38D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.42D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.62D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174699 -0.003601699 0.001365706 2 6 -0.018428349 -0.006095803 0.009775766 3 6 -0.018426320 0.006094111 0.009777985 4 6 0.000176141 0.003602165 0.001366230 5 1 0.000695430 0.000259704 -0.000747130 6 1 0.000695554 -0.000259374 -0.000747305 7 6 0.016634843 0.003581447 -0.013489180 8 1 -0.000993627 -0.000300295 0.001202288 9 6 0.016632654 -0.003581177 -0.013490065 10 1 -0.000993385 0.000299797 0.001202182 11 1 -0.000744566 0.000311953 0.000542483 12 1 -0.000744686 -0.000312026 0.000542384 13 6 -0.000544337 0.000044422 -0.000436104 14 1 0.000110233 0.000029376 -0.000686885 15 1 0.000489572 -0.000167811 0.000582859 16 6 -0.000542332 -0.000042951 -0.000436870 17 1 0.000110670 -0.000028842 -0.000687246 18 1 0.000490055 0.000167478 0.000583130 19 8 0.001590053 0.000576074 0.001317773 20 8 0.001594323 -0.000576589 0.001313724 21 6 0.001790659 -0.000000003 0.001008311 22 1 0.000092570 -0.000000145 0.000064367 23 1 0.000140145 0.000000188 0.000075597 ------------------------------------------------------------------- Cartesian Forces: Max 0.018428349 RMS 0.005306649 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 = 0.010336344 at pt 47 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 0.77286 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039057 -0.720005 -0.675938 2 6 0 -1.178891 -1.373511 0.150933 3 6 0 -1.178785 1.373522 0.151358 4 6 0 -2.039016 0.720334 -0.675698 5 1 0 -2.608379 -1.237753 -1.441595 6 1 0 -2.608335 1.238368 -1.441164 7 6 0 0.665329 -0.680681 -1.020817 8 1 0 0.296287 -1.437789 -1.682490 9 6 0 0.665417 0.680987 -1.020650 10 1 0 0.296420 1.438318 -1.682091 11 1 0 -0.973439 2.437967 0.043486 12 1 0 -0.973595 -2.437931 0.042726 13 6 0 -0.722912 0.770147 1.451789 14 1 0 0.273066 1.161477 1.737996 15 1 0 -1.425611 1.136681 2.232457 16 6 0 -0.723053 -0.770575 1.451580 17 1 0 0.272822 -1.162161 1.737791 18 1 0 -1.425915 -1.137194 2.232063 19 8 0 1.680673 1.166480 -0.176184 20 8 0 1.680466 -1.166518 -0.176406 21 6 0 2.346911 -0.000132 0.381676 22 1 0 2.201231 -0.000226 1.469181 23 1 0 3.388690 -0.000187 0.034799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360394 0.000000 3 C 2.409842 2.747033 0.000000 4 C 1.440339 2.409839 1.360394 0.000000 5 H 1.085551 2.144298 3.376387 2.178274 0.000000 6 H 2.178273 3.376388 2.144296 1.085552 2.476121 7 C 2.726572 2.292195 2.999084 3.065197 3.347320 8 H 2.642384 2.354087 3.666375 3.335381 2.921495 9 C 3.065255 2.999174 2.292224 2.726628 3.817919 10 H 3.335439 3.666456 2.354137 2.642458 3.956899 11 H 3.409677 3.818523 1.089425 2.145446 4.288287 12 H 2.145450 1.089424 3.818518 3.409676 2.513196 13 C 2.912046 2.548610 1.504328 2.502161 3.994786 14 H 3.835748 3.324622 2.161077 3.371387 4.916180 15 H 3.504620 3.270272 2.109026 3.001163 4.531615 16 C 2.502150 1.504327 2.548612 2.912024 3.484705 17 H 3.371405 2.161078 3.324699 3.835794 4.291332 18 H 3.001076 2.109021 3.270184 3.504480 3.860582 19 O 4.200591 3.838706 2.885594 3.779503 5.077161 20 O 3.779386 2.885467 3.838561 4.200482 4.472133 21 C 4.568750 3.790869 3.790845 4.568749 5.423184 22 H 4.806210 3.879292 3.879220 4.806184 5.756426 23 H 5.521206 4.770985 4.771005 5.521227 6.298900 6 7 8 9 10 6 H 0.000000 7 C 3.817895 0.000000 8 H 3.956878 1.071082 0.000000 9 C 3.347381 1.361669 2.250223 0.000000 10 H 2.921580 2.250230 2.876107 1.071081 0.000000 11 H 2.513187 3.680254 4.428621 2.627777 2.364203 12 H 4.288296 2.627760 2.364161 3.680324 4.428684 13 C 3.484714 3.185262 3.967046 2.836963 3.362542 14 H 4.291322 3.340429 4.296097 2.827532 3.431353 15 H 3.860657 4.273012 4.991958 3.893939 4.287198 16 C 3.994761 2.836976 3.362532 3.185405 3.967169 17 H 4.916235 2.827685 3.431449 3.340707 4.296352 18 H 4.531447 3.893962 4.287198 4.273125 4.992024 19 O 4.472241 2.270756 3.311751 1.406972 2.063446 20 O 5.077096 1.406972 2.063451 2.270759 3.311773 21 C 5.423200 2.293000 3.245412 2.293003 3.245426 22 H 5.756401 3.003681 3.953281 3.003670 3.953256 23 H 6.298952 2.999015 3.818211 2.999031 3.818265 11 12 13 14 15 11 H 0.000000 12 H 4.875898 0.000000 13 C 2.197204 3.512843 0.000000 14 H 2.460603 4.169394 1.107711 0.000000 15 H 2.586387 4.216290 1.112465 1.769353 0.000000 16 C 3.512857 2.197207 1.540722 2.192513 2.177380 17 H 4.169503 2.460568 2.192509 2.323638 2.900698 18 H 4.216205 2.586447 2.177382 2.900780 2.273876 19 O 2.951144 4.481611 2.929948 2.376020 3.930832 20 O 4.481504 2.951026 3.489687 3.326451 4.555773 21 C 4.133210 4.133221 3.341000 2.736745 4.353121 22 H 4.249226 4.249318 3.023969 2.267077 3.876743 23 H 4.997284 4.997218 4.416621 3.735968 5.412916 16 17 18 19 20 16 C 0.000000 17 H 1.107711 0.000000 18 H 1.112465 1.769360 0.000000 19 O 3.489942 3.326847 4.556035 0.000000 20 O 2.929849 2.376054 3.930800 2.332997 0.000000 21 C 3.341101 2.737006 4.353281 1.454670 1.454668 22 H 3.024101 2.267378 3.876967 2.083125 2.083120 23 H 4.416695 3.736173 5.413056 2.079170 2.079173 21 22 23 21 C 0.000000 22 H 1.097219 0.000000 23 H 1.098010 1.862125 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786439 1.0814979 1.0094363 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3381179347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155354414512E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.44D-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=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278365 -0.002986650 0.001092210 2 6 -0.019085634 -0.006443125 0.010518868 3 6 -0.019083572 0.006441145 0.010521010 4 6 -0.000277194 0.002987149 0.001092596 5 1 0.000675774 0.000252839 -0.000740208 6 1 0.000675866 -0.000252528 -0.000740381 7 6 0.017429208 0.002741320 -0.014421952 8 1 -0.000772638 -0.000268953 0.001000481 9 6 0.017427570 -0.002740605 -0.014422707 10 1 -0.000772379 0.000268513 0.001000318 11 1 -0.001074263 0.000410036 0.000728079 12 1 -0.001074469 -0.000410186 0.000727975 13 6 -0.001008350 0.000106786 -0.000141001 14 1 0.000131225 0.000010692 -0.000827127 15 1 0.000616336 -0.000186187 0.000739377 16 6 -0.001006355 -0.000105578 -0.000141539 17 1 0.000131660 -0.000010139 -0.000827402 18 1 0.000616778 0.000185787 0.000739669 19 8 0.002175800 0.000568394 0.001404082 20 8 0.002179584 -0.000568681 0.001399891 21 6 0.002085975 -0.000000067 0.001129910 22 1 0.000116520 -0.000000122 0.000074711 23 1 0.000170923 0.000000158 0.000093140 ------------------------------------------------------------------- Cartesian Forces: Max 0.019085634 RMS 0.005550881 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 = 0.007209791 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.03050 # 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 -2.039366 -0.722312 -0.675079 2 6 0 -1.194687 -1.378764 0.159642 3 6 0 -1.194580 1.378774 0.160068 4 6 0 -2.039324 0.722642 -0.674839 5 1 0 -2.602130 -1.235477 -1.448798 6 1 0 -2.602085 1.236095 -1.448370 7 6 0 0.679781 -0.678481 -1.032765 8 1 0 0.289495 -1.441150 -1.674605 9 6 0 0.679868 0.678788 -1.032598 10 1 0 0.289630 1.441675 -1.674207 11 1 0 -0.985394 2.442287 0.051361 12 1 0 -0.985553 -2.442253 0.050599 13 6 0 -0.723911 0.770244 1.451801 14 1 0 0.274555 1.161484 1.729450 15 1 0 -1.419206 1.134941 2.240409 16 6 0 -0.724051 -0.770672 1.451592 17 1 0 0.274316 -1.162162 1.729243 18 1 0 -1.419506 -1.135458 2.240019 19 8 0 1.682179 1.166818 -0.175321 20 8 0 1.681975 -1.166856 -0.175546 21 6 0 2.348713 -0.000132 0.382628 22 1 0 2.202452 -0.000227 1.469956 23 1 0 3.390506 -0.000186 0.035800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356898 0.000000 3 C 2.413647 2.757538 0.000000 4 C 1.444953 2.413644 1.356898 0.000000 5 H 1.085672 2.142080 3.376974 2.179447 0.000000 6 H 2.179447 3.376975 2.142079 1.085672 2.471571 7 C 2.742922 2.329348 3.027933 3.079738 3.354738 8 H 2.634269 2.360329 3.677020 3.332405 2.907711 9 C 3.079794 3.028021 2.329375 2.742976 3.822191 10 H 3.332465 3.677102 2.360382 2.634345 3.947180 11 H 3.413686 3.828310 1.089328 2.143668 4.288386 12 H 2.143672 1.089328 3.828305 3.413686 2.513528 13 C 2.912347 2.551381 1.503467 2.501035 3.995510 14 H 3.832059 3.328037 2.160679 3.365594 4.911415 15 H 3.511988 3.270889 2.106592 3.008855 4.541855 16 C 2.501024 1.503466 2.551382 2.912325 3.486473 17 H 3.365613 2.160679 3.328110 3.832104 4.287104 18 H 3.008772 2.106587 3.270802 3.511852 3.875045 19 O 4.203387 3.855976 2.903989 3.781057 5.074255 20 O 3.780943 2.903866 3.855831 4.203279 4.469836 21 C 4.571162 3.808679 3.808653 4.571160 5.421351 22 H 4.807869 3.893307 3.893235 4.807842 5.755778 23 H 5.523615 4.789552 4.789571 5.523634 6.296163 6 7 8 9 10 6 H 0.000000 7 C 3.822169 0.000000 8 H 3.947158 1.070489 0.000000 9 C 3.354799 1.357268 2.249155 0.000000 10 H 2.907797 2.249162 2.882825 1.070488 0.000000 11 H 2.513519 3.699639 4.436821 2.656689 2.367382 12 H 4.288394 2.656672 2.367337 3.699707 4.436885 13 C 3.486481 3.200348 3.961272 2.855031 3.354104 14 H 4.287093 3.343577 4.285034 2.833053 3.415204 15 H 3.875116 4.290445 4.988311 3.914942 4.282339 16 C 3.995486 2.855043 3.354091 3.200488 3.961395 17 H 4.911470 2.833202 3.415295 3.343850 4.285286 18 H 4.541692 3.914964 4.282337 4.290557 4.988379 19 O 4.469941 2.268290 3.314954 1.406316 2.064315 20 O 5.074192 1.406316 2.064319 2.268294 3.314973 21 C 5.421366 2.291031 3.247940 2.291035 3.247953 22 H 5.755754 3.007020 3.952712 3.007009 3.952687 23 H 6.296213 2.991646 3.823367 2.991661 3.823417 11 12 13 14 15 11 H 0.000000 12 H 4.884539 0.000000 13 C 2.196664 3.514536 0.000000 14 H 2.458437 4.170531 1.107742 0.000000 15 H 2.586364 4.216591 1.112808 1.769353 0.000000 16 C 3.514548 2.196667 1.540916 2.192634 2.176427 17 H 4.170636 2.458403 2.192630 2.323646 2.899309 18 H 4.216507 2.586423 2.176429 2.899390 2.270399 19 O 2.965494 4.493687 2.931564 2.368457 3.931331 20 O 4.493579 2.965380 3.491261 3.321296 4.555484 21 C 4.146254 4.146266 3.343296 2.732291 4.351661 22 H 4.259185 4.259277 3.026146 2.265766 3.872804 23 H 5.011429 5.011367 4.418942 3.731900 5.411298 16 17 18 19 20 16 C 0.000000 17 H 1.107741 0.000000 18 H 1.112809 1.769361 0.000000 19 O 3.491512 3.321685 4.555743 0.000000 20 O 2.931467 2.368490 3.931300 2.333674 0.000000 21 C 3.343395 2.732546 4.351820 1.455111 1.455109 22 H 3.026275 2.266060 3.873025 2.083175 2.083170 23 H 4.419015 3.732101 5.411436 2.079628 2.079631 21 22 23 21 C 0.000000 22 H 1.097122 0.000000 23 H 1.098008 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): 1.8716436 1.0762434 1.0051629 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9611723833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190711026463E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=7.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.48D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.11D-09 Max=5.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000618099 -0.002323555 0.000826439 2 6 -0.018773550 -0.006274717 0.010585322 3 6 -0.018771549 0.006272691 0.010587272 4 6 -0.000617126 0.002324090 0.000826628 5 1 0.000612946 0.000230582 -0.000679816 6 1 0.000613027 -0.000230306 -0.000679983 7 6 0.017261552 0.001952014 -0.014474133 8 1 -0.000490128 -0.000215181 0.000732755 9 6 0.017260378 -0.001951117 -0.014474749 10 1 -0.000489867 0.000214812 0.000732555 11 1 -0.001357746 0.000474995 0.000878187 12 1 -0.001357998 -0.000475191 0.000878080 13 6 -0.001437012 0.000152564 0.000189325 14 1 0.000138154 -0.000012102 -0.000922165 15 1 0.000709012 -0.000180870 0.000841695 16 6 -0.001435067 -0.000151614 0.000188959 17 1 0.000138588 0.000012657 -0.000922385 18 1 0.000709416 0.000180425 0.000841997 19 8 0.002649446 0.000488366 0.001338729 20 8 0.002652887 -0.000488462 0.001334514 21 6 0.002276666 -0.000000102 0.001180647 22 1 0.000131736 -0.000000114 0.000079834 23 1 0.000194333 0.000000134 0.000110293 ------------------------------------------------------------------- Cartesian Forces: Max 0.018773550 RMS 0.005497643 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 = 0.000004031 at pt 34 Maximum DWI gradient std dev = 0.005234010 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.28815 # 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 -2.039941 -0.724108 -0.674430 2 6 0 -1.210328 -1.383871 0.168447 3 6 0 -1.210219 1.383879 0.168874 4 6 0 -2.039898 0.724438 -0.674190 5 1 0 -2.596465 -1.233390 -1.455397 6 1 0 -2.596419 1.234011 -1.454970 7 6 0 0.694175 -0.676893 -1.044804 8 1 0 0.285514 -1.443786 -1.669089 9 6 0 0.694261 0.677201 -1.044638 10 1 0 0.285653 1.444308 -1.668692 11 1 0 -1.000184 2.447194 0.060746 12 1 0 -1.000345 -2.447162 0.059983 13 6 0 -0.725272 0.770372 1.452084 14 1 0 0.276117 1.161277 1.719944 15 1 0 -1.411918 1.133317 2.249358 16 6 0 -0.725410 -0.770799 1.451875 17 1 0 0.275882 -1.161950 1.719735 18 1 0 -1.412214 -1.133839 2.248970 19 8 0 1.683985 1.167097 -0.174518 20 8 0 1.683783 -1.167135 -0.174745 21 6 0 2.350687 -0.000132 0.383625 22 1 0 2.203810 -0.000228 1.470775 23 1 0 3.392565 -0.000185 0.036995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354248 0.000000 3 C 2.417273 2.767751 0.000000 4 C 1.448546 2.417270 1.354248 0.000000 5 H 1.085817 2.140301 3.377874 2.180170 0.000000 6 H 2.180170 3.377875 2.140300 1.085817 2.467402 7 C 2.759492 2.366205 3.057207 3.094550 3.362527 8 H 2.629644 2.370163 3.689311 3.331451 2.897540 9 C 3.094605 3.057295 2.366231 2.759545 3.827265 10 H 3.331512 3.689396 2.370219 2.629721 3.939818 11 H 3.417416 3.838336 1.089240 2.142201 4.288764 12 H 2.142204 1.089240 3.838330 3.417415 2.513408 13 C 2.912711 2.554167 1.502728 2.500279 3.996233 14 H 3.827771 3.330832 2.159760 3.359558 4.906012 15 H 3.520365 3.272165 2.105202 3.018058 4.552984 16 C 2.500269 1.502728 2.554167 2.912690 3.488132 17 H 3.359578 2.159760 3.330902 3.827816 4.282166 18 H 3.017977 2.105196 3.272079 3.520234 3.890334 19 O 4.206447 3.873256 2.922555 3.783243 5.072006 20 O 3.783131 2.922436 3.873112 4.206340 4.468219 21 C 4.573974 3.826469 3.826442 4.573971 5.420077 22 H 4.809920 3.907284 3.907211 4.809894 5.755503 23 H 5.526510 4.808169 4.808185 5.526529 6.294165 6 7 8 9 10 6 H 0.000000 7 C 3.827244 0.000000 8 H 3.939795 1.069981 0.000000 9 C 3.362586 1.354094 2.248466 0.000000 10 H 2.897627 2.248471 2.888095 1.069980 0.000000 11 H 2.513399 3.721963 4.448041 2.688102 2.376996 12 H 4.288773 2.688085 2.376949 3.722032 4.448106 13 C 3.488140 3.216187 3.958018 2.873566 3.348941 14 H 4.282153 3.346263 4.274575 2.837621 3.400450 15 H 3.890402 4.308595 4.987681 3.936298 4.281306 16 C 3.996209 2.873577 3.348924 3.216325 3.958142 17 H 4.906067 2.837768 3.400537 3.346532 4.274824 18 H 4.552826 3.936321 4.281300 4.308707 4.987752 19 O 4.468321 2.266589 3.317556 1.405938 2.065124 20 O 5.071943 1.405939 2.065128 2.266593 3.317572 21 C 5.420092 2.289639 3.250032 2.289643 3.250043 22 H 5.755479 3.010817 3.952526 3.010807 3.952502 23 H 6.294214 2.984885 3.827332 2.984900 3.827380 11 12 13 14 15 11 H 0.000000 12 H 4.894355 0.000000 13 C 2.196163 3.516552 0.000000 14 H 2.456718 4.172009 1.107851 0.000000 15 H 2.585695 4.216940 1.113039 1.769328 0.000000 16 C 3.516563 2.196166 1.541171 2.192677 2.175530 17 H 4.172111 2.456685 2.192673 2.323227 2.897830 18 H 4.216858 2.585752 2.175531 2.897911 2.267156 19 O 2.983079 4.508158 2.933896 2.360321 3.932039 20 O 4.508049 2.982969 3.493430 3.315551 4.555405 21 C 4.161970 4.161984 3.346163 2.727355 4.350042 22 H 4.271257 4.271350 3.028811 2.264329 3.868412 23 H 5.028565 5.028507 4.421857 3.727407 5.409476 16 17 18 19 20 16 C 0.000000 17 H 1.107851 0.000000 18 H 1.113040 1.769335 0.000000 19 O 3.493677 3.315932 4.555661 0.000000 20 O 2.933800 2.360353 3.932009 2.334233 0.000000 21 C 3.346261 2.727605 4.350199 1.455486 1.455484 22 H 3.028939 2.264616 3.868629 2.083233 2.083228 23 H 4.421928 3.727603 5.409612 2.080031 2.080035 21 22 23 21 C 0.000000 22 H 1.097028 0.000000 23 H 1.098026 1.862489 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643885 1.0706530 1.0007032 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5538412199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225259057514E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-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=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000832136 -0.001751604 0.000607736 2 6 -0.017954951 -0.005786625 0.010241254 3 6 -0.017953079 0.005784697 0.010242939 4 6 -0.000831302 0.001752166 0.000607733 5 1 0.000529768 0.000200870 -0.000594359 6 1 0.000529847 -0.000200635 -0.000594520 7 6 0.016566277 0.001344383 -0.013964858 8 1 -0.000213101 -0.000159714 0.000461358 9 6 0.016565486 -0.001343456 -0.013965362 10 1 -0.000212849 0.000159416 0.000461137 11 1 -0.001574899 0.000506357 0.000987283 12 1 -0.001575174 -0.000506578 0.000987176 13 6 -0.001793239 0.000176102 0.000498273 14 1 0.000132121 -0.000034642 -0.000975663 15 1 0.000765923 -0.000157777 0.000891118 16 6 -0.001791366 -0.000175392 0.000498035 17 1 0.000132545 0.000035187 -0.000975847 18 1 0.000766299 0.000157309 0.000891416 19 8 0.003002764 0.000363454 0.001156417 20 8 0.003005955 -0.000363407 0.001152265 21 6 0.002386278 -0.000000115 0.001179186 22 1 0.000137471 -0.000000110 0.000080446 23 1 0.000211363 0.000000115 0.000126837 ------------------------------------------------------------------- Cartesian Forces: Max 0.017954951 RMS 0.005277034 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 = 0.003939750 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.54581 # 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 -2.040707 -0.725507 -0.673942 2 6 0 -1.225837 -1.388716 0.177269 3 6 0 -1.225727 1.388722 0.177698 4 6 0 -2.040663 0.725839 -0.673702 5 1 0 -2.591434 -1.231516 -1.461336 6 1 0 -2.591387 1.232140 -1.460910 7 6 0 0.708486 -0.675743 -1.056814 8 1 0 0.284190 -1.445788 -1.665871 9 6 0 0.708571 0.676052 -1.056649 10 1 0 0.284331 1.446307 -1.665477 11 1 0 -1.017597 2.452531 0.071522 12 1 0 -1.017761 -2.452502 0.070759 13 6 0 -0.726980 0.770515 1.452631 14 1 0 0.277667 1.160855 1.709614 15 1 0 -1.403887 1.131927 2.259054 16 6 0 -0.727117 -0.770942 1.452422 17 1 0 0.277437 -1.161522 1.709403 18 1 0 -1.404179 -1.132454 2.258669 19 8 0 1.686077 1.167300 -0.173826 20 8 0 1.685877 -1.167338 -0.174056 21 6 0 2.352826 -0.000132 0.384652 22 1 0 2.205247 -0.000230 1.471618 23 1 0 3.394871 -0.000184 0.038417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352190 0.000000 3 C 2.420630 2.777438 0.000000 4 C 1.451346 2.420626 1.352190 0.000000 5 H 1.085972 2.138829 3.378940 2.180585 0.000000 6 H 2.180585 3.378941 2.138827 1.085972 2.463656 7 C 2.776172 2.402685 3.086619 3.109506 3.370755 8 H 2.628284 2.383402 3.703112 3.332462 2.890841 9 C 3.109560 3.086706 2.402711 2.776224 3.833096 10 H 3.332525 3.703198 2.383461 2.628363 3.934773 11 H 3.420877 3.848340 1.089166 2.140909 4.289385 12 H 2.140913 1.089165 3.848335 3.420877 2.512880 13 C 2.913121 2.556890 1.502126 2.499811 3.996939 14 H 3.822900 3.333005 2.158445 3.353221 4.900011 15 H 3.529598 3.274014 2.104692 3.028440 4.564803 16 C 2.499801 1.502126 2.556889 2.913101 3.489669 17 H 3.353242 2.158445 3.333072 3.822945 4.276553 18 H 3.028362 2.104686 3.273930 3.529471 3.906126 19 O 4.209721 3.890466 2.941292 3.785942 5.070414 20 O 3.785832 2.941176 3.890322 4.209616 4.467281 21 C 4.577109 3.844217 3.844189 4.577106 5.419381 22 H 4.812232 3.921169 3.921096 4.812206 5.755556 23 H 5.529833 4.826825 4.826839 5.529851 6.292955 6 7 8 9 10 6 H 0.000000 7 C 3.833076 0.000000 8 H 3.934749 1.069554 0.000000 9 C 3.370814 1.351795 2.247989 0.000000 10 H 2.890929 2.247994 2.892095 1.069553 0.000000 11 H 2.512871 3.746813 4.462071 2.721820 2.392629 12 H 4.289393 2.721804 2.392579 3.746881 4.462137 13 C 3.489676 3.232576 3.957212 2.892442 3.346946 14 H 4.276538 3.348406 4.264802 2.841289 3.387148 15 H 3.906191 4.327213 4.989916 3.957801 4.283790 16 C 3.996917 2.892453 3.346926 3.232712 3.957337 17 H 4.900067 2.841433 3.387230 3.348671 4.265048 18 H 4.564651 3.957824 4.283782 4.327325 4.989990 19 O 4.467381 2.265427 3.319595 1.405781 2.065856 20 O 5.070352 1.405781 2.065859 2.265432 3.319609 21 C 5.419395 2.288697 3.251741 2.288700 3.251752 22 H 5.755533 3.014894 3.952713 3.014884 3.952689 23 H 6.293003 2.978687 3.830236 2.978703 3.830280 11 12 13 14 15 11 H 0.000000 12 H 4.905033 0.000000 13 C 2.195700 3.518802 0.000000 14 H 2.455500 4.173767 1.108026 0.000000 15 H 2.584281 4.217328 1.113166 1.769278 0.000000 16 C 3.518812 2.195703 1.541457 2.192619 2.174760 17 H 4.173865 2.455467 2.192614 2.322378 2.896356 18 H 4.217247 2.584337 2.174762 2.896435 2.264381 19 O 3.003643 4.524767 2.936945 2.351809 3.932942 20 O 4.524658 3.003537 3.496178 3.309342 4.555577 21 C 4.180115 4.180131 3.349580 2.722076 4.348314 22 H 4.285210 4.285303 3.031891 2.262813 3.863636 23 H 5.048443 5.048388 4.425340 3.722615 5.407493 16 17 18 19 20 16 C 0.000000 17 H 1.108026 0.000000 18 H 1.113167 1.769286 0.000000 19 O 3.496421 3.309717 4.555829 0.000000 20 O 2.936851 2.351840 3.932914 2.334637 0.000000 21 C 3.349675 2.722321 4.348469 1.455799 1.455797 22 H 3.032016 2.263093 3.863850 2.083302 2.083297 23 H 4.425410 3.722807 5.407627 2.080394 2.080397 21 22 23 21 C 0.000000 22 H 1.096938 0.000000 23 H 1.098060 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): 1.8570423 1.0647814 0.9961030 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1239667225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000054 0.000000 0.000192 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258252434329E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.36D-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 -0.000949711 -0.001299722 0.000434384 2 6 -0.016883477 -0.005132856 0.009674307 3 6 -0.016881768 0.005131102 0.009675695 4 6 -0.000948976 0.001300298 0.000434231 5 1 0.000440784 0.000168695 -0.000502191 6 1 0.000440864 -0.000168500 -0.000502348 7 6 0.015597374 0.000913972 -0.013117981 8 1 0.000025427 -0.000112017 0.000220381 9 6 0.015596902 -0.000913092 -0.013118402 10 1 0.000025665 0.000111786 0.000220147 11 1 -0.001720508 0.000507684 0.001056236 12 1 -0.001720790 -0.000507921 0.001056133 13 6 -0.002066316 0.000179072 0.000758077 14 1 0.000115304 -0.000053958 -0.000993014 15 1 0.000789429 -0.000125105 0.000896232 16 6 -0.002064519 -0.000178562 0.000757934 17 1 0.000115715 0.000054481 -0.000993176 18 1 0.000789781 0.000124627 0.000896517 19 8 0.003252297 0.000221727 0.000895296 20 8 0.003255316 -0.000221591 0.000891286 21 6 0.002433896 -0.000000114 0.001140406 22 1 0.000134274 -0.000000107 0.000077496 23 1 0.000223038 0.000000101 0.000142354 ------------------------------------------------------------------- Cartesian Forces: Max 0.016883477 RMS 0.004967196 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 = 0.003090496 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80348 # 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 -2.041614 -0.726602 -0.673583 2 6 0 -1.241236 -1.393220 0.186065 3 6 0 -1.241124 1.393224 0.186495 4 6 0 -2.041569 0.726934 -0.673343 5 1 0 -2.587057 -1.229868 -1.466607 6 1 0 -2.587010 1.230493 -1.466183 7 6 0 0.722704 -0.674902 -1.068697 8 1 0 0.285275 -1.447261 -1.664775 9 6 0 0.722789 0.675212 -1.068532 10 1 0 0.285418 1.447778 -1.664383 11 1 0 -1.037352 2.458133 0.083547 12 1 0 -1.037519 -2.458106 0.082783 13 6 0 -0.729018 0.770661 1.453428 14 1 0 0.279119 1.160233 1.698612 15 1 0 -1.395276 1.130843 2.269262 16 6 0 -0.729153 -0.771087 1.453218 17 1 0 0.278894 -1.160895 1.698399 18 1 0 -1.395565 -1.131375 2.268881 19 8 0 1.688449 1.167415 -0.173292 20 8 0 1.688250 -1.167453 -0.173525 21 6 0 2.355123 -0.000133 0.385697 22 1 0 2.206695 -0.000231 1.472463 23 1 0 3.397425 -0.000183 0.040097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350547 0.000000 3 C 2.423671 2.786444 0.000000 4 C 1.453536 2.423668 1.350547 0.000000 5 H 1.086127 2.137578 3.380073 2.180802 0.000000 6 H 2.180801 3.380074 2.137576 1.086127 2.460361 7 C 2.792891 2.438743 3.115971 3.124525 3.379473 8 H 2.629871 2.399742 3.718259 3.335306 2.887355 9 C 3.124578 3.116058 2.438768 2.792942 3.839645 10 H 3.335370 3.718347 2.399804 2.629952 3.931923 11 H 3.424080 3.858108 1.089106 2.139717 4.290211 12 H 2.139720 1.089106 3.858103 3.424080 2.512020 13 C 2.913568 2.559483 1.501651 2.499572 3.997627 14 H 3.817493 3.334576 2.156832 3.346567 4.893481 15 H 3.539518 3.276329 2.104881 3.039698 4.577118 16 C 2.499563 1.501651 2.559481 2.913548 3.491084 17 H 3.346589 2.156832 3.334641 3.817539 4.270327 18 H 3.039623 2.104876 3.276246 3.539395 3.922145 19 O 4.213189 3.907562 2.960208 3.789078 5.069475 20 O 3.788970 2.960096 3.907418 4.213084 4.467014 21 C 4.580516 3.861910 3.861881 4.580513 5.419264 22 H 4.814691 3.934903 3.934830 4.814665 5.755883 23 H 5.533549 4.845517 4.845530 5.533566 6.292560 6 7 8 9 10 6 H 0.000000 7 C 3.839626 0.000000 8 H 3.931898 1.069201 0.000000 9 C 3.379531 1.350114 2.247624 0.000000 10 H 2.887445 2.247628 2.895039 1.069201 0.000000 11 H 2.512012 3.773774 4.478624 2.757570 2.413669 12 H 4.290219 2.757554 2.413617 3.773843 4.478692 13 C 3.491090 3.249348 3.958681 2.911552 3.347882 14 H 4.270311 3.349998 4.255753 2.844147 3.375271 15 H 3.922207 4.346093 4.994749 3.979280 4.289376 16 C 3.997606 2.911562 3.347859 3.249483 3.958807 17 H 4.893538 2.844288 3.375349 3.350259 4.255998 18 H 4.576971 3.979303 4.289365 4.346205 4.994828 19 O 4.467112 2.264630 3.321137 1.405780 2.066507 20 O 5.069414 1.405781 2.066509 2.264634 3.321149 21 C 5.419278 2.288093 3.253136 2.288097 3.253145 22 H 5.755860 3.019090 3.953228 3.019081 3.953206 23 H 6.292607 2.973013 3.832245 2.973028 3.832288 11 12 13 14 15 11 H 0.000000 12 H 4.916239 0.000000 13 C 2.195269 3.521190 0.000000 14 H 2.454806 4.175742 1.108252 0.000000 15 H 2.582084 4.217729 1.113201 1.769210 0.000000 16 C 3.521199 2.195272 1.541748 2.192448 2.174163 17 H 4.175836 2.454774 2.192442 2.321128 2.894960 18 H 4.217650 2.582138 2.174164 2.895037 2.262218 19 O 3.026864 4.543223 2.940710 2.343135 3.934052 20 O 4.543112 3.026763 3.499492 3.302827 4.556041 21 C 4.200387 4.200406 3.353520 2.716613 4.346541 22 H 4.300753 4.300847 3.035300 2.261275 3.858550 23 H 5.070745 5.070694 4.429361 3.717670 5.405403 16 17 18 19 20 16 C 0.000000 17 H 1.108252 0.000000 18 H 1.113202 1.769218 0.000000 19 O 3.499732 3.303195 4.556290 0.000000 20 O 2.940618 2.343165 3.934026 2.334868 0.000000 21 C 3.353615 2.716852 4.346694 1.456053 1.456051 22 H 3.035422 2.261549 3.858762 2.083383 2.083379 23 H 4.429430 3.717856 5.405537 2.080726 2.080729 21 22 23 21 C 0.000000 22 H 1.096855 0.000000 23 H 1.098104 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): 1.8497316 1.0586728 0.9913933 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6778679349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289300312706E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.84D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001003850 -0.000957210 0.000297382 2 6 -0.015702708 -0.004420466 0.009003560 3 6 -0.015701176 0.004418912 0.009004660 4 6 -0.001003193 0.000957788 0.000297102 5 1 0.000355244 0.000137200 -0.000414299 6 1 0.000355329 -0.000137041 -0.000414450 7 6 0.014500942 0.000620279 -0.012088570 8 1 0.000213627 -0.000075079 0.000024841 9 6 0.014500703 -0.000619482 -0.012088932 10 1 0.000213853 0.000074904 0.000024605 11 1 -0.001798414 0.000484634 0.001088942 12 1 -0.001798691 -0.000484872 0.001088847 13 6 -0.002259996 0.000166764 0.000959759 14 1 0.000090412 -0.000068406 -0.000980377 15 1 0.000784187 -0.000090387 0.000868165 16 6 -0.002258277 -0.000166425 0.000959680 17 1 0.000090802 0.000068902 -0.000980526 18 1 0.000784522 0.000089916 0.000868432 19 8 0.003422809 0.000086488 0.000590446 20 8 0.003425691 -0.000086307 0.000586622 21 6 0.002434374 -0.000000102 0.001075769 22 1 0.000123548 -0.000000101 0.000071833 23 1 0.000230261 0.000000089 0.000156509 ------------------------------------------------------------------- Cartesian Forces: Max 0.015702708 RMS 0.004615867 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 = 0.002567145 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06117 # 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 -2.042632 -0.727461 -0.673332 2 6 0 -1.256547 -1.397337 0.194817 3 6 0 -1.256433 1.397340 0.195248 4 6 0 -2.042587 0.727794 -0.673093 5 1 0 -2.583323 -1.228448 -1.471241 6 1 0 -2.583275 1.229075 -1.470820 7 6 0 0.736824 -0.674279 -1.080377 8 1 0 0.288479 -1.448315 -1.665555 9 6 0 0.736909 0.674589 -1.080212 10 1 0 0.288626 1.448830 -1.665166 11 1 0 -1.059132 2.463835 0.096662 12 1 0 -1.059302 -2.463811 0.095896 13 6 0 -0.731370 0.770797 1.454456 14 1 0 0.280385 1.159439 1.687098 15 1 0 -1.386257 1.130090 2.279779 16 6 0 -0.731503 -0.771223 1.454246 17 1 0 0.280164 -1.160095 1.686883 18 1 0 -1.386542 -1.130628 2.279401 19 8 0 1.691103 1.167444 -0.172958 20 8 0 1.690907 -1.167482 -0.173193 21 6 0 2.357573 -0.000133 0.386746 22 1 0 2.208084 -0.000232 1.473288 23 1 0 3.400233 -0.000182 0.042061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349202 0.000000 3 C 2.426380 2.794677 0.000000 4 C 1.455255 2.426377 1.349202 0.000000 5 H 1.086275 2.136495 3.381211 2.180899 0.000000 6 H 2.180898 3.381212 2.136494 1.086276 2.457523 7 C 2.809607 2.474361 3.145139 3.139557 3.388696 8 H 2.634050 2.418820 3.734581 3.339805 2.886754 9 C 3.139610 3.145226 2.474385 2.809658 3.846869 10 H 3.339872 3.734670 2.418884 2.634133 3.931096 11 H 3.427030 3.867461 1.089063 2.138585 4.291205 12 H 2.138589 1.089063 3.867457 3.427030 2.510913 13 C 2.914047 2.561895 1.501283 2.499521 3.998302 14 H 3.811618 3.335590 2.154999 3.339613 4.886506 15 H 3.549956 3.278990 2.105598 3.051567 4.589752 16 C 2.499513 1.501283 2.561892 2.914029 3.492388 17 H 3.339636 2.154999 3.335653 3.811664 4.263564 18 H 3.051496 2.105592 3.278908 3.549837 3.938168 19 O 4.216849 3.924538 2.979328 3.792607 5.069177 20 O 3.792502 2.979219 3.924395 4.216746 4.467403 21 C 4.584166 3.879546 3.879516 4.584162 5.419717 22 H 4.817201 3.948424 3.948351 4.817175 5.756418 23 H 5.537644 4.864254 4.864264 5.537660 6.292985 6 7 8 9 10 6 H 0.000000 7 C 3.846851 0.000000 8 H 3.931070 1.068915 0.000000 9 C 3.388754 1.348868 2.247318 0.000000 10 H 2.886845 2.247321 2.897145 1.068915 0.000000 11 H 2.510905 3.802452 4.497375 2.795031 2.439411 12 H 4.291212 2.795016 2.439356 3.802520 4.497445 13 C 3.492393 3.266377 3.962199 2.930809 3.351442 14 H 4.263547 3.351086 4.247438 2.846313 3.364742 15 H 3.938228 4.365074 5.001857 4.000607 4.297606 16 C 3.998282 2.930819 3.351414 3.266510 3.962326 17 H 4.886563 2.846451 3.364815 3.351343 4.247681 18 H 4.589610 4.000630 4.297592 4.365186 5.001939 19 O 4.467499 2.264067 3.322258 1.405881 2.067077 20 O 5.069117 1.405882 2.067079 2.264071 3.322268 21 C 5.419731 2.287739 3.254277 2.287742 3.254286 22 H 5.756395 3.023268 3.954006 3.023260 3.953985 23 H 6.293031 2.967830 3.833543 2.967845 3.833583 11 12 13 14 15 11 H 0.000000 12 H 4.927646 0.000000 13 C 2.194860 3.523623 0.000000 14 H 2.454636 4.177873 1.108518 0.000000 15 H 2.579125 4.218100 1.113160 1.769132 0.000000 16 C 3.523631 2.194863 1.542020 2.192166 2.173752 17 H 4.177964 2.454604 2.192161 2.319535 2.893688 18 H 4.218022 2.579177 2.173753 2.893765 2.260718 19 O 3.052395 4.563225 2.945196 2.334523 3.935410 20 O 4.563113 3.052298 3.503369 3.296182 4.556846 21 C 4.222459 4.222480 3.357962 2.711132 4.344795 22 H 4.317572 4.317666 3.038952 2.259774 3.853225 23 H 5.095124 5.095078 4.433893 3.712724 5.403275 16 17 18 19 20 16 C 0.000000 17 H 1.108518 0.000000 18 H 1.113161 1.769139 0.000000 19 O 3.503604 3.296543 4.557093 0.000000 20 O 2.945106 2.334552 3.935386 2.334926 0.000000 21 C 3.358054 2.711365 4.344946 1.456258 1.456256 22 H 3.039072 2.260040 3.853433 2.083473 2.083470 23 H 4.433961 3.712905 5.403407 2.081035 2.081038 21 22 23 21 C 0.000000 22 H 1.096778 0.000000 23 H 1.098156 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): 1.8425485 1.0523606 0.9865920 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2202965838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000060 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318219377735E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.26D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001020439 -0.000703197 0.000190150 2 6 -0.014495464 -0.003717664 0.008298847 3 6 -0.014494114 0.003716309 0.008299683 4 6 -0.001019837 0.000703771 0.000189772 5 1 0.000278692 0.000108368 -0.000336341 6 1 0.000278782 -0.000108241 -0.000336486 7 6 0.013360881 0.000422830 -0.010981638 8 1 0.000351479 -0.000048505 -0.000122338 9 6 0.013360816 -0.000422129 -0.010981963 10 1 0.000351693 0.000048375 -0.000122571 11 1 -0.001817372 0.000443627 0.001090560 12 1 -0.001817637 -0.000443858 0.001090478 13 6 -0.002385333 0.000145252 0.001105017 14 1 0.000060254 -0.000077443 -0.000944145 15 1 0.000755852 -0.000058960 0.000817699 16 6 -0.002383693 -0.000145047 0.001104978 17 1 0.000060622 0.000077909 -0.000944287 18 1 0.000756174 0.000058507 0.000817945 19 8 0.003537765 -0.000026646 0.000270362 20 8 0.003540531 0.000026838 0.000266753 21 6 0.002399385 -0.000000083 0.000994181 22 1 0.000107131 -0.000000094 0.000064233 23 1 0.000233832 0.000000078 0.000169110 ------------------------------------------------------------------- Cartesian Forces: Max 0.014495464 RMS 0.004252132 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 = 0.002305625 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.31887 # 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 -2.043749 -0.728139 -0.673173 2 6 0 -1.271790 -1.401046 0.203522 3 6 0 -1.271675 1.401048 0.203954 4 6 0 -2.043704 0.728472 -0.672934 5 1 0 -2.580194 -1.227252 -1.475298 6 1 0 -2.580144 1.227880 -1.474878 7 6 0 0.750846 -0.673810 -1.091798 8 1 0 0.293510 -1.449048 -1.667940 9 6 0 0.750931 0.674121 -1.091634 10 1 0 0.293659 1.449562 -1.667554 11 1 0 -1.082609 2.469485 0.110701 12 1 0 -1.082782 -2.469464 0.109934 13 6 0 -0.734023 0.770917 1.455699 14 1 0 0.281378 1.158511 1.675231 15 1 0 -1.377002 1.129654 2.290438 16 6 0 -0.734155 -0.771342 1.455489 17 1 0 0.281163 -1.159162 1.675015 18 1 0 -1.377282 -1.130197 2.290063 19 8 0 1.694053 1.167394 -0.172858 20 8 0 1.693859 -1.167432 -0.173097 21 6 0 2.360172 -0.000133 0.387786 22 1 0 2.209347 -0.000233 1.474073 23 1 0 3.403298 -0.000181 0.044341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348080 0.000000 3 C 2.428762 2.802094 0.000000 4 C 1.456610 2.428759 1.348080 0.000000 5 H 1.086412 2.135547 3.382317 2.180932 0.000000 6 H 2.180932 3.382318 2.135546 1.086413 2.455132 7 C 2.826298 2.509538 3.174051 3.154576 3.398411 8 H 2.640465 2.440253 3.751911 3.345773 2.888681 9 C 3.154628 3.174137 2.509563 2.826349 3.854712 10 H 3.345841 3.752002 2.440321 2.640550 3.932089 11 H 3.429730 3.876263 1.089036 2.137502 4.292321 12 H 2.137505 1.089036 3.876259 3.429730 2.509640 13 C 2.914557 2.564091 1.500999 2.499628 3.998971 14 H 3.805347 3.336105 2.153011 3.332390 4.879170 15 H 3.560749 3.281879 2.106695 3.063823 4.602547 16 C 2.499621 1.500999 2.564088 2.914540 3.493598 17 H 3.332413 2.153012 3.336165 3.805394 4.256344 18 H 3.063755 2.106690 3.281799 3.560634 3.954031 19 O 4.220726 3.941417 2.998687 3.796519 5.069504 20 O 3.796416 2.998581 3.941275 4.220624 4.468426 21 C 4.588044 3.897134 3.897103 4.588040 5.420712 22 H 4.819683 3.961678 3.961604 4.819657 5.757089 23 H 5.542118 4.883053 4.883061 5.542133 6.294217 6 7 8 9 10 6 H 0.000000 7 C 3.854695 0.000000 8 H 3.932061 1.068686 0.000000 9 C 3.398468 1.347931 2.247045 0.000000 10 H 2.888773 2.247047 2.898610 1.068686 0.000000 11 H 2.509633 3.832475 4.517983 2.833869 2.469119 12 H 4.292328 2.833854 2.469062 3.832545 4.518055 13 C 3.493602 3.283567 3.967517 2.950146 3.357290 14 H 4.256326 3.351754 4.239848 2.847922 3.355454 15 H 3.954087 4.384033 5.010895 4.021694 4.308033 16 C 3.998952 2.950155 3.357259 3.283699 3.967645 17 H 4.879228 2.848056 3.355523 3.352007 4.240089 18 H 4.602411 4.021717 4.308016 4.384146 5.010981 19 O 4.468521 2.263653 3.323035 1.406040 2.067568 20 O 5.069444 1.406040 2.067569 2.263657 3.323043 21 C 5.420724 2.287562 3.255220 2.287566 3.255228 22 H 5.757066 3.027314 3.954965 3.027307 3.954944 23 H 6.294262 2.963121 3.834306 2.963135 3.834343 11 12 13 14 15 11 H 0.000000 12 H 4.938949 0.000000 13 C 2.194462 3.526015 0.000000 14 H 2.454968 4.180107 1.108812 0.000000 15 H 2.575474 4.218390 1.113060 1.769050 0.000000 16 C 3.526023 2.194465 1.542259 2.191787 2.173517 17 H 4.180195 2.454937 2.191781 2.317673 2.892564 18 H 4.218313 2.575524 2.173518 2.892639 2.259851 19 O 3.079886 4.584488 2.950415 2.326191 3.937084 20 O 4.584374 3.079794 3.507817 3.289594 4.558047 21 C 4.246001 4.246025 3.362885 2.705800 4.343151 22 H 4.335351 4.335446 3.042768 2.258366 3.847726 23 H 5.121231 5.121189 4.438912 3.707930 5.401179 16 17 18 19 20 16 C 0.000000 17 H 1.108812 0.000000 18 H 1.113061 1.769057 0.000000 19 O 3.508049 3.289948 4.558290 0.000000 20 O 2.950327 2.326219 3.937061 2.334826 0.000000 21 C 3.362976 2.706027 4.343301 1.456419 1.456416 22 H 3.042886 2.258625 3.847931 2.083570 2.083566 23 H 4.438979 3.708107 5.401310 2.081327 2.081330 21 22 23 21 C 0.000000 22 H 1.096708 0.000000 23 H 1.098210 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): 1.8355560 1.0458682 0.9817064 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7545955273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000070 0.000000 0.000177 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344950118534E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001017170 -0.000517113 0.000109535 2 6 -0.013308770 -0.003064108 0.007598213 3 6 -0.013307591 0.003062940 0.007598817 4 6 -0.001016613 0.000517676 0.000109089 5 1 0.000213778 0.000083288 -0.000270535 6 1 0.000213872 -0.000083187 -0.000270674 7 6 0.012225702 0.000290405 -0.009865914 8 1 0.000444752 -0.000030416 -0.000225142 9 6 0.012225755 -0.000289799 -0.009866209 10 1 0.000444955 0.000030323 -0.000225365 11 1 -0.001788215 0.000391040 0.001066648 12 1 -0.001788463 -0.000391256 0.001066581 13 6 -0.002456173 0.000119997 0.001200687 14 1 0.000027439 -0.000081374 -0.000890523 15 1 0.000710176 -0.000033632 0.000753870 16 6 -0.002454611 -0.000119894 0.001200668 17 1 0.000027782 0.000081807 -0.000890663 18 1 0.000710488 0.000033205 0.000754092 19 8 0.003615248 -0.000110019 -0.000044004 20 8 0.003617902 0.000110198 -0.000047373 21 6 0.002338355 -0.000000064 0.000902755 22 1 0.000086967 -0.000000088 0.000055386 23 1 0.000234435 0.000000071 0.000180064 ------------------------------------------------------------------- Cartesian Forces: Max 0.013308770 RMS 0.003893302 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 = 0.002252791 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57657 # 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 -2.044963 -0.728675 -0.673089 2 6 0 -1.286986 -1.404342 0.212180 3 6 0 -1.286870 1.404343 0.212612 4 6 0 -2.044917 0.729008 -0.672851 5 1 0 -2.577610 -1.226266 -1.478849 6 1 0 -2.577559 1.226895 -1.478431 7 6 0 0.764768 -0.673453 -1.102923 8 1 0 0.300092 -1.449544 -1.671660 9 6 0 0.764853 0.673764 -1.102759 10 1 0 0.300244 1.450056 -1.671277 11 1 0 -1.107465 2.474950 0.125495 12 1 0 -1.107642 -2.474932 0.124727 13 6 0 -0.736973 0.771015 1.457139 14 1 0 0.282023 1.157489 1.663162 15 1 0 -1.367675 1.129494 2.301110 16 6 0 -0.737103 -0.771440 1.456929 17 1 0 0.281812 -1.158134 1.662944 18 1 0 -1.367952 -1.130044 2.300738 19 8 0 1.697322 1.167279 -0.173024 20 8 0 1.697131 -1.167316 -0.173265 21 6 0 2.362917 -0.000133 0.388808 22 1 0 2.210420 -0.000234 1.474798 23 1 0 3.406627 -0.000180 0.046966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347129 0.000000 3 C 2.430830 2.808685 0.000000 4 C 1.457683 2.430827 1.347129 0.000000 5 H 1.086535 2.134713 3.383364 2.180938 0.000000 6 H 2.180938 3.383365 2.134711 1.086535 2.453161 7 C 2.842955 2.544286 3.202669 3.169572 3.408579 8 H 2.648788 2.463679 3.770093 3.353025 2.892783 9 C 3.169624 3.202755 2.544311 2.843005 3.863109 10 H 3.353094 3.770186 2.463749 2.648876 3.934688 11 H 3.432178 3.884411 1.089025 2.136465 4.293511 12 H 2.136468 1.089024 3.884407 3.432178 2.508272 13 C 2.915094 2.566051 1.500779 2.499867 3.999637 14 H 3.798756 3.336184 2.150920 3.324936 4.871552 15 H 3.571747 3.284885 2.108055 3.076279 4.615370 16 C 2.499861 1.500779 2.566047 2.915079 3.494728 17 H 3.324961 2.150921 3.336242 3.798803 4.248741 18 H 3.076214 2.108049 3.284808 3.571637 3.969611 19 O 4.224855 3.958247 3.018331 3.800824 5.070432 20 O 3.800723 3.018228 3.958105 4.224754 4.470059 21 C 4.592145 3.914689 3.914657 4.592141 5.422208 22 H 4.822067 3.974617 3.974543 4.822041 5.757814 23 H 5.546983 4.901936 4.901942 5.546997 6.296228 6 7 8 9 10 6 H 0.000000 7 C 3.863092 0.000000 8 H 3.934659 1.068505 0.000000 9 C 3.408636 1.347217 2.246795 0.000000 10 H 2.892877 2.246797 2.899600 1.068505 0.000000 11 H 2.508265 3.863509 4.540114 2.873752 2.502087 12 H 4.293518 2.873738 2.502027 3.863579 4.540187 13 C 3.494732 3.300853 3.974389 2.969515 3.365100 14 H 4.248722 3.352107 4.232965 2.849112 3.347299 15 H 3.969665 4.402883 5.021533 4.042487 4.320252 16 C 3.999620 2.969522 3.365066 3.300983 3.974519 17 H 4.871612 2.849243 3.347363 3.352356 4.233205 18 H 4.615240 4.042510 4.320232 4.402997 5.021623 19 O 4.470151 2.263330 3.323541 1.406224 2.067983 20 O 5.070373 1.406224 2.067984 2.263333 3.323548 21 C 5.422221 2.287509 3.256005 2.287513 3.256012 22 H 5.757791 3.031135 3.956015 3.031129 3.955996 23 H 6.296271 2.958878 3.834696 2.958891 3.834730 11 12 13 14 15 11 H 0.000000 12 H 4.949881 0.000000 13 C 2.194068 3.528298 0.000000 14 H 2.455769 4.182395 1.109126 0.000000 15 H 2.571238 4.218548 1.112916 1.768973 0.000000 16 C 3.528304 2.194070 1.542455 2.191328 2.173434 17 H 4.182479 2.455738 2.191322 2.315623 2.891592 18 H 4.218473 2.571286 2.173435 2.891665 2.259538 19 O 3.109010 4.606753 2.956391 2.318350 3.939159 20 O 4.606638 3.108923 3.512863 3.283248 4.559705 21 C 4.270704 4.270731 3.368281 2.700775 4.341690 22 H 4.353793 4.353890 3.046681 2.257105 3.842115 23 H 5.148733 5.148695 4.444407 3.703436 5.399194 16 17 18 19 20 16 C 0.000000 17 H 1.109126 0.000000 18 H 1.112916 1.768980 0.000000 19 O 3.513090 3.283594 4.559945 0.000000 20 O 2.956305 2.318378 3.939138 2.334595 0.000000 21 C 3.368370 2.700997 4.341838 1.456544 1.456542 22 H 3.046797 2.257357 3.842316 2.083668 2.083665 23 H 4.444472 3.703608 5.399323 2.081604 2.081607 21 22 23 21 C 0.000000 22 H 1.096645 0.000000 23 H 1.098266 1.862691 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8287952 1.0392108 0.9767356 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2829351283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369508445798E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-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 -0.001005352 -0.000381758 0.000054069 2 6 -0.012167754 -0.002480104 0.006920663 3 6 -0.012166736 0.002479103 0.006921072 4 6 -0.001004830 0.000382301 0.000053577 5 1 0.000161028 0.000062402 -0.000216821 6 1 0.000161125 -0.000062323 -0.000216955 7 6 0.011123781 0.000201082 -0.008784412 8 1 0.000501322 -0.000018593 -0.000290766 9 6 0.011123911 -0.000200564 -0.008784681 10 1 0.000501513 0.000018529 -0.000290975 11 1 -0.001722002 0.000332610 0.001022692 12 1 -0.001722230 -0.000332809 0.001022641 13 6 -0.002486308 0.000095095 0.001255344 14 1 -0.000005796 -0.000081068 -0.000825142 15 1 0.000652466 -0.000015104 0.000683582 16 6 -0.002484821 -0.000095065 0.001255326 17 1 -0.000005481 0.000081469 -0.000825282 18 1 0.000652771 0.000014709 0.000683780 19 8 0.003667150 -0.000162501 -0.000338512 20 8 0.003669690 0.000162650 -0.000341630 21 6 0.002259046 -0.000000044 0.000807231 22 1 0.000064867 -0.000000080 0.000045869 23 1 0.000232640 0.000000063 0.000189329 ------------------------------------------------------------------- Cartesian Forces: Max 0.012167754 RMS 0.003549243 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 = 0.002352429 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.83428 # 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 -2.046280 -0.729100 -0.673062 2 6 0 -1.302155 -1.407234 0.220793 3 6 0 -1.302037 1.407234 0.221226 4 6 0 -2.046233 0.729434 -0.672825 5 1 0 -2.575503 -1.225470 -1.481971 6 1 0 -2.575450 1.226101 -1.481555 7 6 0 0.778589 -0.673176 -1.113724 8 1 0 0.307978 -1.449868 -1.676467 9 6 0 0.778674 0.673488 -1.113560 10 1 0 0.308134 1.450379 -1.676087 11 1 0 -1.133399 2.480118 0.140875 12 1 0 -1.133580 -2.480103 0.140107 13 6 0 -0.740223 0.771089 1.458763 14 1 0 0.282247 1.156411 1.651030 15 1 0 -1.358434 1.129561 2.311699 16 6 0 -0.740350 -0.771514 1.458553 17 1 0 0.282041 -1.157050 1.650809 18 1 0 -1.358706 -1.130117 2.311330 19 8 0 1.700940 1.167115 -0.173480 20 8 0 1.700751 -1.167152 -0.173724 21 6 0 2.365808 -0.000133 0.389801 22 1 0 2.211246 -0.000235 1.475445 23 1 0 3.410230 -0.000179 0.049968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346315 0.000000 3 C 2.432605 2.814468 0.000000 4 C 1.458534 2.432603 1.346315 0.000000 5 H 1.086643 2.133977 3.384334 2.180939 0.000000 6 H 2.180938 3.384335 2.133976 1.086643 2.451570 7 C 2.859579 2.578618 3.230975 3.184545 3.419147 8 H 2.658733 2.488763 3.788986 3.361393 2.898732 9 C 3.184597 3.231061 2.578643 2.859629 3.871985 10 H 3.361465 3.789081 2.488837 2.658823 3.938681 11 H 3.434374 3.891834 1.089026 2.135478 4.294726 12 H 2.135481 1.089025 3.891831 3.434374 2.506868 13 C 2.915653 2.567768 1.500604 2.500213 4.000302 14 H 3.791911 3.335893 2.148769 3.317292 4.863721 15 H 3.582813 3.287915 2.109588 3.088778 4.628105 16 C 2.500207 1.500604 2.567764 2.915638 3.495789 17 H 3.317318 2.148770 3.335950 3.791959 4.240819 18 H 3.088717 2.109582 3.287840 3.582709 3.984824 19 O 4.229287 3.975085 3.038309 3.805551 5.071940 20 O 3.805452 3.038211 3.974945 4.229188 4.472277 21 C 4.596476 3.932233 3.932199 4.596472 5.424163 22 H 4.824298 3.987202 3.987129 4.824273 5.758513 23 H 5.552261 4.920931 4.920935 5.552275 6.298982 6 7 8 9 10 6 H 0.000000 7 C 3.871967 0.000000 8 H 3.938649 1.068365 0.000000 9 C 3.419203 1.346664 2.246566 0.000000 10 H 2.898828 2.246567 2.900247 1.068365 0.000000 11 H 2.506861 3.895251 4.563452 2.914369 2.537663 12 H 4.294733 2.914355 2.537600 3.895322 4.563528 13 C 3.495793 3.318189 3.982592 2.988883 3.374577 14 H 4.240799 3.352254 4.226770 2.850020 3.340178 15 H 3.984875 4.421567 5.033473 4.062959 4.333914 16 C 4.000287 2.988889 3.374538 3.318318 3.982725 17 H 4.863781 2.850147 3.340236 3.352499 4.227008 18 H 4.627981 4.062982 4.333890 4.421681 5.033568 19 O 4.472366 2.263064 3.323840 1.406412 2.068327 20 O 5.071881 1.406412 2.068328 2.263067 3.323845 21 C 5.424174 2.287540 3.256664 2.287544 3.256670 22 H 5.758491 3.034658 3.957071 3.034653 3.957053 23 H 6.299023 2.955104 3.834859 2.955116 3.834890 11 12 13 14 15 11 H 0.000000 12 H 4.960222 0.000000 13 C 2.193672 3.530416 0.000000 14 H 2.456994 4.184697 1.109452 0.000000 15 H 2.566539 4.218536 1.112739 1.768909 0.000000 16 C 3.530422 2.193674 1.542604 2.190810 2.173470 17 H 4.184777 2.456964 2.190805 2.313461 2.890765 18 H 4.218463 2.566585 2.173471 2.890836 2.259678 19 O 3.139471 4.629799 2.963162 2.311198 3.941737 20 O 4.629683 3.139388 3.518543 3.277320 4.561889 21 C 4.296285 4.296314 3.374151 2.696205 4.340493 22 H 4.372629 4.372726 3.050637 2.256036 3.836453 23 H 5.177326 5.177293 4.450373 3.699375 5.397397 16 17 18 19 20 16 C 0.000000 17 H 1.109452 0.000000 18 H 1.112739 1.768916 0.000000 19 O 3.518766 3.277658 4.562125 0.000000 20 O 2.963078 2.311225 3.941718 2.334267 0.000000 21 C 3.374238 2.696421 4.340639 1.456641 1.456639 22 H 3.050750 2.256281 3.836651 2.083764 2.083761 23 H 4.450437 3.699542 5.397525 2.081868 2.081870 21 22 23 21 C 0.000000 22 H 1.096592 0.000000 23 H 1.098319 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): 1.8222907 1.0323973 0.9716728 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8065668572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391957180425E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=7.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000991824 -0.000283685 0.000022527 2 6 -0.011084255 -0.001973493 0.006274599 3 6 -0.011083385 0.001972638 0.006274847 4 6 -0.000991330 0.000284201 0.000022012 5 1 0.000119491 0.000045662 -0.000173866 6 1 0.000119591 -0.000045599 -0.000173992 7 6 0.010071835 0.000140272 -0.007762672 8 1 0.000529153 -0.000011058 -0.000327162 9 6 0.010072006 -0.000139832 -0.007762916 10 1 0.000529332 0.000011016 -0.000327355 11 1 -0.001628952 0.000273069 0.000963823 12 1 -0.001629158 -0.000273249 0.000963788 13 6 -0.002487714 0.000073123 0.001277373 14 1 -0.000037685 -0.000077685 -0.000752786 15 1 0.000587280 -0.000002721 0.000611724 16 6 -0.002486304 -0.000073140 0.001277343 17 1 -0.000037397 0.000078054 -0.000752928 18 1 0.000587578 0.000002359 0.000611899 19 8 0.003700108 -0.000187332 -0.000604270 20 8 0.003702526 0.000187446 -0.000607130 21 6 0.002167817 -0.000000030 0.000712109 22 1 0.000042374 -0.000000072 0.000036148 23 1 0.000228913 0.000000057 0.000196886 ------------------------------------------------------------------- Cartesian Forces: Max 0.011084255 RMS 0.003225191 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 = 0.002550217 at pt 72 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.09199 # 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 -2.047715 -0.729438 -0.673068 2 6 0 -1.317308 -1.409739 0.229361 3 6 0 -1.317189 1.409737 0.229794 4 6 0 -2.047667 0.729773 -0.672832 5 1 0 -2.573806 -1.224841 -1.484734 6 1 0 -2.573752 1.225473 -1.484320 7 6 0 0.792306 -0.672959 -1.124181 8 1 0 0.316956 -1.450067 -1.682141 9 6 0 0.792392 0.673272 -1.124017 10 1 0 0.317114 1.450578 -1.681764 11 1 0 -1.160136 2.484907 0.156679 12 1 0 -1.160319 -2.484895 0.155910 13 6 0 -0.743783 0.771142 1.460561 14 1 0 0.281989 1.155309 1.638958 15 1 0 -1.349425 1.129801 2.322132 16 6 0 -0.743908 -0.771567 1.460351 17 1 0 0.281788 -1.155942 1.638735 18 1 0 -1.349692 -1.130363 2.321766 19 8 0 1.704942 1.166920 -0.174249 20 8 0 1.704755 -1.166957 -0.174497 21 6 0 2.368850 -0.000133 0.390759 22 1 0 2.211774 -0.000237 1.475997 23 1 0 3.414118 -0.000178 0.053379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345615 0.000000 3 C 2.434111 2.819476 0.000000 4 C 1.459211 2.434109 1.345615 0.000000 5 H 1.086737 2.133330 3.385216 2.180945 0.000000 6 H 2.180945 3.385217 2.133328 1.086737 2.450313 7 C 2.876180 2.612544 3.258963 3.199503 3.430056 8 H 2.670056 2.515210 3.808465 3.370735 2.906234 9 C 3.199555 3.259048 2.612569 2.876229 3.881267 10 H 3.370809 3.808562 2.515287 2.670148 3.943869 11 H 3.436320 3.898493 1.089037 2.134548 4.295920 12 H 2.134550 1.089037 3.898490 3.436319 2.505473 13 C 2.916222 2.569246 1.500462 2.500638 4.000961 14 H 3.784872 3.335294 2.146590 3.309494 4.855731 15 H 3.593829 3.290895 2.111228 3.101189 4.640655 16 C 2.500633 1.500463 2.569242 2.916209 3.496785 17 H 3.309520 2.146592 3.335349 3.784920 4.232638 18 H 3.101130 2.111223 3.290823 3.593730 3.999603 19 O 4.234079 3.992000 3.058674 3.810742 5.074009 20 O 3.810646 3.058579 3.991860 4.233981 4.475059 21 C 4.601050 3.949784 3.949750 4.601045 5.426530 22 H 4.826330 3.999402 3.999329 4.826305 5.759111 23 H 5.557982 4.940063 4.940066 5.557995 6.302446 6 7 8 9 10 6 H 0.000000 7 C 3.881248 0.000000 8 H 3.943835 1.068258 0.000000 9 C 3.430111 1.346231 2.246355 0.000000 10 H 2.906331 2.246356 2.900645 1.068258 0.000000 11 H 2.505467 3.927435 4.587710 2.955430 2.575262 12 H 4.295925 2.955417 2.575197 3.927507 4.587788 13 C 3.496788 3.335549 3.991931 3.008231 3.385460 14 H 4.232617 3.352301 4.221245 2.850772 3.334008 15 H 3.999651 4.440048 5.046459 4.083105 4.348728 16 C 4.000947 3.008236 3.385418 3.335676 3.992065 17 H 4.855792 2.850895 3.334061 3.352542 4.221481 18 H 4.640536 4.083127 4.348701 4.440163 5.046559 19 O 4.475146 2.262836 3.323983 1.406590 2.068605 20 O 5.073951 1.406590 2.068606 2.262839 3.323987 21 C 5.426541 2.287625 3.257222 2.287629 3.257228 22 H 5.759088 3.037823 3.958053 3.037818 3.958037 23 H 6.302485 2.951810 3.834922 2.951821 3.834951 11 12 13 14 15 11 H 0.000000 12 H 4.969802 0.000000 13 C 2.193274 3.532335 0.000000 14 H 2.458598 4.186976 1.109783 0.000000 15 H 2.561509 4.218330 1.112540 1.768867 0.000000 16 C 3.532340 2.193276 1.542708 2.190255 2.173595 17 H 4.187053 2.458569 2.190249 2.311251 2.890070 18 H 4.218259 2.561553 2.173596 2.890140 2.260164 19 O 3.171005 4.653437 2.970774 2.304919 3.944928 20 O 4.653320 3.170927 3.524908 3.271972 4.564676 21 C 4.322494 4.322526 3.380506 2.692217 4.339645 22 H 4.391619 4.391716 3.054599 2.255196 3.830805 23 H 5.206738 5.206708 4.456819 3.695868 5.395872 16 17 18 19 20 16 C 0.000000 17 H 1.109783 0.000000 18 H 1.112540 1.768874 0.000000 19 O 3.525126 3.272303 4.564909 0.000000 20 O 2.970692 2.304944 3.944910 2.333877 0.000000 21 C 3.380592 2.692427 4.339789 1.456716 1.456714 22 H 3.054710 2.255434 3.830999 2.083854 2.083851 23 H 4.456882 3.696030 5.395998 2.082118 2.082120 21 22 23 21 C 0.000000 22 H 1.096547 0.000000 23 H 1.098368 1.862653 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8160569 1.0254321 0.9665068 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3260642607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412388655199E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000980523 -0.000212849 0.000013024 2 6 -0.010062492 -0.001544484 0.005662955 3 6 -0.010061753 0.001543757 0.005663077 4 6 -0.000980056 0.000213328 0.000012504 5 1 0.000087352 0.000032700 -0.000139741 6 1 0.000087452 -0.000032650 -0.000139861 7 6 0.009079665 0.000098464 -0.006814775 8 1 0.000535333 -0.000006300 -0.000341649 9 6 0.009079849 -0.000098096 -0.006814988 10 1 0.000535499 0.000006275 -0.000341825 11 1 -0.001517878 0.000216002 0.000894630 12 1 -0.001518061 -0.000216161 0.000894610 13 6 -0.002469619 0.000055291 0.001274116 14 1 -0.000066943 -0.000072415 -0.000677274 15 1 0.000518320 0.000004816 0.000541560 16 6 -0.002468286 -0.000055335 0.001274064 17 1 -0.000066683 0.000072754 -0.000677418 18 1 0.000518610 -0.000005143 0.000541711 19 8 0.003716919 -0.000190090 -0.000836069 20 8 0.003719205 0.000190167 -0.000838671 21 6 0.002069752 -0.000000019 0.000620743 22 1 0.000020719 -0.000000063 0.000026574 23 1 0.000223620 0.000000051 0.000202702 ------------------------------------------------------------------- Cartesian Forces: Max 0.010062492 RMS 0.002923563 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 = 0.002803932 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.34970 # 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 -2.049287 -0.729708 -0.673081 2 6 0 -1.332449 -1.411879 0.237875 3 6 0 -1.332330 1.411876 0.238308 4 6 0 -2.049239 0.730043 -0.672845 5 1 0 -2.572461 -1.224354 -1.487197 6 1 0 -2.572405 1.224987 -1.486786 7 6 0 0.805916 -0.672788 -1.134279 8 1 0 0.326839 -1.450178 -1.688494 9 6 0 0.806002 0.673101 -1.134117 10 1 0 0.327001 1.450688 -1.688120 11 1 0 -1.187420 2.489256 0.172747 12 1 0 -1.187607 -2.489247 0.171977 13 6 0 -0.747671 0.771173 1.462524 14 1 0 0.281195 1.154205 1.627062 15 1 0 -1.340786 1.130169 2.332355 16 6 0 -0.747795 -0.771599 1.462314 17 1 0 0.280999 -1.154832 1.626836 18 1 0 -1.341049 -1.130737 2.331992 19 8 0 1.709366 1.166711 -0.175353 20 8 0 1.709181 -1.166748 -0.175603 21 6 0 2.372047 -0.000133 0.391676 22 1 0 2.211963 -0.000238 1.476439 23 1 0 3.418304 -0.000177 0.057231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345012 0.000000 3 C 2.435373 2.823755 0.000000 4 C 1.459751 2.435371 1.345012 0.000000 5 H 1.086817 2.132761 3.386001 2.180962 0.000000 6 H 2.180962 3.386001 2.132760 1.086817 2.449340 7 C 2.892772 2.646067 3.286627 3.214462 3.441251 8 H 2.682559 2.542755 3.828415 3.380925 2.915041 9 C 3.214514 3.286712 2.646092 2.892821 3.890888 10 H 3.381002 3.828514 2.542835 2.682653 3.950075 11 H 3.438018 3.904373 1.089057 2.133679 4.297051 12 H 2.133681 1.089056 3.904370 3.438018 2.504124 13 C 2.916789 2.570496 1.500343 2.501114 4.001605 14 H 3.777689 3.334438 2.144410 3.301577 4.847629 15 H 3.604686 3.293771 2.112927 3.113396 4.652932 16 C 2.501109 1.500343 2.570493 2.916777 3.497715 17 H 3.301603 2.144411 3.334491 3.777737 4.224248 18 H 3.113341 2.112922 3.293702 3.604592 4.013894 19 O 4.239293 4.009055 3.079469 3.816449 5.076629 20 O 3.816356 3.079378 4.008917 4.239197 4.478399 21 C 4.605886 3.967364 3.967329 4.605881 5.429277 22 H 4.828128 4.011189 4.011115 4.828103 5.759541 23 H 5.564183 4.959354 4.959355 5.564195 6.306595 6 7 8 9 10 6 H 0.000000 7 C 3.890869 0.000000 8 H 3.950039 1.068178 0.000000 9 C 3.441306 1.345889 2.246162 0.000000 10 H 2.915138 2.246163 2.900865 1.068177 0.000000 11 H 2.504118 3.959827 4.612628 2.996672 2.614368 12 H 4.297056 2.996659 2.614301 3.959899 4.612709 13 C 3.497717 3.352916 4.002236 3.027550 3.397531 14 H 4.224226 3.352349 4.216374 2.851489 3.328728 15 H 4.013940 4.458311 5.060276 4.102930 4.364455 16 C 4.001592 3.027553 3.397484 3.353042 4.002371 17 H 4.847689 2.851607 3.328775 3.352586 4.216608 18 H 4.652820 4.102952 4.364425 4.458427 5.060380 19 O 4.478483 2.262635 3.324016 1.406750 2.068826 20 O 5.076571 1.406750 2.068826 2.262637 3.324019 21 C 5.429286 2.287744 3.257701 2.287747 3.257706 22 H 5.759519 3.040583 3.958891 3.040578 3.958876 23 H 6.306632 2.949012 3.834999 2.949023 3.835025 11 12 13 14 15 11 H 0.000000 12 H 4.978503 0.000000 13 C 2.192877 3.534034 0.000000 14 H 2.460533 4.189200 1.110114 0.000000 15 H 2.556276 4.217923 1.112326 1.768852 0.000000 16 C 3.534038 2.192879 1.542772 2.189677 2.173783 17 H 4.189273 2.460504 2.189671 2.309038 2.889494 18 H 4.217854 2.556317 2.173784 2.889561 2.260907 19 O 3.203383 4.677512 2.979282 2.299680 3.948843 20 O 4.677394 3.203311 3.532014 3.267349 4.568149 21 C 4.349114 4.349149 3.387370 2.688929 4.339234 22 H 4.410555 4.410654 3.058547 2.254616 3.825237 23 H 5.236727 5.236703 4.463763 3.693023 5.394702 16 17 18 19 20 16 C 0.000000 17 H 1.110114 0.000000 18 H 1.112327 1.768859 0.000000 19 O 3.532228 3.267672 4.568377 0.000000 20 O 2.979202 2.299703 3.948827 2.333458 0.000000 21 C 3.387453 2.689133 4.339375 1.456775 1.456773 22 H 3.058655 2.254847 3.825427 2.083936 2.083933 23 H 4.463825 3.693179 5.394825 2.082353 2.082354 21 22 23 21 C 0.000000 22 H 1.096511 0.000000 23 H 1.098411 1.862635 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8101010 1.0183167 0.9612242 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8415226512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.430913535213E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.13D-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 -0.000973595 -0.000161761 0.000022781 2 6 -0.009102751 -0.001188798 0.005086244 3 6 -0.009102128 0.001188184 0.005086271 4 6 -0.000973150 0.000162197 0.000022272 5 1 0.000062460 0.000022982 -0.000112450 6 1 0.000062560 -0.000022943 -0.000112563 7 6 0.008152866 0.000069433 -0.005947396 8 1 0.000525727 -0.000003288 -0.000340321 9 6 0.008153042 -0.000069127 -0.005947574 10 1 0.000525878 0.000003275 -0.000340477 11 1 -0.001395998 0.000163892 0.000819050 12 1 -0.001396159 -0.000164030 0.000819043 13 6 -0.002438295 0.000041793 0.001251621 14 1 -0.000092702 -0.000066263 -0.000601484 15 1 0.000448477 0.000008895 0.000475058 16 6 -0.002437041 -0.000041848 0.001251541 17 1 -0.000092469 0.000066572 -0.000601628 18 1 0.000448758 -0.000009187 0.000475186 19 8 0.003717861 -0.000177136 -0.001031171 20 8 0.003720003 0.000177178 -0.001033520 21 6 0.001968787 -0.000000010 0.000535396 22 1 0.000000838 -0.000000056 0.000017385 23 1 0.000217030 0.000000045 0.000206736 ------------------------------------------------------------------- Cartesian Forces: Max 0.009102751 RMS 0.002645104 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 = 0.003084619 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.60741 # 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 -2.051025 -0.729922 -0.673070 2 6 0 -1.347576 -1.413683 0.246323 3 6 0 -1.347455 1.413680 0.246757 4 6 0 -2.050976 0.730258 -0.672835 5 1 0 -2.571430 -1.223984 -1.489402 6 1 0 -2.571372 1.224618 -1.488993 7 6 0 0.819415 -0.672651 -1.144010 8 1 0 0.337472 -1.450222 -1.695363 9 6 0 0.819501 0.672965 -1.143847 10 1 0 0.337636 1.450732 -1.694992 11 1 0 -1.215016 2.493130 0.188925 12 1 0 -1.215207 -2.493124 0.188155 13 6 0 -0.751914 0.771189 1.464645 14 1 0 0.279818 1.153115 1.615448 15 1 0 -1.332651 1.130629 2.342325 16 6 0 -0.752035 -0.771614 1.464435 17 1 0 0.279627 -1.153736 1.615219 18 1 0 -1.332908 -1.131203 2.341965 19 8 0 1.714251 1.166503 -0.176806 20 8 0 1.714069 -1.166540 -0.177059 21 6 0 2.375408 -0.000133 0.392549 22 1 0 2.211782 -0.000239 1.476756 23 1 0 3.422802 -0.000176 0.061557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344490 0.000000 3 C 2.436415 2.827363 0.000000 4 C 1.460180 2.436413 1.344490 0.000000 5 H 1.086884 2.132264 3.386684 2.180990 0.000000 6 H 2.180990 3.386685 2.132263 1.086884 2.448602 7 C 2.909379 2.679179 3.313960 3.229443 3.452694 8 H 2.696077 2.571161 3.848733 3.391864 2.924947 9 C 3.229495 3.314045 2.679204 2.909428 3.900799 10 H 3.391943 3.848834 2.571244 2.696174 3.957150 11 H 3.439478 3.909483 1.089081 2.132879 4.298090 12 H 2.132881 1.089081 3.909480 3.439477 2.502849 13 C 2.917336 2.571534 1.500239 2.501611 4.002218 14 H 3.770407 3.333371 2.142248 3.293576 4.839453 15 H 3.615290 3.296509 2.114650 3.125296 4.664859 16 C 2.501607 1.500239 2.571531 2.917326 3.498570 17 H 3.293603 2.142250 3.333423 3.770455 4.215701 18 H 3.125244 2.114645 3.296443 3.615201 4.027644 19 O 4.244997 4.026311 3.100733 3.822732 5.079802 20 O 3.822642 3.100645 4.026174 4.244903 4.482304 21 C 4.611013 3.984986 3.984951 4.611007 5.432381 22 H 4.829670 4.022538 4.022466 4.829645 5.759754 23 H 5.570905 4.978819 4.978819 5.570916 6.311418 6 7 8 9 10 6 H 0.000000 7 C 3.900779 0.000000 8 H 3.957111 1.068119 0.000000 9 C 3.452747 1.345616 2.245984 0.000000 10 H 2.925045 2.245985 2.900954 1.068118 0.000000 11 H 2.502845 3.992217 4.637972 3.037852 2.654518 12 H 4.298094 3.037839 2.654448 3.992290 4.638056 13 C 3.498572 3.370286 4.013363 3.046838 3.410602 14 H 4.215679 3.352491 4.212144 2.852282 3.324295 15 H 4.027687 4.476353 5.074744 4.122452 4.380897 16 C 4.002207 3.046840 3.410551 3.370411 4.013500 17 H 4.839514 2.852395 3.324336 3.352723 4.212377 18 H 4.664753 4.122473 4.380863 4.476468 5.074853 19 O 4.482385 2.262454 3.323971 1.406885 2.068996 20 O 5.079745 1.406885 2.068996 2.262456 3.323974 21 C 5.432389 2.287883 3.258116 2.287886 3.258121 22 H 5.759731 3.042900 3.959525 3.042895 3.959511 23 H 6.311453 2.946733 3.835188 2.946743 3.835211 11 12 13 14 15 11 H 0.000000 12 H 4.986254 0.000000 13 C 2.192489 3.535506 0.000000 14 H 2.462750 4.191339 1.110441 0.000000 15 H 2.550956 4.217325 1.112104 1.768873 0.000000 16 C 3.535510 2.192491 1.542803 2.189088 2.174013 17 H 4.191408 2.462722 2.189082 2.306851 2.889021 18 H 4.217258 2.550996 2.174014 2.889086 2.261832 19 O 3.236403 4.701891 2.988746 2.295637 3.953595 20 O 4.701773 3.236335 3.539923 3.263580 4.572393 21 C 4.375954 4.375991 3.394771 2.686441 4.339349 22 H 4.429260 4.429359 3.062472 2.254317 3.819826 23 H 5.267082 5.267062 4.471231 3.690936 5.393974 16 17 18 19 20 16 C 0.000000 17 H 1.110441 0.000000 18 H 1.112104 1.768879 0.000000 19 O 3.540132 3.263895 4.572617 0.000000 20 O 2.988668 2.295659 3.953580 2.333042 0.000000 21 C 3.394853 2.686638 4.339487 1.456823 1.456821 22 H 3.062578 2.254540 3.820012 2.084008 2.084006 23 H 4.471291 3.691086 5.394095 2.082571 2.082573 21 22 23 21 C 0.000000 22 H 1.096485 0.000000 23 H 1.098448 1.862622 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044267 1.0110509 0.9558099 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3527276914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000162 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447653200236E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000972124 -0.000124917 0.000048192 2 6 -0.008203626 -0.000899695 0.004544073 3 6 -0.008203107 0.000899179 0.004544030 4 6 -0.000971705 0.000125306 0.000047705 5 1 0.000042742 0.000015915 -0.000090199 6 1 0.000042841 -0.000015884 -0.000090304 7 6 0.007294248 0.000049131 -0.005162490 8 1 0.000504986 -0.000001373 -0.000327949 9 6 0.007294405 -0.000048880 -0.005162632 10 1 0.000505121 0.000001368 -0.000328084 11 1 -0.001268995 0.000118246 0.000740334 12 1 -0.001269135 -0.000118364 0.000740339 13 6 -0.002397248 0.000032184 0.001214604 14 1 -0.000114432 -0.000059954 -0.000527447 15 1 0.000379897 0.000010713 0.000413386 16 6 -0.002396075 -0.000032238 0.001214493 17 1 -0.000114225 0.000060236 -0.000527592 18 1 0.000380167 -0.000010972 0.000413492 19 8 0.003701849 -0.000154495 -0.001188437 20 8 0.003703840 0.000154509 -0.001190543 21 6 0.001867830 -0.000000006 0.000457384 22 1 -0.000016594 -0.000000048 0.000008729 23 1 0.000209339 0.000000038 0.000208915 ------------------------------------------------------------------- Cartesian Forces: Max 0.008203626 RMS 0.002389565 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= -0.0000018575 Current lowest Hessian eigenvalue = 0.0000033650 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 = 0.003369857 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.86512 # 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 -2.052959 -0.730093 -0.673001 2 6 0 -1.362672 -1.415182 0.254685 3 6 0 -1.362551 1.415178 0.255118 4 6 0 -2.052909 0.730430 -0.672767 5 1 0 -2.570696 -1.223708 -1.491373 6 1 0 -2.570636 1.224343 -1.490966 7 6 0 0.832797 -0.672541 -1.153365 8 1 0 0.348713 -1.450219 -1.702606 9 6 0 0.832884 0.672855 -1.153202 10 1 0 0.348880 1.450729 -1.702238 11 1 0 -1.242704 2.496513 0.205064 12 1 0 -1.242897 -2.496510 0.204293 13 6 0 -0.756536 0.771191 1.466919 14 1 0 0.277819 1.152043 1.604219 15 1 0 -1.325146 1.131151 2.352008 16 6 0 -0.756655 -0.771616 1.466709 17 1 0 0.277633 -1.152658 1.603987 18 1 0 -1.325398 -1.131731 2.351650 19 8 0 1.719635 1.166308 -0.178622 20 8 0 1.719456 -1.166345 -0.178878 21 6 0 2.378944 -0.000133 0.393372 22 1 0 2.211208 -0.000240 1.476936 23 1 0 3.427625 -0.000175 0.066380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344041 0.000000 3 C 2.437264 2.830360 0.000000 4 C 1.460522 2.437262 1.344041 0.000000 5 H 1.086941 2.131831 3.387266 2.181026 0.000000 6 H 2.181026 3.387266 2.131830 1.086941 2.448051 7 C 2.926030 2.711864 3.340950 3.244473 3.464362 8 H 2.710479 2.600203 3.869316 3.403467 2.935793 9 C 3.244525 3.341035 2.711889 2.926078 3.910968 10 H 3.403549 3.869419 2.600289 2.710578 3.964972 11 H 3.440711 3.913849 1.089107 2.132151 4.299012 12 H 2.132153 1.089107 3.913847 3.440711 2.501671 13 C 2.917846 2.572381 1.500145 2.502100 4.002786 14 H 3.763070 3.332131 2.140123 3.285532 4.831245 15 H 3.625551 3.299089 2.116369 3.136795 4.676359 16 C 2.502097 1.500145 2.572378 2.917837 3.499340 17 H 3.285559 2.140125 3.332181 3.763118 4.207052 18 H 3.136746 2.116364 3.299026 3.625468 4.040799 19 O 4.251260 4.043818 3.122488 3.829655 5.083546 20 O 3.829568 3.122405 4.043684 4.251167 4.486797 21 C 4.616467 4.002661 4.002624 4.616460 5.435839 22 H 4.830946 4.033433 4.033360 4.830921 5.759717 23 H 5.578196 4.998464 4.998462 5.578205 6.316921 6 7 8 9 10 6 H 0.000000 7 C 3.910947 0.000000 8 H 3.964930 1.068077 0.000000 9 C 3.464415 1.345396 2.245821 0.000000 10 H 2.935892 2.245821 2.900948 1.068076 0.000000 11 H 2.501667 4.024417 4.663529 3.078746 2.695293 12 H 4.299016 3.078734 2.695220 4.024492 4.663615 13 C 3.499342 3.387659 4.025187 3.066099 3.424511 14 H 4.207030 3.352816 4.208549 2.853259 3.320681 15 H 4.040839 4.494181 5.089713 4.141694 4.397886 16 C 4.002777 3.066099 3.424456 3.387782 4.025326 17 H 4.831305 2.853368 3.320716 3.353043 4.208779 18 H 4.676260 4.141713 4.397849 4.494297 5.089825 19 O 4.486874 2.262293 3.323878 1.406993 2.069123 20 O 5.083489 1.406993 2.069123 2.262294 3.323880 21 C 5.435846 2.288034 3.258484 2.288036 3.258488 22 H 5.759694 3.044747 3.959901 3.044743 3.959889 23 H 6.316954 2.944993 3.835575 2.945001 3.835596 11 12 13 14 15 11 H 0.000000 12 H 4.993022 0.000000 13 C 2.192117 3.536755 0.000000 14 H 2.465203 4.193364 1.110761 0.000000 15 H 2.545659 4.216559 1.111877 1.768933 0.000000 16 C 3.536758 2.192118 1.542807 2.188495 2.174272 17 H 4.193430 2.465176 2.188490 2.304700 2.888637 18 H 4.216495 2.545696 2.174273 2.888699 2.262883 19 O 3.269880 4.726463 2.999224 2.292937 3.959295 20 O 4.726344 3.269816 3.548694 3.260778 4.577497 21 C 4.402844 4.402884 3.402746 2.684843 4.340086 22 H 4.447577 4.447676 3.066384 2.254317 3.814656 23 H 5.297608 5.297592 4.479254 3.689692 5.393776 16 17 18 19 20 16 C 0.000000 17 H 1.110761 0.000000 18 H 1.111878 1.768939 0.000000 19 O 3.548898 3.261084 4.577716 0.000000 20 O 2.999149 2.292957 3.959281 2.332653 0.000000 21 C 3.402825 2.685035 4.340221 1.456863 1.456861 22 H 3.066486 2.254534 3.814837 2.084071 2.084068 23 H 4.479312 3.689837 5.393895 2.082772 2.082773 21 22 23 21 C 0.000000 22 H 1.096470 0.000000 23 H 1.098478 1.862616 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990359 1.0036340 0.9502490 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8592805914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462734282738E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000976526 -0.000098279 0.000085118 2 6 -0.007363231 -0.000669182 0.004035978 3 6 -0.007362796 0.000668752 0.004035883 4 6 -0.000976137 0.000098617 0.000084668 5 1 0.000026436 0.000010930 -0.000071570 6 1 0.000026530 -0.000010905 -0.000071665 7 6 0.006504669 0.000034850 -0.004458873 8 1 0.000476709 -0.000000165 -0.000308164 9 6 0.006504797 -0.000034646 -0.004458975 10 1 0.000476826 0.000000166 -0.000308278 11 1 -0.001141201 0.000079787 0.000661082 12 1 -0.001141317 -0.000079886 0.000661095 13 6 -0.002347835 0.000025709 0.001166680 14 1 -0.000131872 -0.000053916 -0.000456561 15 1 0.000314156 0.000011157 0.000357103 16 6 -0.002346744 -0.000025752 0.001166539 17 1 -0.000131690 0.000054170 -0.000456704 18 1 0.000314415 -0.000011383 0.000357189 19 8 0.003667251 -0.000127258 -0.001307862 20 8 0.003669081 0.000127249 -0.001309732 21 6 0.001768908 -0.000000006 0.000387214 22 1 -0.000031111 -0.000000042 0.000000682 23 1 0.000200683 0.000000034 0.000209151 ------------------------------------------------------------------- Cartesian Forces: Max 0.007363231 RMS 0.002156100 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 = 0.003642031 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.12283 # 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 -2.055130 -0.730228 -0.672840 2 6 0 -1.377715 -1.416409 0.262933 3 6 0 -1.377592 1.416403 0.263366 4 6 0 -2.055080 0.730566 -0.672607 5 1 0 -2.570269 -1.223505 -1.493118 6 1 0 -2.570206 1.224141 -1.492713 7 6 0 0.846060 -0.672452 -1.162339 8 1 0 0.360440 -1.450181 -1.710094 9 6 0 0.846146 0.672766 -1.162176 10 1 0 0.360610 1.450691 -1.709729 11 1 0 -1.270271 2.499407 0.221016 12 1 0 -1.270467 -2.499407 0.220246 13 6 0 -0.761566 0.771184 1.469341 14 1 0 0.275169 1.150989 1.593476 15 1 0 -1.318398 1.131716 2.361372 16 6 0 -0.761683 -0.771609 1.469130 17 1 0 0.274988 -1.151599 1.593241 18 1 0 -1.318643 -1.132302 2.361017 19 8 0 1.725553 1.166135 -0.180808 20 8 0 1.725378 -1.166172 -0.181067 21 6 0 2.382669 -0.000133 0.394146 22 1 0 2.210233 -0.000241 1.476966 23 1 0 3.432786 -0.000174 0.071722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343655 0.000000 3 C 2.437943 2.832813 0.000000 4 C 1.460794 2.437942 1.343655 0.000000 5 H 1.086989 2.131457 3.387747 2.181067 0.000000 6 H 2.181066 3.387747 2.131456 1.086989 2.447646 7 C 2.942763 2.744093 3.367578 3.259587 3.476259 8 H 2.725658 2.629669 3.890066 3.415666 2.947459 9 C 3.259640 3.367662 2.744117 2.942810 3.921385 10 H 3.415750 3.890171 2.629758 2.725758 3.973449 11 H 3.441734 3.917515 1.089132 2.131499 4.299806 12 H 2.131500 1.089132 3.917513 3.441733 2.500605 13 C 2.918303 2.573057 1.500058 2.502553 4.003293 14 H 3.755725 3.330751 2.138050 3.277492 4.823049 15 H 3.635390 3.301501 2.118061 3.147801 4.687360 16 C 2.502550 1.500058 2.573055 2.918295 3.500015 17 H 3.277519 2.138053 3.330799 3.755772 4.198364 18 H 3.147756 2.118056 3.301441 3.635312 4.053300 19 O 4.258152 4.061615 3.144748 3.837287 5.087890 20 O 3.837203 3.144668 4.061483 4.258061 4.491919 21 C 4.622290 4.020390 4.020354 4.622282 5.439668 22 H 4.831964 4.043857 4.043785 4.831940 5.759425 23 H 5.586106 5.018286 5.018282 5.586115 6.323126 6 7 8 9 10 6 H 0.000000 7 C 3.921362 0.000000 8 H 3.973404 1.068048 0.000000 9 C 3.476310 1.345218 2.245669 0.000000 10 H 2.947559 2.245670 2.900872 1.068047 0.000000 11 H 2.500601 4.056257 4.689100 3.119145 2.736304 12 H 4.299809 3.119133 2.736229 4.056332 4.689189 13 C 3.500017 3.405038 4.037595 3.085338 3.439113 14 H 4.198342 3.353412 4.205584 2.854529 3.317874 15 H 4.053337 4.511811 5.105050 4.160683 4.415278 16 C 4.003285 3.085336 3.439054 3.405159 4.037735 17 H 4.823109 2.854632 3.317903 3.353633 4.205812 18 H 4.687266 4.160701 4.415237 4.511926 5.105165 19 O 4.491994 2.262148 3.323757 1.407072 2.069212 20 O 5.087834 1.407072 2.069212 2.262149 3.323758 21 C 5.439674 2.288192 3.258815 2.288195 3.258819 22 H 5.759402 3.046107 3.959977 3.046103 3.959966 23 H 6.323157 2.943810 3.836235 2.943817 3.836254 11 12 13 14 15 11 H 0.000000 12 H 4.998815 0.000000 13 C 2.191769 3.537794 0.000000 14 H 2.467846 4.195253 1.111072 0.000000 15 H 2.540476 4.215658 1.111650 1.769037 0.000000 16 C 3.537796 2.191771 1.542793 2.187900 2.174551 17 H 4.195315 2.467820 2.187895 2.302588 2.888326 18 H 4.215597 2.540511 2.174552 2.888386 2.264018 19 O 3.303641 4.751125 3.010771 2.291709 3.966044 20 O 4.751006 3.303582 3.558382 3.259041 4.583542 21 C 4.429633 4.429674 3.411332 2.684219 4.341538 22 H 4.465374 4.465473 3.070300 2.254635 3.809821 23 H 5.328128 5.328115 4.487863 3.689371 5.394202 16 17 18 19 20 16 C 0.000000 17 H 1.111072 0.000000 18 H 1.111650 1.769043 0.000000 19 O 3.558580 3.259338 4.583756 0.000000 20 O 3.010698 2.291727 3.966031 2.332308 0.000000 21 C 3.411409 2.684403 4.341670 1.456899 1.456897 22 H 3.070400 2.254844 3.809997 2.084122 2.084120 23 H 4.487920 3.689510 5.394317 2.082953 2.082954 21 22 23 21 C 0.000000 22 H 1.096464 0.000000 23 H 1.098500 1.862618 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939297 0.9960659 0.9445271 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3607008611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.476284637165E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000986756 -0.000078835 0.000129250 2 6 -0.006579738 -0.000488840 0.003561637 3 6 -0.006579393 0.000488486 0.003561520 4 6 -0.000986388 0.000079122 0.000128833 5 1 0.000012210 0.000007517 -0.000055551 6 1 0.000012302 -0.000007498 -0.000055639 7 6 0.005783488 0.000024769 -0.003833230 8 1 0.000443658 0.000000571 -0.000283705 9 6 0.005783582 -0.000024610 -0.003833299 10 1 0.000443756 -0.000000567 -0.000283799 11 1 -0.001015839 0.000048644 0.000583330 12 1 -0.001015941 -0.000048727 0.000583352 13 6 -0.002289947 0.000021522 0.001110552 14 1 -0.000144953 -0.000048320 -0.000389750 15 1 0.000252393 0.000010821 0.000306398 16 6 -0.002288939 -0.000021551 0.001110386 17 1 -0.000144794 0.000048551 -0.000389889 18 1 0.000252637 -0.000011018 0.000306465 19 8 0.003612458 -0.000099295 -0.001390291 20 8 0.003614125 0.000099271 -0.001391948 21 6 0.001673338 -0.000000005 0.000324764 22 1 -0.000042420 -0.000000034 -0.000006719 23 1 0.000191160 0.000000026 0.000207335 ------------------------------------------------------------------- Cartesian Forces: Max 0.006579738 RMS 0.001943494 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 = 0.003884333 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.38053 # 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 -2.057585 -0.730336 -0.672553 2 6 0 -1.392671 -1.417397 0.271033 3 6 0 -1.392548 1.417390 0.271466 4 6 0 -2.057533 0.730674 -0.672320 5 1 0 -2.570180 -1.223357 -1.494628 6 1 0 -2.570115 1.223992 -1.494226 7 6 0 0.859199 -0.672379 -1.170928 8 1 0 0.372541 -1.450118 -1.717712 9 6 0 0.859285 0.672694 -1.170766 10 1 0 0.372713 1.450628 -1.717349 11 1 0 -1.297511 2.501831 0.236640 12 1 0 -1.297710 -2.501833 0.235870 13 6 0 -0.767027 0.771171 1.471904 14 1 0 0.271846 1.149952 1.583321 15 1 0 -1.312525 1.132307 2.370390 16 6 0 -0.767142 -0.771596 1.471693 17 1 0 0.271669 -1.150555 1.583082 18 1 0 -1.312764 -1.132898 2.370037 19 8 0 1.732036 1.165991 -0.183366 20 8 0 1.731863 -1.166028 -0.183628 21 6 0 2.386597 -0.000133 0.394866 22 1 0 2.208865 -0.000242 1.476835 23 1 0 3.438296 -0.000174 0.077591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343323 0.000000 3 C 2.438478 2.834787 0.000000 4 C 1.461010 2.438476 1.343323 0.000000 5 H 1.087029 2.131135 3.388134 2.181108 0.000000 6 H 2.181108 3.388134 2.131135 1.087029 2.447349 7 C 2.959622 2.775828 3.393818 3.274827 3.488409 8 H 2.741524 2.659352 3.910879 3.428405 2.959864 9 C 3.274880 3.393902 2.775853 2.959669 3.932064 10 H 3.428491 3.910986 2.659443 2.741626 3.982514 11 H 3.442564 3.920534 1.089154 2.130925 4.300465 12 H 2.130926 1.089154 3.920533 3.442564 2.499661 13 C 2.918691 2.573587 1.499976 2.502947 4.003725 14 H 3.748426 3.329264 2.136046 3.269514 4.814922 15 H 3.644729 3.303741 2.119707 3.158232 4.697787 16 C 2.502945 1.499976 2.573585 2.918684 3.500585 17 H 3.269541 2.136049 3.329309 3.748473 4.189714 18 H 3.158190 2.119703 3.303685 3.644656 4.065084 19 O 4.265745 4.079726 3.167506 3.845700 5.092882 20 O 3.845619 3.167430 4.079596 4.265656 4.497730 21 C 4.628535 4.038173 4.038136 4.628527 5.443905 22 H 4.832752 4.053806 4.053735 4.832728 5.758895 23 H 5.594690 5.038272 5.038266 5.594697 6.330073 6 7 8 9 10 6 H 0.000000 7 C 3.932040 0.000000 8 H 3.982466 1.068029 0.000000 9 C 3.488458 1.345073 2.245530 0.000000 10 H 2.959964 2.245530 2.900747 1.068029 0.000000 11 H 2.499658 4.087574 4.714496 3.158845 2.777184 12 H 4.300468 3.158835 2.777107 4.087649 4.714587 13 C 3.500586 3.422427 4.050480 3.104561 3.454273 14 H 4.189692 3.354365 4.203252 2.856197 3.315872 15 H 4.065119 4.529261 5.120639 4.179448 4.432941 16 C 4.003718 3.104557 3.454211 3.422547 4.050622 17 H 4.814981 2.856294 3.315894 3.354581 4.203476 18 H 4.697700 4.179466 4.432896 4.529376 5.120758 19 O 4.497801 2.262019 3.323623 1.407123 2.069270 20 O 5.092826 1.407123 2.069270 2.262020 3.323624 21 C 5.443909 2.288356 3.259121 2.288359 3.259124 22 H 5.758871 3.046969 3.959717 3.046966 3.959708 23 H 6.330102 2.943196 3.837226 2.943203 3.837242 11 12 13 14 15 11 H 0.000000 12 H 5.003665 0.000000 13 C 2.191455 3.538638 0.000000 14 H 2.470629 4.196983 1.111371 0.000000 15 H 2.535491 4.214661 1.111424 1.769186 0.000000 16 C 3.538640 2.191457 1.542767 2.187305 2.174844 17 H 4.197042 2.470604 2.187300 2.300508 2.888076 18 H 4.214602 2.535523 2.174845 2.888133 2.265205 19 O 3.337518 4.775778 3.023428 2.292073 3.973934 20 O 4.775660 3.337464 3.569030 3.258454 4.590604 21 C 4.456177 4.456221 3.420565 2.684641 4.343802 22 H 4.482536 4.482636 3.074254 2.255289 3.805429 23 H 5.358469 5.358461 4.497091 3.690043 5.395344 16 17 18 19 20 16 C 0.000000 17 H 1.111371 0.000000 18 H 1.111424 1.769192 0.000000 19 O 3.569223 3.258742 4.590813 0.000000 20 O 3.023357 2.292088 3.973922 2.332020 0.000000 21 C 3.420641 2.684818 4.343930 1.456932 1.456930 22 H 3.074350 2.255490 3.805600 2.084163 2.084161 23 H 4.497146 3.690177 5.395456 2.083114 2.083115 21 22 23 21 C 0.000000 22 H 1.096469 0.000000 23 H 1.098514 1.862629 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7891099 0.9883471 0.9386315 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8565083757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488430354401E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001002261 -0.000064352 0.000176389 2 6 -0.005851683 -0.000350396 0.003120972 3 6 -0.005851405 0.000350109 0.003120839 4 6 -0.001001921 0.000064590 0.000176016 5 1 -0.000000821 0.000005250 -0.000041495 6 1 -0.000000735 -0.000005236 -0.000041574 7 6 0.005128815 0.000017620 -0.003280775 8 1 0.000407957 0.000000981 -0.000256649 9 6 0.005128873 -0.000017500 -0.003280809 10 1 0.000408039 -0.000000975 -0.000256723 11 1 -0.000895263 0.000024521 0.000508618 12 1 -0.000895349 -0.000024588 0.000508645 13 6 -0.002222727 0.000018843 0.001048226 14 1 -0.000153747 -0.000043179 -0.000327644 15 1 0.000195437 0.000010069 0.000261229 16 6 -0.002221803 -0.000018856 0.001048038 17 1 -0.000153608 0.000043386 -0.000327779 18 1 0.000195666 -0.000010239 0.000261280 19 8 0.003536314 -0.000073259 -0.001437367 20 8 0.003537818 0.000073225 -0.001438819 21 6 0.001581906 -0.000000006 0.000269471 22 1 -0.000050377 -0.000000029 -0.000013471 23 1 0.000180875 0.000000021 0.000203379 ------------------------------------------------------------------- Cartesian Forces: Max 0.005851683 RMS 0.001750310 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 = 0.004079927 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.63823 # 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 -2.060375 -0.730421 -0.672104 2 6 0 -1.407500 -1.418178 0.278948 3 6 0 -1.407376 1.418171 0.279381 4 6 0 -2.060323 0.730760 -0.671873 5 1 0 -2.570486 -1.223247 -1.495884 6 1 0 -2.570418 1.223883 -1.495485 7 6 0 0.872211 -0.672320 -1.179132 8 1 0 0.384912 -1.450039 -1.725352 9 6 0 0.872298 0.672635 -1.178970 10 1 0 0.385087 1.450549 -1.724991 11 1 0 -1.324222 2.503813 0.251793 12 1 0 -1.324423 -2.503818 0.251023 13 6 0 -0.772938 0.771155 1.474600 14 1 0 0.267839 1.148928 1.573854 15 1 0 -1.307641 1.132909 2.379034 16 6 0 -0.773051 -0.771581 1.474388 17 1 0 0.267667 -1.149526 1.573611 18 1 0 -1.307874 -1.133506 2.378683 19 8 0 1.739104 1.165879 -0.186290 20 8 0 1.738934 -1.165916 -0.186554 21 6 0 2.390748 -0.000133 0.395530 22 1 0 2.207128 -0.000243 1.476531 23 1 0 3.444162 -0.000173 0.083978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343040 0.000000 3 C 2.438889 2.836350 0.000000 4 C 1.461182 2.438888 1.343040 0.000000 5 H 1.087062 2.130860 3.388433 2.181148 0.000000 6 H 2.181148 3.388433 2.130860 1.087062 2.447130 7 C 2.976662 2.807024 3.419639 3.290243 3.500859 8 H 2.758008 2.689047 3.931651 3.441638 2.972955 9 C 3.290296 3.419723 2.807049 2.976708 3.943040 10 H 3.441727 3.931760 2.689140 2.758112 3.992128 11 H 3.443223 3.922970 1.089172 2.130427 4.300992 12 H 2.130428 1.089171 3.922969 3.443222 2.498844 13 C 2.919001 2.573992 1.499897 2.503265 4.004072 14 H 3.741238 3.327698 2.134127 3.261670 4.806932 15 H 3.653499 3.305810 2.121288 3.168010 4.707573 16 C 2.503263 1.499897 2.573990 2.918995 3.501042 17 H 3.261697 2.134130 3.327742 3.741284 4.181190 18 H 3.167970 2.121284 3.305757 3.653431 4.076090 19 O 4.274109 4.098160 3.190743 3.854966 5.098581 20 O 3.854888 3.190670 4.098032 4.274022 4.504301 21 C 4.635263 4.056000 4.055962 4.635255 5.448605 22 H 4.833361 4.063284 4.063213 4.833336 5.758175 23 H 5.604003 5.058397 5.058389 5.604010 6.337812 6 7 8 9 10 6 H 0.000000 7 C 3.943014 0.000000 8 H 3.992076 1.068019 0.000000 9 C 3.500907 1.344955 2.245401 0.000000 10 H 2.973055 2.245401 2.900588 1.068018 0.000000 11 H 2.498841 4.118214 4.739535 3.197655 2.817584 12 H 4.300994 3.197645 2.817505 4.118291 4.739628 13 C 3.501043 3.439830 4.063744 3.123770 3.469867 14 H 4.181168 3.355762 4.201559 2.858367 3.314679 15 H 4.076123 4.546553 5.136374 4.198020 4.450757 16 C 4.004067 3.123765 3.469801 3.439947 4.063886 17 H 4.806989 2.858459 3.314696 3.355972 4.201779 18 H 4.707492 4.198036 4.450709 4.546667 5.136496 19 O 4.504369 2.261905 3.323488 1.407145 2.069299 20 O 5.098525 1.407144 2.069299 2.261905 3.323489 21 C 5.448608 2.288526 3.259409 2.288528 3.259412 22 H 5.758151 3.047332 3.959095 3.047330 3.959087 23 H 6.337838 2.943155 3.838593 2.943160 3.838607 11 12 13 14 15 11 H 0.000000 12 H 5.007631 0.000000 13 C 2.191181 3.539311 0.000000 14 H 2.473503 4.198539 1.111657 0.000000 15 H 2.530772 4.213608 1.111203 1.769381 0.000000 16 C 3.539313 2.191182 1.542736 2.186710 2.175144 17 H 4.198595 2.473478 2.186705 2.298454 2.887873 18 H 4.213552 2.530802 2.175145 2.887928 2.266416 19 O 3.371343 4.800325 3.037222 2.294126 3.983043 20 O 4.800207 3.371293 3.580668 3.259089 4.598745 21 C 4.482345 4.482390 3.430480 2.686174 4.346971 22 H 4.498968 4.499068 3.078287 2.256304 3.801597 23 H 5.388469 5.388464 4.506963 3.691774 5.397295 16 17 18 19 20 16 C 0.000000 17 H 1.111657 0.000000 18 H 1.111204 1.769386 0.000000 19 O 3.580855 3.259367 4.598949 0.000000 20 O 3.037153 2.294139 3.983030 2.331795 0.000000 21 C 3.430552 2.686345 4.347095 1.456962 1.456961 22 H 3.078381 2.256498 3.801762 2.084193 2.084191 23 H 4.507016 3.691901 5.397403 2.083253 2.083254 21 22 23 21 C 0.000000 22 H 1.096485 0.000000 23 H 1.098520 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): 1.7845789 0.9804800 0.9325517 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3462951649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000267 0.000000 0.000193 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499293599816E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001021995 -0.000053172 0.000222742 2 6 -0.005177879 -0.000246113 0.002714016 3 6 -0.005177660 0.000245882 0.002713877 4 6 -0.001021684 0.000053366 0.000222413 5 1 -0.000013163 0.000003775 -0.000029027 6 1 -0.000013084 -0.000003764 -0.000029096 7 6 0.004537758 0.000012543 -0.002795792 8 1 0.000371248 0.000001166 -0.000228583 9 6 0.004537775 -0.000012455 -0.002795786 10 1 0.000371312 -0.000001161 -0.000228640 11 1 -0.000781177 0.000006834 0.000438118 12 1 -0.000781248 -0.000006887 0.000438147 13 6 -0.002145173 0.000017012 0.000981182 14 1 -0.000158452 -0.000038420 -0.000270686 15 1 0.000143898 0.000009124 0.000221397 16 6 -0.002144331 -0.000017008 0.000980978 17 1 -0.000158333 0.000038605 -0.000270814 18 1 0.000144111 -0.000009269 0.000221434 19 8 0.003438361 -0.000050697 -0.001451395 20 8 0.003439706 0.000050657 -0.001452655 21 6 0.001495038 -0.000000011 0.000220510 22 1 -0.000054971 -0.000000024 -0.000019564 23 1 0.000169942 0.000000016 0.000197225 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177879 RMS 0.001574996 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 = 0.004212257 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.89592 # 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 -2.063562 -0.730489 -0.671464 2 6 0 -1.422155 -1.418785 0.286635 3 6 0 -1.422031 1.418778 0.287067 4 6 0 -2.063509 0.730829 -0.671234 5 1 0 -2.571261 -1.223164 -1.496861 6 1 0 -2.571190 1.223800 -1.496464 7 6 0 0.885096 -0.672271 -1.186946 8 1 0 0.397459 -1.449950 -1.732915 9 6 0 0.885183 0.672586 -1.186785 10 1 0 0.397636 1.450460 -1.732556 11 1 0 -1.350207 2.505392 0.266341 12 1 0 -1.350411 -2.505398 0.265572 13 6 0 -0.779309 0.771140 1.477418 14 1 0 0.263150 1.147916 1.565170 15 1 0 -1.303847 1.133512 2.387278 16 6 0 -0.779419 -0.771565 1.477205 17 1 0 0.262983 -1.148508 1.564923 18 1 0 -1.304073 -1.134115 2.386929 19 8 0 1.746772 1.165799 -0.189565 20 8 0 1.746605 -1.165836 -0.189832 21 6 0 2.395141 -0.000133 0.396133 22 1 0 2.205067 -0.000243 1.476044 23 1 0 3.450388 -0.000173 0.090859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342799 0.000000 3 C 2.439199 2.837563 0.000000 4 C 1.461318 2.439198 1.342799 0.000000 5 H 1.087091 2.130626 3.388655 2.181183 0.000000 6 H 2.181183 3.388655 2.130626 1.087091 2.446964 7 C 2.993943 2.837628 3.445001 3.305891 3.513677 8 H 2.775055 2.718557 3.952274 3.455333 2.986713 9 C 3.305945 3.445085 2.837653 2.993988 3.954367 10 H 3.455423 3.952384 2.718652 2.775159 4.002270 11 H 3.443730 3.924889 1.089183 2.130005 4.301393 12 H 2.130005 1.089183 3.924888 3.443730 2.498153 13 C 2.919227 2.574293 1.499820 2.503497 4.004331 14 H 3.734237 3.326088 2.132310 3.254044 4.799160 15 H 3.661635 3.307706 2.122788 3.177064 4.716651 16 C 2.503496 1.499821 2.574292 2.919223 3.501387 17 H 3.254070 2.132313 3.326130 3.734282 4.172892 18 H 3.177027 2.122784 3.307656 3.661573 4.086259 19 O 4.283314 4.116909 3.214419 3.865158 5.105053 20 O 3.865083 3.214350 4.116784 4.283229 4.511715 21 C 4.642545 4.073858 4.073820 4.642536 5.453841 22 H 4.833865 4.072309 4.072239 4.833840 5.757344 23 H 5.614103 5.078629 5.078620 5.614108 6.346402 6 7 8 9 10 6 H 0.000000 7 C 3.954339 0.000000 8 H 4.002215 1.068014 0.000000 9 C 3.513723 1.344857 2.245282 0.000000 10 H 2.986812 2.245282 2.900409 1.068014 0.000000 11 H 2.498151 4.148031 4.764041 3.235385 2.857171 12 H 4.301394 3.235376 2.857092 4.148109 4.764136 13 C 3.501387 3.457241 4.077285 3.142963 3.485772 14 H 4.172870 3.357685 4.200514 2.861139 3.314305 15 H 4.086289 4.563705 5.152156 4.216423 4.468617 16 C 4.004327 3.142956 3.485702 3.457356 4.077428 17 H 4.799215 2.861225 3.314315 3.357888 4.200730 18 H 4.716576 4.216437 4.468565 4.563818 5.152280 19 O 4.511779 2.261804 3.323359 1.407140 2.069304 20 O 5.104998 1.407139 2.069304 2.261805 3.323359 21 C 5.453841 2.288700 3.259685 2.288702 3.259687 22 H 5.757319 3.047206 3.958094 3.047204 3.958088 23 H 6.346425 2.943676 3.840362 2.943681 3.840374 11 12 13 14 15 11 H 0.000000 12 H 5.010790 0.000000 13 C 2.190950 3.539835 0.000000 14 H 2.476412 4.199910 1.111926 0.000000 15 H 2.526376 4.212538 1.110991 1.769618 0.000000 16 C 3.539836 2.190951 1.542704 2.186114 2.175449 17 H 4.199962 2.476389 2.186110 2.296425 2.887705 18 H 4.212485 2.526405 2.175450 2.887757 2.267627 19 O 3.404943 4.824663 3.052158 2.297945 3.993424 20 O 4.824547 3.404897 3.593304 3.261000 4.608010 21 C 4.508008 4.508055 3.441100 2.688876 4.351129 22 H 4.514595 4.514695 3.082456 2.257711 3.798451 23 H 5.417967 5.417966 4.517500 3.694617 5.400142 16 17 18 19 20 16 C 0.000000 17 H 1.111927 0.000000 18 H 1.110991 1.769623 0.000000 19 O 3.593485 3.261268 4.608207 0.000000 20 O 3.052091 2.297955 3.993411 2.331635 0.000000 21 C 3.441171 2.689040 4.351249 1.456991 1.456989 22 H 3.082547 2.257898 3.798610 2.084212 2.084211 23 H 4.517551 3.694739 5.400247 2.083371 2.083372 21 22 23 21 C 0.000000 22 H 1.096510 0.000000 23 H 1.098517 1.862676 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803401 0.9724694 0.9262807 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8297884841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.508991120763E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001044357 -0.000044106 0.000265113 2 6 -0.004557435 -0.000169100 0.002340842 3 6 -0.004557265 0.000168919 0.002340705 4 6 -0.001044078 0.000044261 0.000264827 5 1 -0.000025022 0.000002825 -0.000017965 6 1 -0.000024949 -0.000002817 -0.000018026 7 6 0.004006658 0.000008902 -0.002372037 8 1 0.000334784 0.000001201 -0.000200708 9 6 0.004006643 -0.000008843 -0.002372008 10 1 0.000334832 -0.000001197 -0.000200749 11 1 -0.000674809 -0.000005186 0.000372687 12 1 -0.000674868 0.000005145 0.000372719 13 6 -0.002056581 0.000015521 0.000910524 14 1 -0.000159372 -0.000033951 -0.000219206 15 1 0.000098224 0.000008114 0.000186597 16 6 -0.002055819 -0.000015501 0.000910315 17 1 -0.000159271 0.000034115 -0.000219328 18 1 0.000098419 -0.000008236 0.000186622 19 8 0.003318966 -0.000032324 -0.001435338 20 8 0.003320155 0.000032283 -0.001436429 21 6 0.001412936 -0.000000014 0.000176945 22 1 -0.000056308 -0.000000019 -0.000024970 23 1 0.000158517 0.000000012 0.000188869 ------------------------------------------------------------------- Cartesian Forces: Max 0.004557435 RMS 0.001415975 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 = 0.004266446 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.15361 # 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 -2.067210 -0.730543 -0.670606 2 6 0 -1.436587 -1.419247 0.294050 3 6 0 -1.436462 1.419239 0.294481 4 6 0 -2.067155 0.730883 -0.670376 5 1 0 -2.572594 -1.223098 -1.497525 6 1 0 -2.572521 1.223735 -1.497130 7 6 0 0.897852 -0.672231 -1.194370 8 1 0 0.410100 -1.449855 -1.740313 9 6 0 0.897938 0.672546 -1.194208 10 1 0 0.410278 1.450365 -1.739955 11 1 0 -1.375278 2.506612 0.280156 12 1 0 -1.375484 -2.506620 0.279387 13 6 0 -0.786136 0.771125 1.480342 14 1 0 0.257793 1.146918 1.557356 15 1 0 -1.301227 1.134105 2.395099 16 6 0 -0.786244 -0.771550 1.480129 17 1 0 0.257631 -1.147504 1.557104 18 1 0 -1.301446 -1.134712 2.394751 19 8 0 1.755042 1.165749 -0.193167 20 8 0 1.754878 -1.165787 -0.193436 21 6 0 2.399799 -0.000133 0.396669 22 1 0 2.202754 -0.000244 1.475364 23 1 0 3.456975 -0.000172 0.098185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342594 0.000000 3 C 2.439425 2.838486 0.000000 4 C 1.461426 2.439425 1.342594 0.000000 5 H 1.087115 2.130429 3.388809 2.181212 0.000000 6 H 2.181211 3.388809 2.130428 1.087115 2.446833 7 C 3.011531 2.867582 3.469862 3.321831 3.526947 8 H 2.792623 2.747693 3.972641 3.469463 3.001138 9 C 3.321885 3.469945 2.867606 3.011575 3.966114 10 H 3.469555 3.972752 2.747790 2.792728 4.012942 11 H 3.444109 3.926362 1.089187 2.129652 4.301680 12 H 2.129653 1.089187 3.926362 3.444109 2.497583 13 C 2.919372 2.574511 1.499747 2.503641 4.004503 14 H 3.727507 3.324465 2.130613 3.246731 4.791697 15 H 3.669084 3.309431 2.124190 3.185337 4.724965 16 C 2.503640 1.499747 2.574510 2.919368 3.501623 17 H 3.246757 2.130616 3.324505 3.727551 4.164930 18 H 3.185303 2.124187 3.309384 3.669027 4.095539 19 O 4.293423 4.135950 3.238480 3.876343 5.112375 20 O 3.876271 3.238415 4.135827 4.293340 4.520060 21 C 4.650456 4.091732 4.091693 4.650446 5.459698 22 H 4.834368 4.080916 4.080846 4.834343 5.756508 23 H 5.625042 5.098930 5.098920 5.625046 6.355906 6 7 8 9 10 6 H 0.000000 7 C 3.966086 0.000000 8 H 4.012885 1.068015 0.000000 9 C 3.526990 1.344777 2.245174 0.000000 10 H 3.001236 2.245174 2.900221 1.068014 0.000000 11 H 2.497581 4.176887 4.787849 3.271858 2.895637 12 H 4.301681 3.271850 2.895557 4.176964 4.787946 13 C 3.501623 3.474648 4.091009 3.162126 3.501869 14 H 4.164909 3.360204 4.200125 2.864598 3.314754 15 H 4.095566 4.580729 5.167893 4.234676 4.486417 16 C 4.004500 3.162117 3.501797 3.474760 4.091151 17 H 4.791751 2.864677 3.314758 3.360401 4.200336 18 H 4.724896 4.234688 4.486363 4.580840 5.168019 19 O 4.520120 2.261715 3.323239 1.407110 2.069288 20 O 5.112320 1.407110 2.069287 2.261716 3.323240 21 C 5.459697 2.288879 3.259952 2.288880 3.259954 22 H 5.756483 3.046607 3.956711 3.046605 3.956705 23 H 6.355927 2.944737 3.842539 2.944741 3.842549 11 12 13 14 15 11 H 0.000000 12 H 5.013232 0.000000 13 C 2.190765 3.540231 0.000000 14 H 2.479301 4.201088 1.112178 0.000000 15 H 2.522349 4.211487 1.110789 1.769893 0.000000 16 C 3.540232 2.190765 1.542675 2.185520 2.175752 17 H 4.201137 2.479278 2.185516 2.294421 2.887561 18 H 4.211437 2.522375 2.175753 2.887609 2.268816 19 O 3.438146 4.848691 3.068216 2.303571 4.005109 20 O 4.848575 3.438104 3.606926 3.264221 4.618419 21 C 4.533051 4.533100 3.452444 2.692789 4.356353 22 H 4.529367 4.529467 3.086827 2.259552 3.796122 23 H 5.446811 5.446814 4.528714 3.698616 5.403969 16 17 18 19 20 16 C 0.000000 17 H 1.112178 0.000000 18 H 1.110789 1.769897 0.000000 19 O 3.607102 3.264480 4.618610 0.000000 20 O 3.068150 2.303579 4.005096 2.331536 0.000000 21 C 3.452512 2.692945 4.356468 1.457017 1.457016 22 H 3.086915 2.259733 3.796275 2.084222 2.084221 23 H 4.528764 3.698732 5.404069 2.083467 2.083467 21 22 23 21 C 0.000000 22 H 1.096545 0.000000 23 H 1.098505 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): 1.7763989 0.9643229 0.9198151 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3069105194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000326 0.000000 0.000208 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517633288440E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.18D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067242 -0.000036367 0.000301046 2 6 -0.003989666 -0.000113427 0.002001482 3 6 -0.003989537 0.000113289 0.002001351 4 6 -0.001066993 0.000036487 0.000300798 5 1 -0.000036383 0.000002198 -0.000008243 6 1 -0.000036319 -0.000002193 -0.000008295 7 6 0.003531310 0.000006280 -0.002003191 8 1 0.000299507 0.000001137 -0.000173898 9 6 0.003531263 -0.000006246 -0.002003139 10 1 0.000299540 -0.000001133 -0.000173926 11 1 -0.000577038 -0.000012427 0.000312935 12 1 -0.000577085 0.000012397 0.000312966 13 6 -0.001956813 0.000014063 0.000837102 14 1 -0.000156917 -0.000029704 -0.000173463 15 1 0.000058711 0.000007108 0.000156444 16 6 -0.001956130 -0.000014031 0.000836892 17 1 -0.000156831 0.000029848 -0.000173576 18 1 0.000058890 -0.000007210 0.000156459 19 8 0.003179406 -0.000018231 -0.001392720 20 8 0.003180448 0.000018189 -0.001393657 21 6 0.001335674 -0.000000018 0.000137882 22 1 -0.000054597 -0.000000017 -0.000029638 23 1 0.000146803 0.000000009 0.000178389 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989666 RMS 0.001271729 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 = 0.004233235 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.41130 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.071384 -0.730585 -0.669508 2 6 0 -1.450743 -1.419590 0.301146 3 6 0 -1.450618 1.419582 0.301577 4 6 0 -2.071329 0.730926 -0.669279 5 1 0 -2.574587 -1.223043 -1.497842 6 1 0 -2.574511 1.223680 -1.497450 7 6 0 0.910477 -0.672198 -1.201397 8 1 0 0.422757 -1.449760 -1.747465 9 6 0 0.910563 0.672513 -1.201235 10 1 0 0.422937 1.450270 -1.747108 11 1 0 -1.399261 2.507523 0.293122 12 1 0 -1.399469 -2.507533 0.292354 13 6 0 -0.793406 0.771113 1.483352 14 1 0 0.251800 1.145936 1.550481 15 1 0 -1.299840 1.134675 2.402472 16 6 0 -0.793511 -0.771538 1.483138 17 1 0 0.251642 -1.146517 1.550224 18 1 0 -1.300052 -1.135287 2.402126 19 8 0 1.763907 1.165729 -0.197063 20 8 0 1.763745 -1.165766 -0.197335 21 6 0 2.404747 -0.000133 0.397127 22 1 0 2.200283 -0.000245 1.474483 23 1 0 3.463920 -0.000172 0.105881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342420 0.000000 3 C 2.439585 2.839172 0.000000 4 C 1.461511 2.439584 1.342420 0.000000 5 H 1.087137 2.130262 3.388906 2.181233 0.000000 6 H 2.181233 3.388906 2.130261 1.087137 2.446723 7 C 3.029490 2.896824 3.494172 3.338124 3.540760 8 H 2.810684 2.776278 3.992647 3.484012 3.016253 9 C 3.338178 3.494254 2.896848 3.029533 3.978364 10 H 3.484105 3.992759 2.776375 2.810789 4.024163 11 H 3.444380 3.927459 1.089186 2.129364 4.301868 12 H 2.129364 1.089186 3.927459 3.444380 2.497123 13 C 2.919440 2.574662 1.499677 2.503702 4.004596 14 H 3.721138 3.322863 2.129053 3.239830 4.784642 15 H 3.675804 3.310984 2.125480 3.192783 4.732469 16 C 2.503701 1.499677 2.574661 2.919438 3.501761 17 H 3.239855 2.129056 3.322900 3.721180 4.157419 18 H 3.192752 2.125477 3.310941 3.675751 4.103887 19 O 4.304493 4.155245 3.262859 3.888582 5.120623 20 O 3.888514 3.262797 4.155125 4.304412 4.529428 21 C 4.659079 4.109607 4.109568 4.659069 5.466276 22 H 4.835001 4.089163 4.089095 4.834977 5.755809 23 H 5.636872 5.119257 5.119246 5.636875 6.366389 6 7 8 9 10 6 H 0.000000 7 C 3.978334 0.000000 8 H 4.024103 1.068019 0.000000 9 C 3.540801 1.344711 2.245076 0.000000 10 H 3.016350 2.245076 2.900031 1.068018 0.000000 11 H 2.497121 4.204652 4.810804 3.306910 2.932699 12 H 4.301869 3.306902 2.932619 4.204730 4.810902 13 C 3.501762 3.492026 4.104815 3.181233 3.518042 14 H 4.157399 3.363377 4.200395 2.868805 3.316022 15 H 4.103913 4.597626 5.183495 4.252785 4.504062 16 C 4.004593 3.181222 3.517966 3.492136 4.104957 17 H 4.784693 2.868878 3.316020 3.363566 4.200601 18 H 4.732406 4.252795 4.504005 4.597735 5.183622 19 O 4.529485 2.261637 3.323132 1.407060 2.069252 20 O 5.120568 1.407059 2.069252 2.261638 3.323132 21 C 5.466274 2.289059 3.260211 2.289060 3.260212 22 H 5.755783 3.045564 3.954952 3.045562 3.954947 23 H 6.366407 2.946297 3.845110 2.946301 3.845118 11 12 13 14 15 11 H 0.000000 12 H 5.015056 0.000000 13 C 2.190623 3.540524 0.000000 14 H 2.482111 4.202072 1.112409 0.000000 15 H 2.518721 4.210487 1.110601 1.770198 0.000000 16 C 3.540525 2.190623 1.542652 2.184930 2.176050 17 H 4.202118 2.482090 2.184926 2.292453 2.887431 18 H 4.210440 2.518745 2.176051 2.887476 2.269962 19 O 3.470781 4.872302 3.085347 2.311011 4.018095 20 O 4.872187 3.470743 3.621496 3.268763 4.629965 21 C 4.557371 4.557421 3.464518 2.697940 4.362701 22 H 4.543262 4.543362 3.091480 2.261879 3.794742 23 H 5.474863 5.474868 4.540609 3.703802 5.408846 16 17 18 19 20 16 C 0.000000 17 H 1.112409 0.000000 18 H 1.110601 1.770202 0.000000 19 O 3.621666 3.269011 4.630150 0.000000 20 O 3.085282 2.311015 4.018081 2.331495 0.000000 21 C 3.464583 2.698090 4.362811 1.457042 1.457041 22 H 3.091565 2.262052 3.794889 2.084223 2.084222 23 H 4.540656 3.703912 5.408941 2.083541 2.083541 21 22 23 21 C 0.000000 22 H 1.096586 0.000000 23 H 1.098486 1.862753 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727617 0.9560518 0.9131558 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7778302116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525323543388E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.00D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.81D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001088167 -0.000029472 0.000328872 2 6 -0.003474003 -0.000074172 0.001695803 3 6 -0.003473913 0.000074073 0.001695682 4 6 -0.001087949 0.000029562 0.000328663 5 1 -0.000047092 0.000001762 0.000000156 6 1 -0.000047034 -0.000001759 0.000000110 7 6 0.003107214 0.000004375 -0.001683085 8 1 0.000266084 0.000001015 -0.000148762 9 6 0.003107139 -0.000004360 -0.001683011 10 1 0.000266106 -0.000001013 -0.000148779 11 1 -0.000488461 -0.000015842 0.000259259 12 1 -0.000488500 0.000015819 0.000259289 13 6 -0.001846424 0.000012475 0.000761614 14 1 -0.000151583 -0.000025648 -0.000133627 15 1 0.000025521 0.000006145 0.000130503 16 6 -0.001845817 -0.000012431 0.000761409 17 1 -0.000151510 0.000025773 -0.000133732 18 1 0.000025682 -0.000006229 0.000130511 19 8 0.003021814 -0.000008113 -0.001327532 20 8 0.003022722 0.000008071 -0.001328332 21 6 0.001263267 -0.000000022 0.000102527 22 1 -0.000050155 -0.000000013 -0.000033483 23 1 0.000135061 0.000000005 0.000165945 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474003 RMS 0.001140857 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 = 0.004111967 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.66898 # 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 -2.076150 -0.730619 -0.668156 2 6 0 -1.464577 -1.419839 0.307882 3 6 0 -1.464451 1.419830 0.308312 4 6 0 -2.076095 0.730959 -0.667928 5 1 0 -2.577342 -1.222995 -1.497783 6 1 0 -2.577264 1.223632 -1.497393 7 6 0 0.922969 -0.672171 -1.208021 8 1 0 0.435365 -1.449667 -1.754299 9 6 0 0.923055 0.672486 -1.207859 10 1 0 0.435546 1.450177 -1.753943 11 1 0 -1.422006 2.508178 0.305141 12 1 0 -1.422216 -2.508189 0.304375 13 6 0 -0.801089 0.771105 1.486420 14 1 0 0.245215 1.144979 1.544589 15 1 0 -1.299713 1.135214 2.409378 16 6 0 -0.801192 -0.771529 1.486205 17 1 0 0.245061 -1.145553 1.544327 18 1 0 -1.299918 -1.135830 2.409033 19 8 0 1.773344 1.165732 -0.201210 20 8 0 1.773185 -1.165770 -0.201484 21 6 0 2.410011 -0.000133 0.397496 22 1 0 2.197778 -0.000245 1.473398 23 1 0 3.471217 -0.000172 0.113848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342273 0.000000 3 C 2.439692 2.839670 0.000000 4 C 1.461578 2.439691 1.342273 0.000000 5 H 1.087156 2.130121 3.388957 2.181248 0.000000 6 H 2.181248 3.388957 2.130121 1.087156 2.446627 7 C 3.047883 2.925295 3.517885 3.354826 3.555214 8 H 2.829214 2.804151 4.012192 3.498966 3.032093 9 C 3.354880 3.517966 2.925318 3.047924 3.991201 10 H 3.499060 4.012304 2.804248 2.829318 4.035959 11 H 3.444563 3.928249 1.089179 2.129132 4.301975 12 H 2.129132 1.089179 3.928249 3.444563 2.496760 13 C 2.919444 2.574763 1.499611 2.503691 4.004619 14 H 3.715217 3.321314 2.127647 3.233438 4.778091 15 H 3.681766 3.312366 2.126646 3.199376 4.739134 16 C 2.503690 1.499611 2.574763 2.919442 3.501816 17 H 3.233462 2.127650 3.321349 3.715257 4.150468 18 H 3.199347 2.126643 3.312325 3.681718 4.111279 19 O 4.316572 4.174744 3.287476 3.901926 5.129872 20 O 3.901861 3.287417 4.174627 4.316492 4.539906 21 C 4.668498 4.127473 4.127434 4.668487 5.473680 22 H 4.835924 4.097135 4.097067 4.835899 5.755415 23 H 5.649635 5.139569 5.139557 5.649637 6.377909 6 7 8 9 10 6 H 0.000000 7 C 3.991170 0.000000 8 H 4.035897 1.068025 0.000000 9 C 3.555253 1.344657 2.244989 0.000000 10 H 3.032188 2.244988 2.899844 1.068025 0.000000 11 H 2.496759 4.231216 4.832770 3.340396 2.968113 12 H 4.301975 3.340389 2.968033 4.231293 4.832869 13 C 3.501816 3.509336 4.118605 3.200241 3.534171 14 H 4.150449 3.367231 4.201310 2.873793 3.318085 15 H 4.111303 4.614384 5.198876 4.270740 4.521457 16 C 4.004617 3.200228 3.534093 3.509443 4.118746 17 H 4.778139 2.873860 3.318077 3.367413 4.201510 18 H 4.739075 4.270748 4.521397 4.614490 5.199004 19 O 4.539959 2.261568 3.323038 1.406991 2.069201 20 O 5.129817 1.406991 2.069201 2.261569 3.323038 21 C 5.473675 2.289239 3.260460 2.289240 3.260461 22 H 5.755388 3.044114 3.952840 3.044112 3.952836 23 H 6.377924 2.948303 3.848040 2.948306 3.848046 11 12 13 14 15 11 H 0.000000 12 H 5.016367 0.000000 13 C 2.190521 3.540734 0.000000 14 H 2.484787 4.202867 1.112617 0.000000 15 H 2.515512 4.209564 1.110429 1.770525 0.000000 16 C 3.540734 2.190521 1.542634 2.184348 2.176336 17 H 4.202909 2.484768 2.184345 2.290532 2.887307 18 H 4.209520 2.515534 2.176337 2.887349 2.271044 19 O 3.502687 4.895397 3.103471 2.320221 4.032342 20 O 4.895284 3.502652 3.636948 3.274603 4.642610 21 C 4.580886 4.580937 3.477317 2.704339 4.370211 22 H 4.556297 4.556397 3.096507 2.264754 3.794439 23 H 5.502004 5.502013 4.553177 3.710186 5.414825 16 17 18 19 20 16 C 0.000000 17 H 1.112618 0.000000 18 H 1.110429 1.770528 0.000000 19 O 3.637112 3.274841 4.642789 0.000000 20 O 3.103408 2.320222 4.032326 2.331501 0.000000 21 C 3.477379 2.704481 4.370316 1.457064 1.457063 22 H 3.096589 2.264920 3.794580 2.084216 2.084216 23 H 4.553223 3.710290 5.414916 2.083595 2.083595 21 22 23 21 C 0.000000 22 H 1.096635 0.000000 23 H 1.098460 1.862800 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694373 0.9476708 0.9063083 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2430041661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532158113032E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001104519 -0.000023199 0.000347742 2 6 -0.003009862 -0.000047313 0.001423414 3 6 -0.003009797 0.000047244 0.001423305 4 6 -0.001104332 0.000023266 0.000347563 5 1 -0.000056895 0.000001436 0.000007224 6 1 -0.000056845 -0.000001434 0.000007186 7 6 0.002729783 0.000002973 -0.001405926 8 1 0.000234958 0.000000863 -0.000125674 9 6 0.002729691 -0.000002976 -0.001405843 10 1 0.000234967 -0.000000863 -0.000125681 11 1 -0.000409436 -0.000016394 0.000211849 12 1 -0.000409466 0.000016379 0.000211876 13 6 -0.001726658 0.000010746 0.000684743 14 1 -0.000143933 -0.000021787 -0.000099790 15 1 -0.000001339 0.000005244 0.000108304 16 6 -0.001726120 -0.000010693 0.000684548 17 1 -0.000143872 0.000021895 -0.000099885 18 1 -0.000001196 -0.000005314 0.000108307 19 8 0.002849094 -0.000001430 -0.001244116 20 8 0.002849878 0.000001389 -0.001244796 21 6 0.001195688 -0.000000024 0.000070266 22 1 -0.000043376 -0.000000011 -0.000036407 23 1 0.000123587 0.000000003 0.000151791 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009862 RMS 0.001022103 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 = 0.003915283 at pt 47 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.92666 # 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 -2.081568 -0.730644 -0.666543 2 6 0 -1.478049 -1.420016 0.314218 3 6 0 -1.477923 1.420006 0.314648 4 6 0 -2.081511 0.730986 -0.666317 5 1 0 -2.580962 -1.222952 -1.497318 6 1 0 -2.580881 1.223589 -1.496930 7 6 0 0.935324 -0.672148 -1.214233 8 1 0 0.447867 -1.449578 -1.760753 9 6 0 0.935409 0.672464 -1.214070 10 1 0 0.448048 1.450088 -1.760398 11 1 0 -1.443398 2.508627 0.316140 12 1 0 -1.443610 -2.508640 0.315374 13 6 0 -0.809143 0.771099 1.489511 14 1 0 0.238098 1.144053 1.539689 15 1 0 -1.300835 1.135712 2.415799 16 6 0 -0.809243 -0.771523 1.489295 17 1 0 0.237949 -1.144623 1.539421 18 1 0 -1.301032 -1.136332 2.415455 19 8 0 1.783321 1.165755 -0.205556 20 8 0 1.783165 -1.165792 -0.205833 21 6 0 2.415625 -0.000133 0.397761 22 1 0 2.195387 -0.000246 1.472105 23 1 0 3.478862 -0.000171 0.121957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342148 0.000000 3 C 2.439759 2.840022 0.000000 4 C 1.461630 2.439759 1.342148 0.000000 5 H 1.087174 2.130003 3.388974 2.181258 0.000000 6 H 2.181258 3.388974 2.130003 1.087174 2.446541 7 C 3.066760 2.952936 3.540953 3.371986 3.570404 8 H 2.848193 2.831172 4.031188 3.514315 3.048699 9 C 3.372039 3.541033 2.952959 3.066801 4.004709 10 H 3.514409 4.031300 2.831269 2.848297 4.048365 11 H 3.444678 3.928796 1.089169 2.128948 4.302018 12 H 2.128948 1.089169 3.928796 3.444678 2.496481 13 C 2.919396 2.574827 1.499550 2.503622 4.004589 14 H 3.709825 3.319848 2.126406 3.227642 4.772130 15 H 3.686959 3.313577 2.127679 3.205105 4.744945 16 C 2.503622 1.499550 2.574826 2.919394 3.501804 17 H 3.227664 2.126408 3.319881 3.709863 4.144174 18 H 3.205079 2.127676 3.313540 3.686915 4.117707 19 O 4.329689 4.194390 3.312245 3.916409 5.140188 20 O 3.916346 3.312189 4.194276 4.329611 4.551572 21 C 4.678796 4.145328 4.145289 4.678785 5.482015 22 H 4.837317 4.104945 4.104878 4.837293 5.755518 23 H 5.663365 5.159834 5.159821 5.663366 6.390517 6 7 8 9 10 6 H 0.000000 7 C 4.004676 0.000000 8 H 4.048301 1.068033 0.000000 9 C 3.570440 1.344612 2.244911 0.000000 10 H 3.048792 2.244910 2.899667 1.068033 0.000000 11 H 2.496480 4.256488 4.853634 3.372204 3.001680 12 H 4.302019 3.372198 3.001600 4.256566 4.853734 13 C 3.501804 3.526522 4.132276 3.219090 3.550136 14 H 4.144155 3.371764 4.202838 2.879553 3.320890 15 H 4.117729 4.630971 5.213950 4.288512 4.538507 16 C 4.004587 3.219077 3.550057 3.526626 4.132414 17 H 4.772176 2.879614 3.320876 3.371938 4.203032 18 H 4.744892 4.288518 4.538446 4.631076 5.214077 19 O 4.551621 2.261508 3.322957 1.406909 2.069139 20 O 5.140134 1.406908 2.069138 2.261508 3.322957 21 C 5.482009 2.289415 3.260697 2.289416 3.260698 22 H 5.755491 3.042306 3.950413 3.042305 3.950410 23 H 6.390530 2.950685 3.851274 2.950688 3.851278 11 12 13 14 15 11 H 0.000000 12 H 5.017267 0.000000 13 C 2.190453 3.540880 0.000000 14 H 2.487281 4.203481 1.112801 0.000000 15 H 2.512726 4.208737 1.110276 1.770863 0.000000 16 C 3.540881 2.190453 1.542622 2.183780 2.176607 17 H 4.203520 2.487262 2.183777 2.288676 2.887182 18 H 4.208696 2.512747 2.176608 2.887222 2.272044 19 O 3.533722 4.917889 3.122479 2.331108 4.047768 20 O 4.917777 3.533691 3.653191 3.281686 4.656279 21 C 4.603543 4.603595 3.490824 2.711971 4.378893 22 H 4.568529 4.568628 3.102011 2.268252 3.795329 23 H 5.528149 5.528160 4.566405 3.717763 5.421941 16 17 18 19 20 16 C 0.000000 17 H 1.112802 0.000000 18 H 1.110276 1.770866 0.000000 19 O 3.653349 3.281915 4.656451 0.000000 20 O 3.122417 2.331105 4.047751 2.331547 0.000000 21 C 3.490883 2.712106 4.378993 1.457084 1.457083 22 H 3.102090 2.268412 3.795464 2.084203 2.084203 23 H 4.566448 3.717861 5.422028 2.083628 2.083628 21 22 23 21 C 0.000000 22 H 1.096687 0.000000 23 H 1.098426 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): 1.7664359 0.9391987 0.8992829 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7031993409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000410 0.000000 0.000229 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538225893367E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001113829 -0.000017518 0.000357486 2 6 -0.002596384 -0.000029615 0.001183579 3 6 -0.002596340 0.000029572 0.001183478 4 6 -0.001113673 0.000017569 0.000357339 5 1 -0.000065531 0.000001163 0.000012982 6 1 -0.000065488 -0.000001163 0.000012950 7 6 0.002394524 0.000001936 -0.001166419 8 1 0.000206366 0.000000701 -0.000104817 9 6 0.002394422 -0.000001954 -0.001166329 10 1 0.000206368 -0.000000701 -0.000104818 11 1 -0.000340096 -0.000015015 0.000170729 12 1 -0.000340120 0.000015005 0.000170754 13 6 -0.001599358 0.000008944 0.000607179 14 1 -0.000134558 -0.000018177 -0.000071906 15 1 -0.000022026 0.000004404 0.000089377 16 6 -0.001598885 -0.000008883 0.000606996 17 1 -0.000134507 0.000018269 -0.000071991 18 1 -0.000021899 -0.000004460 0.000089376 19 8 0.002664758 0.000002473 -0.001146993 20 8 0.002665434 -0.000002513 -0.001147567 21 6 0.001132865 -0.000000028 0.000040648 22 1 -0.000034731 -0.000000009 -0.000038297 23 1 0.000112687 0.000000001 0.000136262 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665434 RMS 0.000914372 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 = 0.003669062 at pt 47 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.18434 # 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 -2.087686 -0.730664 -0.664672 2 6 0 -1.491129 -1.420138 0.320125 3 6 0 -1.491003 1.420128 0.320554 4 6 0 -2.087628 0.731006 -0.664446 5 1 0 -2.585538 -1.222912 -1.496428 6 1 0 -2.585454 1.223550 -1.496043 7 6 0 0.947533 -0.672131 -1.220018 8 1 0 0.460213 -1.449495 -1.766771 9 6 0 0.947618 0.672446 -1.219855 10 1 0 0.460394 1.450005 -1.766416 11 1 0 -1.463367 2.508921 0.326070 12 1 0 -1.463580 -2.508934 0.325305 13 6 0 -0.817510 0.771097 1.492582 14 1 0 0.230526 1.143170 1.535747 15 1 0 -1.303148 1.136162 2.421722 16 6 0 -0.817607 -0.771520 1.492365 17 1 0 0.230381 -1.143734 1.535475 18 1 0 -1.303338 -1.136786 2.421378 19 8 0 1.793796 1.165792 -0.210041 20 8 0 1.793642 -1.165830 -0.210320 21 6 0 2.421623 -0.000133 0.397902 22 1 0 2.193285 -0.000247 1.470610 23 1 0 3.486851 -0.000171 0.130054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.439797 2.840266 0.000000 4 C 1.461670 2.439797 1.342042 0.000000 5 H 1.087191 2.129904 3.388967 2.181262 0.000000 6 H 2.181262 3.388967 2.129904 1.087191 2.446462 7 C 3.086161 2.979703 3.563337 3.389640 3.586412 8 H 2.867600 2.857225 4.049557 3.530043 3.066108 9 C 3.389692 3.563416 2.979725 3.086200 4.018963 10 H 3.530137 4.049669 2.857322 2.867702 4.061413 11 H 3.444743 3.929161 1.089157 2.128804 4.302016 12 H 2.128804 1.089157 3.929161 3.444743 2.496268 13 C 2.919311 2.574864 1.499494 2.503513 4.004519 14 H 3.705024 3.318490 2.125338 3.222509 4.766827 15 H 3.691390 3.314622 2.128574 3.209983 4.749911 16 C 2.503512 1.499494 2.574864 2.919309 3.501745 17 H 3.222530 2.125340 3.318521 3.705059 4.138611 18 H 3.209959 2.128572 3.314588 3.691350 4.123185 19 O 4.343861 4.214124 3.337083 3.932045 5.151627 20 O 3.931985 3.337029 4.214012 4.343786 4.564487 21 C 4.690054 4.163183 4.163144 4.690042 5.491387 22 H 4.839386 4.112739 4.112672 4.839361 5.756334 23 H 5.678087 5.180031 5.180017 5.678087 6.404252 6 7 8 9 10 6 H 0.000000 7 C 4.018929 0.000000 8 H 4.061349 1.068043 0.000000 9 C 3.586446 1.344577 2.244842 0.000000 10 H 3.066198 2.244842 2.899501 1.068043 0.000000 11 H 2.496268 4.280410 4.873315 3.402259 3.033258 12 H 4.302016 3.402255 3.033179 4.280487 4.873415 13 C 3.501745 3.543512 4.145719 3.237703 3.565812 14 H 4.138593 3.376930 4.204913 2.886026 3.324345 15 H 4.123205 4.647339 5.228627 4.306049 4.555115 16 C 4.004518 3.237688 3.565732 3.543613 4.145855 17 H 4.766870 2.886080 3.324326 3.377096 4.205101 18 H 4.749862 4.306053 4.555051 4.647440 5.228753 19 O 4.564533 2.261454 3.322887 1.406816 2.069068 20 O 5.151573 1.406816 2.069068 2.261454 3.322887 21 C 5.491380 2.289583 3.260919 2.289584 3.260920 22 H 5.756306 3.040199 3.947721 3.040198 3.947719 23 H 6.404262 2.953364 3.854741 2.953366 3.854744 11 12 13 14 15 11 H 0.000000 12 H 5.017854 0.000000 13 C 2.190414 3.540980 0.000000 14 H 2.489551 4.203929 1.112960 0.000000 15 H 2.510357 4.208019 1.110144 1.771202 0.000000 16 C 3.540980 2.190414 1.542617 2.183232 2.176857 17 H 4.203965 2.489534 2.183229 2.286904 2.887052 18 H 4.207981 2.510376 2.176858 2.887089 2.272949 19 O 3.563778 4.939706 3.142232 2.343523 4.064248 20 O 4.939596 3.563750 3.670105 3.289918 4.670858 21 C 4.625328 4.625381 3.505011 2.720798 4.388728 22 H 4.580065 4.580163 3.108109 2.272459 3.797510 23 H 5.553253 5.553267 4.580269 3.726508 5.430202 16 17 18 19 20 16 C 0.000000 17 H 1.112960 0.000000 18 H 1.110144 1.771205 0.000000 19 O 3.670257 3.290137 4.671024 0.000000 20 O 3.142171 2.343517 4.064229 2.331622 0.000000 21 C 3.505068 2.720926 4.388823 1.457101 1.457101 22 H 3.108185 2.272612 3.797638 2.084185 2.084184 23 H 4.580310 3.726600 5.430283 2.083644 2.083644 21 22 23 21 C 0.000000 22 H 1.096741 0.000000 23 H 1.098387 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): 1.7637703 0.9306575 0.8920938 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1594899637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543608428853E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001114085 -0.000012492 0.000358599 2 6 -0.002232293 -0.000018468 0.000975069 3 6 -0.002232265 0.000018445 0.000974982 4 6 -0.001113954 0.000012529 0.000358475 5 1 -0.000072738 0.000000927 0.000017471 6 1 -0.000072702 -0.000000927 0.000017444 7 6 0.002097138 0.000001161 -0.000959777 8 1 0.000180397 0.000000542 -0.000086231 9 6 0.002097036 -0.000001189 -0.000959685 10 1 0.000180392 -0.000000544 -0.000086227 11 1 -0.000280328 -0.000012546 0.000135725 12 1 -0.000280347 0.000012541 0.000135747 13 6 -0.001466812 0.000007185 0.000529745 14 1 -0.000124043 -0.000014870 -0.000049799 15 1 -0.000036859 0.000003628 0.000073267 16 6 -0.001466399 -0.000007119 0.000529580 17 1 -0.000123998 0.000014949 -0.000049875 18 1 -0.000036748 -0.000003673 0.000073264 19 8 0.002472735 0.000004288 -0.001040697 20 8 0.002473317 -0.000004329 -0.001041178 21 6 0.001074641 -0.000000031 0.000013414 22 1 -0.000024738 -0.000000007 -0.000039068 23 1 0.000102653 0.000000000 0.000119758 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473317 RMS 0.000816714 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 = 0.003409971 at pt 47 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.44202 # 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 -2.094540 -0.730679 -0.662551 2 6 0 -1.503808 -1.420221 0.325580 3 6 0 -1.503681 1.420212 0.326009 4 6 0 -2.094482 0.731021 -0.662325 5 1 0 -2.591145 -1.222876 -1.495104 6 1 0 -2.591060 1.223514 -1.494720 7 6 0 0.959587 -0.672116 -1.225362 8 1 0 0.472357 -1.449420 -1.772302 9 6 0 0.959672 0.672432 -1.225198 10 1 0 0.472537 1.449929 -1.771946 11 1 0 -1.481894 2.509101 0.334918 12 1 0 -1.482108 -2.509115 0.334155 13 6 0 -0.826121 0.771096 1.495580 14 1 0 0.222583 1.142336 1.532683 15 1 0 -1.306549 1.136559 2.427136 16 6 0 -0.826216 -0.771519 1.495362 17 1 0 0.222442 -1.142896 1.532406 18 1 0 -1.306732 -1.137187 2.426793 19 8 0 1.804714 1.165838 -0.214599 20 8 0 1.804562 -1.165877 -0.214881 21 6 0 2.428044 -0.000134 0.397901 22 1 0 2.191670 -0.000247 1.468922 23 1 0 3.495185 -0.000171 0.137963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341952 0.000000 3 C 2.439815 2.840433 0.000000 4 C 1.461699 2.439815 1.341952 0.000000 5 H 1.087207 2.129821 3.388944 2.181263 0.000000 6 H 2.181262 3.388944 2.129821 1.087207 2.446390 7 C 3.106104 3.005561 3.585008 3.407806 3.603304 8 H 2.887403 2.882220 4.067238 3.546129 3.084349 9 C 3.407859 3.585086 3.005583 3.106141 4.034023 10 H 3.546223 4.067348 2.882315 2.887504 4.075130 11 H 3.444772 3.929395 1.089144 2.128692 4.301985 12 H 2.128692 1.089144 3.929395 3.444772 2.496109 13 C 2.919203 2.574885 1.499445 2.503378 4.004426 14 H 3.700851 3.317262 2.124445 3.218079 4.762225 15 H 3.695088 3.315505 2.129332 3.214043 4.754060 16 C 2.503378 1.499445 2.574884 2.919202 3.501654 17 H 3.218099 2.124447 3.317290 3.700884 4.133822 18 H 3.214022 2.129329 3.315474 3.695051 4.127752 19 O 4.359085 4.233889 3.361910 3.948829 5.164226 20 O 3.948773 3.361860 4.233780 4.359011 4.578697 21 C 4.702342 4.181069 4.181030 4.702330 5.501893 22 H 4.842345 4.120693 4.120628 4.842320 5.758089 23 H 5.693812 5.200161 5.200146 5.693811 6.419138 6 7 8 9 10 6 H 0.000000 7 C 4.033988 0.000000 8 H 4.075064 1.068053 0.000000 9 C 3.603336 1.344548 2.244783 0.000000 10 H 3.084436 2.244783 2.899349 1.068053 0.000000 11 H 2.496108 4.302958 4.891764 3.430533 3.062764 12 H 4.301985 3.430530 3.062687 4.303035 4.891864 13 C 3.501654 3.560216 4.158820 3.255982 3.581069 14 H 4.133805 3.382636 4.207435 2.893098 3.328313 15 H 4.127770 4.663413 5.242812 4.323275 4.571175 16 C 4.004425 3.255966 3.580987 3.560314 4.158954 17 H 4.762266 2.893147 3.328289 3.382794 4.207616 18 H 4.754016 4.323277 4.571110 4.663511 5.242936 19 O 4.578740 2.261406 3.322828 1.406718 2.068993 20 O 5.164172 1.406718 2.068993 2.261406 3.322828 21 C 5.501884 2.289740 3.261123 2.289740 3.261124 22 H 5.758061 3.037861 3.944828 3.037860 3.944826 23 H 6.419146 2.956251 3.858358 2.956253 3.858361 11 12 13 14 15 11 H 0.000000 12 H 5.018216 0.000000 13 C 2.190396 3.541047 0.000000 14 H 2.491572 4.204229 1.113093 0.000000 15 H 2.508385 4.207414 1.110032 1.771532 0.000000 16 C 3.541047 2.190396 1.542615 2.182708 2.177082 17 H 4.204262 2.491556 2.182706 2.285232 2.886914 18 H 4.207379 2.508402 2.177083 2.886947 2.273747 19 O 3.592787 4.960808 3.162566 2.357262 4.081615 20 O 4.960699 3.592761 3.687551 3.299164 4.686200 21 C 4.646272 4.646326 3.519841 2.730755 4.399665 22 H 4.591064 4.591161 3.114922 2.277469 3.801057 23 H 5.577325 5.577342 4.594743 3.736374 5.439588 16 17 18 19 20 16 C 0.000000 17 H 1.113093 0.000000 18 H 1.110033 1.771534 0.000000 19 O 3.687697 3.299373 4.686360 0.000000 20 O 3.162506 2.357253 4.081594 2.331715 0.000000 21 C 3.519896 2.730877 4.399755 1.457116 1.457116 22 H 3.114995 2.277616 3.801179 2.084163 2.084163 23 H 4.594781 3.736460 5.439665 2.083644 2.083644 21 22 23 21 C 0.000000 22 H 1.096795 0.000000 23 H 1.098343 1.862956 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614548 0.9220714 0.8847586 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6132268968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548379984115E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.61D-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 -0.001103994 -0.000008249 0.000352032 2 6 -0.001915608 -0.000011804 0.000796164 3 6 -0.001915591 0.000011799 0.000796086 4 6 -0.001103886 0.000008276 0.000351931 5 1 -0.000078326 0.000000720 0.000020768 6 1 -0.000078297 -0.000000721 0.000020746 7 6 0.001833634 0.000000569 -0.000781743 8 1 0.000157007 0.000000398 -0.000069840 9 6 0.001833524 -0.000000608 -0.000781648 10 1 0.000156998 -0.000000400 -0.000069832 11 1 -0.000229779 -0.000009690 0.000106508 12 1 -0.000229794 0.000009687 0.000106527 13 6 -0.001331578 0.000005594 0.000453346 14 1 -0.000112917 -0.000011927 -0.000033128 15 1 -0.000046337 0.000002917 0.000059563 16 6 -0.001331218 -0.000005522 0.000453196 17 1 -0.000112879 0.000011994 -0.000033196 18 1 -0.000046241 -0.000002954 0.000059559 19 8 0.002277117 0.000004675 -0.000929565 20 8 0.002277611 -0.000004716 -0.000929969 21 6 0.001020772 -0.000000031 -0.000011555 22 1 -0.000013936 -0.000000006 -0.000038678 23 1 0.000093720 0.000000000 0.000102727 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277611 RMS 0.000728305 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 = 0.003173347 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.69969 # 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 -2.102152 -0.730690 -0.660198 2 6 0 -1.516091 -1.420279 0.330574 3 6 0 -1.515965 1.420269 0.331003 4 6 0 -2.102094 0.731031 -0.659974 5 1 0 -2.597841 -1.222844 -1.493343 6 1 0 -2.597753 1.223481 -1.492961 7 6 0 0.971474 -0.672105 -1.230243 8 1 0 0.484259 -1.449351 -1.777299 9 6 0 0.971557 0.672420 -1.230078 10 1 0 0.484438 1.449861 -1.776942 11 1 0 -1.499022 2.509206 0.342703 12 1 0 -1.499238 -2.509220 0.341941 13 6 0 -0.834896 0.771098 1.498447 14 1 0 0.214367 1.141560 1.530366 15 1 0 -1.310885 1.136901 2.432039 16 6 0 -0.834989 -0.771520 1.498228 17 1 0 0.214230 -1.142114 1.530084 18 1 0 -1.311061 -1.137532 2.431697 19 8 0 1.816018 1.165889 -0.219164 20 8 0 1.815869 -1.165928 -0.219447 21 6 0 2.434932 -0.000134 0.397733 22 1 0 2.190752 -0.000248 1.467055 23 1 0 3.503870 -0.000171 0.145496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341875 0.000000 3 C 2.439819 2.840548 0.000000 4 C 1.461721 2.439819 1.341875 0.000000 5 H 1.087223 2.129750 3.388914 2.181261 0.000000 6 H 2.181261 3.388914 2.129750 1.087223 2.446325 7 C 3.126590 3.030494 3.605949 3.426487 3.621125 8 H 2.907561 2.906092 4.084183 3.562542 3.103430 9 C 3.426539 3.606025 3.030514 3.126625 4.049931 10 H 3.562635 4.084292 2.906186 2.907659 4.089526 11 H 3.444778 3.929540 1.089131 2.128605 4.301937 12 H 2.128605 1.089131 3.929540 3.444778 2.495989 13 C 2.919084 2.574895 1.499401 2.503232 4.004321 14 H 3.697317 3.316173 2.123723 3.214360 4.758334 15 H 3.698098 3.316238 2.129955 3.217341 4.757445 16 C 2.503233 1.499401 2.574895 2.919083 3.501548 17 H 3.214379 2.123726 3.316199 3.697348 4.129815 18 H 3.217322 2.129953 3.316210 3.698065 4.131467 19 O 4.375338 4.253637 3.386665 3.966738 5.178004 20 O 3.966684 3.386617 4.253530 4.375265 4.594223 21 C 4.715725 4.199036 4.198997 4.715713 5.513619 22 H 4.846419 4.129015 4.128950 4.846395 5.761018 23 H 5.710542 5.220246 5.220230 5.710540 6.435185 6 7 8 9 10 6 H 0.000000 7 C 4.049895 0.000000 8 H 4.089460 1.068064 0.000000 9 C 3.621154 1.344525 2.244733 0.000000 10 H 3.103514 2.244732 2.899212 1.068063 0.000000 11 H 2.495989 4.324147 4.908970 3.457049 3.090182 12 H 4.301937 3.457046 3.090106 4.324223 4.909069 13 C 3.501548 3.576528 4.171459 3.273814 3.595767 14 H 4.129799 3.388739 4.210262 2.900600 3.332608 15 H 4.131483 4.679100 5.256402 4.340091 4.586573 16 C 4.004320 3.273797 3.595684 3.576623 4.171590 17 H 4.758371 2.900643 3.332580 3.388890 4.210436 18 H 4.757405 4.340091 4.586507 4.679195 5.256525 19 O 4.594263 2.261362 3.322777 1.406618 2.068917 20 O 5.177951 1.406617 2.068917 2.261362 3.322777 21 C 5.513608 2.289882 3.261306 2.289883 3.261307 22 H 5.760989 3.035366 3.941808 3.035365 3.941806 23 H 6.435190 2.959254 3.862035 2.959255 3.862037 11 12 13 14 15 11 H 0.000000 12 H 5.018426 0.000000 13 C 2.190394 3.541093 0.000000 14 H 2.493332 4.204401 1.113200 0.000000 15 H 2.506779 4.206921 1.109942 1.771843 0.000000 16 C 3.541093 2.190394 1.542618 2.182214 2.177281 17 H 4.204431 2.493317 2.182211 2.283674 2.886765 18 H 4.206890 2.506794 2.177282 2.886795 2.274433 19 O 3.620729 4.981183 3.183299 2.372073 4.099663 20 O 4.981076 3.620707 3.705372 3.309252 4.702126 21 C 4.666455 4.666510 3.535271 2.741756 4.411620 22 H 4.601734 4.601831 3.122580 2.283381 3.806017 23 H 5.600428 5.600447 4.609797 3.747299 5.450053 16 17 18 19 20 16 C 0.000000 17 H 1.113201 0.000000 18 H 1.109942 1.771846 0.000000 19 O 3.705513 3.309452 4.702279 0.000000 20 O 3.183239 2.372060 4.099641 2.331817 0.000000 21 C 3.535323 2.741871 4.411705 1.457129 1.457129 22 H 3.122650 2.283522 3.806132 2.084139 2.084139 23 H 4.609834 3.747379 5.450125 2.083631 2.083631 21 22 23 21 C 0.000000 22 H 1.096846 0.000000 23 H 1.098296 1.863008 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7595063 0.9134664 0.8772975 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0659850841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552607748307E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001083145 -0.000004861 0.000339064 2 6 -0.001643538 -0.000008015 0.000644626 3 6 -0.001643531 0.000008023 0.000644560 4 6 -0.001083057 0.000004882 0.000338979 5 1 -0.000082199 0.000000549 0.000022997 6 1 -0.000082174 -0.000000550 0.000022978 7 6 0.001600275 0.000000119 -0.000628524 8 1 0.000136084 0.000000272 -0.000055505 9 6 0.001600169 -0.000000167 -0.000628437 10 1 0.000136072 -0.000000276 -0.000055495 11 1 -0.000187842 -0.000006952 0.000082594 12 1 -0.000187853 0.000006951 0.000082610 13 6 -0.001196290 0.000004258 0.000378953 14 1 -0.000101627 -0.000009391 -0.000021391 15 1 -0.000051108 0.000002267 0.000047915 16 6 -0.001195978 -0.000004184 0.000378820 17 1 -0.000101595 0.000009449 -0.000021451 18 1 -0.000051024 -0.000002296 0.000047911 19 8 0.002081940 0.000004211 -0.000817553 20 8 0.002082362 -0.000004253 -0.000817893 21 6 0.000970889 -0.000000031 -0.000034246 22 1 -0.000002863 -0.000000006 -0.000037152 23 1 0.000086033 0.000000000 0.000085640 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082362 RMS 0.000648424 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 = 0.002976163 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.95737 # 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 -2.110528 -0.730697 -0.657639 2 6 0 -1.528006 -1.420319 0.335106 3 6 0 -1.527879 1.420310 0.335535 4 6 0 -2.110468 0.731039 -0.657415 5 1 0 -2.605660 -1.222815 -1.491157 6 1 0 -2.605570 1.223452 -1.490777 7 6 0 0.983176 -0.672097 -1.234638 8 1 0 0.495879 -1.449291 -1.781715 9 6 0 0.983259 0.672411 -1.234473 10 1 0 0.496057 1.449801 -1.781357 11 1 0 -1.514848 2.509262 0.349475 12 1 0 -1.515065 -2.509277 0.348714 13 6 0 -0.843750 0.771100 1.501119 14 1 0 0.205980 1.140845 1.528619 15 1 0 -1.315963 1.137188 2.436432 16 6 0 -0.843841 -0.771522 1.500899 17 1 0 0.205846 -1.141395 1.528332 18 1 0 -1.316132 -1.137822 2.436090 19 8 0 1.827646 1.165941 -0.223664 20 8 0 1.827500 -1.165979 -0.223949 21 6 0 2.442332 -0.000134 0.397376 22 1 0 2.190753 -0.000248 1.465029 23 1 0 3.512920 -0.000171 0.152452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341810 0.000000 3 C 2.439816 2.840629 0.000000 4 C 1.461736 2.439816 1.341810 0.000000 5 H 1.087239 2.129691 3.388882 2.181258 0.000000 6 H 2.181258 3.388882 2.129691 1.087239 2.446267 7 C 3.147597 3.054500 3.626156 3.445666 3.639895 8 H 2.928016 2.928802 4.100360 3.579237 3.123340 9 C 3.445717 3.626231 3.054520 3.147631 4.066707 10 H 3.579329 4.100468 2.928894 2.928112 4.104599 11 H 3.444771 3.929630 1.089119 2.128536 4.301883 12 H 2.128537 1.089119 3.929630 3.444771 2.495898 13 C 2.918964 2.574900 1.499364 2.503087 4.004215 14 H 3.694401 3.315229 2.123163 3.211327 4.755129 15 H 3.700487 3.316832 2.130455 3.219951 4.760136 16 C 2.503087 1.499364 2.574900 2.918964 3.501438 17 H 3.211343 2.123165 3.315253 3.694429 4.126561 18 H 3.219934 2.130453 3.316807 3.700457 4.134414 19 O 4.392583 4.273332 3.411299 3.985728 5.192966 20 O 3.985677 3.411253 4.273228 4.392512 4.611068 21 C 4.730255 4.217154 4.217116 4.730242 5.526638 22 H 4.851834 4.137934 4.137870 4.851809 5.765352 23 H 5.728270 5.240335 5.240319 5.728267 6.452389 6 7 8 9 10 6 H 0.000000 7 C 4.066670 0.000000 8 H 4.104532 1.068075 0.000000 9 C 3.639921 1.344508 2.244690 0.000000 10 H 3.123421 2.244690 2.899092 1.068074 0.000000 11 H 2.495898 4.344029 4.924951 3.481875 3.115549 12 H 4.301883 3.481873 3.115476 4.344104 4.925049 13 C 3.501438 3.592331 4.183508 3.291073 3.609760 14 H 4.126547 3.395052 4.213212 2.908310 3.336996 15 H 4.134429 4.694284 5.269289 4.356372 4.601184 16 C 4.004214 3.291054 3.609677 3.592422 4.183636 17 H 4.755163 2.908347 3.336964 3.395195 4.213378 18 H 4.760100 4.356370 4.601116 4.694376 5.269410 19 O 4.611105 2.261322 3.322735 1.406519 2.068844 20 O 5.192912 1.406519 2.068844 2.261323 3.322735 21 C 5.526626 2.290009 3.261468 2.290009 3.261468 22 H 5.765322 3.032792 3.938740 3.032791 3.938739 23 H 6.452392 2.962280 3.865680 2.962281 3.865682 11 12 13 14 15 11 H 0.000000 12 H 5.018539 0.000000 13 C 2.190402 3.541126 0.000000 14 H 2.494834 4.204469 1.113284 0.000000 15 H 2.505501 4.206532 1.109872 1.772131 0.000000 16 C 3.541126 2.190402 1.542623 2.181752 2.177452 17 H 4.204496 2.494821 2.181750 2.282240 2.886605 18 H 4.206504 2.505515 2.177452 2.886633 2.275009 19 O 3.647639 5.000856 3.204237 2.387662 4.118157 20 O 5.000751 3.647620 3.723401 3.319979 4.718428 21 C 4.686005 4.686060 3.551252 2.753691 4.424481 22 H 4.612330 4.612425 3.131212 2.290297 3.812406 23 H 5.622680 5.622700 4.625401 3.759203 5.461525 16 17 18 19 20 16 C 0.000000 17 H 1.113284 0.000000 18 H 1.109872 1.772133 0.000000 19 O 3.723536 3.320169 4.718575 0.000000 20 O 3.204178 2.387646 4.118133 2.331920 0.000000 21 C 3.551301 2.753799 4.424561 1.457141 1.457141 22 H 3.131279 2.290432 3.812515 2.084113 2.084114 23 H 4.625436 3.759278 5.461592 2.083609 2.083609 21 22 23 21 C 0.000000 22 H 1.096894 0.000000 23 H 1.098246 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): 1.7579441 0.9048685 0.8697315 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5195042526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000475 0.000000 0.000223 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556352224440E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001052059 -0.000002360 0.000321131 2 6 -0.001412410 -0.000005920 0.000517793 3 6 -0.001412410 0.000005938 0.000517737 4 6 -0.001051988 0.000002376 0.000321060 5 1 -0.000084375 0.000000414 0.000024309 6 1 -0.000084354 -0.000000415 0.000024294 7 6 0.001393698 -0.000000224 -0.000496776 8 1 0.000117442 0.000000171 -0.000043033 9 6 0.001393596 0.000000171 -0.000496693 10 1 0.000117428 -0.000000176 -0.000043021 11 1 -0.000153704 -0.000004646 0.000063401 12 1 -0.000153712 0.000004647 0.000063415 13 6 -0.001063482 0.000003217 0.000307536 14 1 -0.000090520 -0.000007281 -0.000013942 15 1 -0.000051943 0.000001703 0.000038023 16 6 -0.001063211 -0.000003139 0.000307419 17 1 -0.000090492 0.000007330 -0.000013995 18 1 -0.000051870 -0.000001726 0.000038019 19 8 0.001890953 0.000003358 -0.000708107 20 8 0.001891313 -0.000003403 -0.000708391 21 6 0.000924489 -0.000000030 -0.000054540 22 1 0.000007986 -0.000000005 -0.000034599 23 1 0.000079626 0.000000000 0.000068960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891313 RMS 0.000576440 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 = 0.002804508 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.21506 # 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 -2.119659 -0.730702 -0.654902 2 6 0 -1.539595 -1.420350 0.339187 3 6 0 -1.539468 1.420341 0.339615 4 6 0 -2.119599 0.731044 -0.654678 5 1 0 -2.614615 -1.222789 -1.488564 6 1 0 -2.614523 1.223426 -1.488185 7 6 0 0.994673 -0.672090 -1.238519 8 1 0 0.507174 -1.449240 -1.785502 9 6 0 0.994755 0.672404 -1.238353 10 1 0 0.507351 1.449748 -1.785144 11 1 0 -1.529517 2.509292 0.355309 12 1 0 -1.529734 -2.509306 0.354549 13 6 0 -0.852592 0.771104 1.503526 14 1 0 0.197528 1.140192 1.527227 15 1 0 -1.321555 1.137422 2.440321 16 6 0 -0.852681 -0.771525 1.503305 17 1 0 0.197397 -1.140738 1.526934 18 1 0 -1.321717 -1.138059 2.439979 19 8 0 1.839539 1.165989 -0.228034 20 8 0 1.839395 -1.166028 -0.228321 21 6 0 2.450294 -0.000134 0.396805 22 1 0 2.191891 -0.000249 1.462871 23 1 0 3.522354 -0.000171 0.158635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341753 0.000000 3 C 2.439809 2.840691 0.000000 4 C 1.461746 2.439809 1.341753 0.000000 5 H 1.087255 2.129641 3.388851 2.181254 0.000000 6 H 2.181254 3.388851 2.129641 1.087255 2.446215 7 C 3.169086 3.077591 3.645634 3.465306 3.659611 8 H 2.948696 2.950323 4.115746 3.596156 3.144045 9 C 3.465356 3.645707 3.077609 3.169119 4.084350 10 H 3.596247 4.115852 2.950413 2.948789 4.120326 11 H 3.444757 3.929687 1.089110 2.128482 4.301829 12 H 2.128482 1.089110 3.929687 3.444757 2.495828 13 C 2.918850 2.574903 1.499331 2.502949 4.004114 14 H 3.692057 3.314424 2.122748 3.208923 4.752559 15 H 3.702332 3.317304 2.130843 3.221962 4.762220 16 C 2.502950 1.499331 2.574903 2.918850 3.501332 17 H 3.208938 2.122750 3.314446 3.692082 4.123999 18 H 3.221946 2.130841 3.317281 3.702305 4.136691 19 O 4.410771 4.292952 3.435784 4.005743 5.209096 20 O 4.005694 3.435741 4.292851 4.410702 4.629215 21 C 4.745976 4.235510 4.235472 4.745963 5.541011 22 H 4.858805 4.147691 4.147628 4.858781 5.771314 23 H 5.746984 5.260497 5.260480 5.746980 6.470737 6 7 8 9 10 6 H 0.000000 7 C 4.084313 0.000000 8 H 4.120259 1.068086 0.000000 9 C 3.659635 1.344494 2.244656 0.000000 10 H 3.144122 2.244656 2.898988 1.068086 0.000000 11 H 2.495828 4.362684 4.939753 3.505120 3.138950 12 H 4.301829 3.505120 3.138879 4.362759 4.939850 13 C 3.501332 3.607493 4.194830 3.307617 3.622893 14 H 4.123986 3.401346 4.216066 2.915960 3.341199 15 H 4.136704 4.708833 5.281349 4.371976 4.614867 16 C 4.004114 3.307598 3.622810 3.607581 4.194954 17 H 4.752590 2.915992 3.341163 3.401481 4.216225 18 H 4.762188 4.371972 4.614799 4.708922 5.281468 19 O 4.629249 2.261286 3.322698 1.406424 2.068776 20 O 5.209043 1.406424 2.068776 2.261286 3.322698 21 C 5.540998 2.290118 3.261608 2.290119 3.261608 22 H 5.771285 3.030215 3.935704 3.030215 3.935704 23 H 6.470739 2.965246 3.869208 2.965246 3.869209 11 12 13 14 15 11 H 0.000000 12 H 5.018598 0.000000 13 C 2.190417 3.541152 0.000000 14 H 2.496098 4.204456 1.113346 0.000000 15 H 2.504505 4.206235 1.109820 1.772388 0.000000 16 C 3.541152 2.190417 1.542629 2.181324 2.177595 17 H 4.204480 2.496086 2.181322 2.280930 2.886435 18 H 4.206209 2.504518 2.177596 2.886460 2.275481 19 O 3.673594 5.019881 3.225183 2.403707 4.136841 20 O 5.019778 3.673577 3.741466 3.331115 4.734885 21 C 4.705087 4.705142 3.567730 2.766434 4.438112 22 H 4.623134 4.623228 3.140942 2.298311 3.820211 23 H 5.644243 5.644266 4.641525 3.771994 5.473907 16 17 18 19 20 16 C 0.000000 17 H 1.113347 0.000000 18 H 1.109820 1.772390 0.000000 19 O 3.741597 3.331296 4.735026 0.000000 20 O 3.225125 2.403688 4.136815 2.332017 0.000000 21 C 3.567777 2.766535 4.438187 1.457151 1.457151 22 H 3.141006 2.298440 3.820314 2.084088 2.084088 23 H 4.641557 3.772064 5.473970 2.083580 2.083580 21 22 23 21 C 0.000000 22 H 1.096936 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): 1.7567899 0.8963035 0.8620826 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9756461381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559667816517E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001012090 -0.000000701 0.000299725 2 6 -0.001217815 -0.000004696 0.000412697 3 6 -0.001217821 0.000004722 0.000412649 4 6 -0.001012034 0.000000714 0.000299665 5 1 -0.000084981 0.000000318 0.000024880 6 1 -0.000084964 -0.000000319 0.000024867 7 6 0.001210846 -0.000000495 -0.000383544 8 1 0.000100880 0.000000099 -0.000032217 9 6 0.001210752 0.000000436 -0.000383470 10 1 0.000100866 -0.000000105 -0.000032206 11 1 -0.000126381 -0.000002901 0.000048273 12 1 -0.000126388 0.000002903 0.000048284 13 6 -0.000935436 0.000002464 0.000239995 14 1 -0.000079845 -0.000005584 -0.000010034 15 1 -0.000049681 0.000001220 0.000029638 16 6 -0.000935201 -0.000002385 0.000239892 17 1 -0.000079821 0.000005627 -0.000010079 18 1 -0.000049618 -0.000001238 0.000029635 19 8 0.001707437 0.000002443 -0.000604027 20 8 0.001707743 -0.000002489 -0.000604266 21 6 0.000880970 -0.000000028 -0.000072270 22 1 0.000018168 -0.000000005 -0.000031212 23 1 0.000074412 0.000000000 0.000053125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707743 RMS 0.000511791 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 = 0.002622509 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.47274 # 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 -2.129527 -0.730705 -0.652021 2 6 0 -1.550912 -1.420374 0.342832 3 6 0 -1.550785 1.420365 0.343260 4 6 0 -2.129466 0.731047 -0.651798 5 1 0 -2.624705 -1.222766 -1.485587 6 1 0 -2.624611 1.223404 -1.485209 7 6 0 1.005938 -0.672085 -1.241852 8 1 0 0.518098 -1.449196 -1.788609 9 6 0 1.006019 0.672399 -1.241685 10 1 0 0.518274 1.449704 -1.788249 11 1 0 -1.543204 2.509307 0.360297 12 1 0 -1.543422 -2.509322 0.359538 13 6 0 -0.861329 0.771108 1.505597 14 1 0 0.189117 1.139601 1.525946 15 1 0 -1.327414 1.137610 2.443712 16 6 0 -0.861415 -0.771528 1.505375 17 1 0 0.188990 -1.140142 1.525648 18 1 0 -1.327569 -1.138249 2.443370 19 8 0 1.851639 1.166032 -0.232212 20 8 0 1.851497 -1.166072 -0.232500 21 6 0 2.458865 -0.000135 0.395999 22 1 0 2.194375 -0.000250 1.460607 23 1 0 3.532197 -0.000171 0.163857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341704 0.000000 3 C 2.439801 2.840740 0.000000 4 C 1.461752 2.439801 1.341704 0.000000 5 H 1.087271 2.129600 3.388824 2.181250 0.000000 6 H 2.181250 3.388824 2.129600 1.087271 2.446170 7 C 3.191000 3.099781 3.664391 3.485356 3.680248 8 H 2.969508 2.970635 4.130318 3.613225 3.165487 9 C 3.485406 3.664463 3.099799 3.191031 4.102840 10 H 3.613315 4.130422 2.970723 2.969599 4.136667 11 H 3.444741 3.929728 1.089101 2.128438 4.301779 12 H 2.128438 1.089101 3.929728 3.444741 2.495773 13 C 2.918746 2.574906 1.499304 2.502824 4.004024 14 H 3.690216 3.313749 2.122460 3.207072 4.750548 15 H 3.703721 3.317670 2.131137 3.223470 4.763793 16 C 2.502824 1.499304 2.574905 2.918746 3.501236 17 H 3.207086 2.122462 3.313768 3.690239 4.122044 18 H 3.223457 2.131135 3.317649 3.703697 4.138406 19 O 4.429846 4.312485 3.460107 4.026719 5.226372 20 O 4.026672 3.460066 4.312387 4.429778 4.648636 21 C 4.762921 4.254200 4.254162 4.762908 5.556787 22 H 4.867534 4.158527 4.158466 4.867510 5.779112 23 H 5.766667 5.280814 5.280797 5.766663 6.490211 6 7 8 9 10 6 H 0.000000 7 C 4.102803 0.000000 8 H 4.136600 1.068097 0.000000 9 C 3.680270 1.344484 2.244629 0.000000 10 H 3.165560 2.244628 2.898900 1.068097 0.000000 11 H 2.495773 4.380213 4.953434 3.526913 3.160491 12 H 4.301779 3.526914 3.160422 4.380287 4.953530 13 C 3.501236 3.621873 4.205277 3.323295 3.634999 14 H 4.122032 3.407361 4.218574 2.923249 3.344906 15 H 4.138418 4.722595 5.292449 4.386739 4.627468 16 C 4.004023 3.323274 3.634917 3.621957 4.205398 17 H 4.750575 2.923275 3.344866 3.407488 4.218726 18 H 4.763765 4.386733 4.627399 4.722680 5.292564 19 O 4.648667 2.261252 3.322668 1.406336 2.068715 20 O 5.226319 1.406336 2.068715 2.261252 3.322667 21 C 5.556772 2.290211 3.261727 2.290212 3.261727 22 H 5.779082 3.027710 3.932779 3.027710 3.932779 23 H 6.490211 2.968074 3.872542 2.968075 3.872543 11 12 13 14 15 11 H 0.000000 12 H 5.018629 0.000000 13 C 2.190434 3.541175 0.000000 14 H 2.497152 4.204383 1.113391 0.000000 15 H 2.503744 4.206014 1.109783 1.772615 0.000000 16 C 3.541175 2.190434 1.542636 2.180930 2.177714 17 H 4.204405 2.497142 2.180928 2.279743 2.886256 18 H 4.205991 2.503755 2.177715 2.886279 2.275859 19 O 3.698704 5.038337 3.245942 2.419875 4.155448 20 O 5.038235 3.698689 3.759397 3.342419 4.751266 21 C 4.723889 4.723944 3.584649 2.779844 4.452358 22 H 4.634442 4.634536 3.151880 2.307507 3.829388 23 H 5.665312 5.665336 4.658133 3.785571 5.487084 16 17 18 19 20 16 C 0.000000 17 H 1.113391 0.000000 18 H 1.109783 1.772616 0.000000 19 O 3.759523 3.342591 4.751401 0.000000 20 O 3.245885 2.419853 4.155420 2.332104 0.000000 21 C 3.584693 2.779938 4.452428 1.457161 1.457161 22 H 3.151941 2.307629 3.829485 2.084063 2.084063 23 H 4.658163 3.785636 5.487142 2.083549 2.083549 21 22 23 21 C 0.000000 22 H 1.096971 0.000000 23 H 1.098149 1.863150 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560683 0.8877970 0.8543728 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4363827518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562603562825E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.95D-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 -0.000965198 0.000000227 0.000276276 2 6 -0.001054879 -0.000003826 0.000326248 3 6 -0.001054888 0.000003857 0.000326205 4 6 -0.000965153 -0.000000215 0.000276226 5 1 -0.000084234 0.000000262 0.000024898 6 1 -0.000084221 -0.000000264 0.000024886 7 6 0.001049018 -0.000000701 -0.000286262 8 1 0.000086195 0.000000058 -0.000022852 9 6 0.001048932 0.000000639 -0.000286196 10 1 0.000086181 -0.000000064 -0.000022841 11 1 -0.000104798 -0.000001704 0.000036525 12 1 -0.000104802 0.000001707 0.000036534 13 6 -0.000814070 0.000001969 0.000177103 14 1 -0.000069775 -0.000004270 -0.000008875 15 1 -0.000045170 0.000000818 0.000022542 16 6 -0.000813866 -0.000001889 0.000177013 17 1 -0.000069755 0.000004307 -0.000008915 18 1 -0.000045116 -0.000000832 0.000022538 19 8 0.001534078 0.000001656 -0.000507434 20 8 0.001534335 -0.000001705 -0.000507634 21 6 0.000839659 -0.000000027 -0.000087242 22 1 0.000027329 -0.000000006 -0.000027258 23 1 0.000070198 0.000000001 0.000038515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534335 RMS 0.000453981 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 = 0.002394148 at pt 47 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.73042 # 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 -2.140105 -0.730707 -0.649029 2 6 0 -1.562013 -1.420395 0.346058 3 6 0 -1.561886 1.420386 0.346485 4 6 0 -2.140044 0.731049 -0.648807 5 1 0 -2.635917 -1.222747 -1.482252 6 1 0 -2.635821 1.223384 -1.481876 7 6 0 1.016938 -0.672082 -1.244597 8 1 0 0.528595 -1.449159 -1.790976 9 6 0 1.017018 0.672395 -1.244429 10 1 0 0.528769 1.449666 -1.790615 11 1 0 -1.556096 2.509316 0.364533 12 1 0 -1.556314 -2.509331 0.363776 13 6 0 -0.869867 0.771112 1.507258 14 1 0 0.180856 1.139066 1.524525 15 1 0 -1.333281 1.137758 2.446609 16 6 0 -0.869951 -0.771531 1.507035 17 1 0 0.180732 -1.139603 1.524222 18 1 0 -1.333431 -1.138398 2.446268 19 8 0 1.863892 1.166069 -0.236141 20 8 0 1.863752 -1.166109 -0.236431 21 6 0 2.468087 -0.000135 0.394940 22 1 0 2.198389 -0.000251 1.458270 23 1 0 3.542474 -0.000171 0.167953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341662 0.000000 3 C 2.439792 2.840781 0.000000 4 C 1.461756 2.439792 1.341662 0.000000 5 H 1.087287 2.129566 3.388801 2.181247 0.000000 6 H 2.181247 3.388801 2.129565 1.087287 2.446130 7 C 3.213263 3.121080 3.682432 3.505749 3.701764 8 H 2.990347 2.989712 4.144049 3.630357 3.187586 9 C 3.505798 3.682502 3.121097 3.213292 4.122142 10 H 3.630445 4.144151 2.989798 2.990434 4.153566 11 H 3.444724 3.929759 1.089095 2.128400 4.301734 12 H 2.128400 1.089095 3.929759 3.444724 2.495728 13 C 2.918653 2.574909 1.499281 2.502712 4.003944 14 H 3.688800 3.313188 2.122279 3.205686 4.749007 15 H 3.704740 3.317948 2.131352 3.224574 4.764954 16 C 2.502713 1.499281 2.574908 2.918653 3.501152 17 H 3.205698 2.122281 3.313205 3.688820 4.120596 18 H 3.224562 2.131351 3.317930 3.704720 4.139668 19 O 4.449745 4.331925 3.484263 4.048585 5.244760 20 O 4.048541 3.484224 4.331829 4.449679 4.669293 21 C 4.781112 4.273316 4.273279 4.781099 5.574000 22 H 4.878197 4.170665 4.170605 4.878173 5.788927 23 H 5.787300 5.301372 5.301354 5.787295 6.510789 6 7 8 9 10 6 H 0.000000 7 C 4.122104 0.000000 8 H 4.153499 1.068109 0.000000 9 C 3.701784 1.344477 2.244607 0.000000 10 H 3.187657 2.244607 2.898826 1.068109 0.000000 11 H 2.495727 4.396715 4.966053 3.547387 3.180280 12 H 4.301734 3.547389 3.180214 4.396787 4.966148 13 C 3.501152 3.635319 4.214694 3.337943 3.645900 14 H 4.120585 3.412818 4.220471 2.929856 3.347786 15 H 4.139678 4.735405 5.302438 4.400482 4.638813 16 C 4.003944 3.337921 3.645818 3.635400 4.214811 17 H 4.749032 2.929877 3.347742 3.412937 4.220615 18 H 4.764929 4.400474 4.638744 4.735486 5.302551 19 O 4.669321 2.261220 3.322642 1.406256 2.068664 20 O 5.244708 1.406256 2.068664 2.261220 3.322642 21 C 5.573985 2.290290 3.261829 2.290290 3.261829 22 H 5.788897 3.025339 3.930031 3.025338 3.930031 23 H 6.510787 2.970706 3.875621 2.970706 3.875621 11 12 13 14 15 11 H 0.000000 12 H 5.018647 0.000000 13 C 2.190453 3.541195 0.000000 14 H 2.498033 4.204271 1.113421 0.000000 15 H 2.503170 4.205852 1.109759 1.772810 0.000000 16 C 3.541195 2.190453 1.542643 2.180569 2.177811 17 H 4.204290 2.498023 2.180568 2.278668 2.886071 18 H 4.205832 2.503179 2.177811 2.886090 2.276156 19 O 3.723095 5.056310 3.266323 2.435833 4.173712 20 O 5.056210 3.723082 3.777029 3.353645 4.767340 21 C 4.742606 4.742661 3.601944 2.793772 4.467051 22 H 4.646541 4.646633 3.164110 2.317946 3.839867 23 H 5.686087 5.686112 4.675186 3.799819 5.500922 16 17 18 19 20 16 C 0.000000 17 H 1.113421 0.000000 18 H 1.109759 1.772811 0.000000 19 O 3.777149 3.353808 4.767469 0.000000 20 O 3.266266 2.435807 4.173682 2.332178 0.000000 21 C 3.601986 2.793860 4.467116 1.457171 1.457171 22 H 3.164169 2.318062 3.839957 2.084039 2.084039 23 H 4.675214 3.799879 5.500975 2.083518 2.083518 21 22 23 21 C 0.000000 22 H 1.096999 0.000000 23 H 1.098103 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): 1.7558066 0.8793750 0.8466246 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9038180668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565203899743E-01 A.U. after 9 cycles NFock= 8 Conv=0.89D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000913646 0.000000565 0.000252084 2 6 -0.000918606 -0.000003012 0.000255417 3 6 -0.000918617 0.000003048 0.000255383 4 6 -0.000913616 -0.000000553 0.000252045 5 1 -0.000082399 0.000000247 0.000024541 6 1 -0.000082394 -0.000000248 0.000024536 7 6 0.000905855 -0.000000863 -0.000202721 8 1 0.000073187 0.000000053 -0.000014736 9 6 0.000905793 0.000000799 -0.000202672 10 1 0.000073177 -0.000000060 -0.000014728 11 1 -0.000087866 -0.000000960 0.000027497 12 1 -0.000087867 0.000000964 0.000027503 13 6 -0.000700874 0.000001689 0.000119452 14 1 -0.000060436 -0.000003291 -0.000009691 15 1 -0.000039200 0.000000491 0.000016530 16 6 -0.000700700 -0.000001608 0.000119374 17 1 -0.000060421 0.000003322 -0.000009722 18 1 -0.000039158 -0.000000502 0.000016526 19 8 0.001372899 0.000001067 -0.000419778 20 8 0.001373107 -0.000001119 -0.000419939 21 6 0.000799865 -0.000000027 -0.000099284 22 1 0.000035212 -0.000000004 -0.000023051 23 1 0.000066705 0.000000001 0.000025433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373107 RMS 0.000402564 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 = 0.002109570 at pt 47 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.98809 # 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 -2.151362 -0.730708 -0.645959 2 6 0 -1.572948 -1.420413 0.348880 3 6 0 -1.572821 1.420405 0.349307 4 6 0 -2.151300 0.731050 -0.645737 5 1 0 -2.648229 -1.222729 -1.478584 6 1 0 -2.648132 1.223366 -1.478209 7 6 0 1.027630 -0.672080 -1.246710 8 1 0 0.538598 -1.449129 -1.792538 9 6 0 1.027709 0.672392 -1.246542 10 1 0 0.538770 1.449635 -1.792176 11 1 0 -1.568369 2.509323 0.368109 12 1 0 -1.568587 -2.509337 0.367352 13 6 0 -0.878111 0.771116 1.508437 14 1 0 0.172848 1.138581 1.522714 15 1 0 -1.338906 1.137872 2.449016 16 6 0 -0.878194 -0.771534 1.508214 17 1 0 0.172727 -1.139114 1.522407 18 1 0 -1.339050 -1.138515 2.448675 19 8 0 1.876250 1.166099 -0.239773 20 8 0 1.876111 -1.166139 -0.240064 21 6 0 2.477991 -0.000135 0.393617 22 1 0 2.204082 -0.000251 1.455891 23 1 0 3.553206 -0.000171 0.170787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341626 0.000000 3 C 2.439785 2.840818 0.000000 4 C 1.461758 2.439785 1.341626 0.000000 5 H 1.087302 2.129538 3.388782 2.181244 0.000000 6 H 2.181244 3.388782 2.129538 1.087302 2.446095 7 C 3.235788 3.141483 3.699745 3.526406 3.724099 8 H 3.011088 3.007510 4.156900 3.647449 3.210247 9 C 3.526454 3.699813 3.141499 3.235816 4.142203 10 H 3.647536 4.157000 3.007594 3.011174 4.170951 11 H 3.444708 3.929786 1.089089 2.128368 4.301696 12 H 2.128368 1.089089 3.929786 3.444708 2.495690 13 C 2.918572 2.574912 1.499261 2.502615 4.003877 14 H 3.687728 3.312724 2.122186 3.204673 4.747847 15 H 3.705475 3.318158 2.131507 3.225366 4.765796 16 C 2.502616 1.499261 2.574912 2.918572 3.501080 17 H 3.204684 2.122187 3.312740 3.687746 4.119555 18 H 3.225356 2.131505 3.318142 3.705457 4.140580 19 O 4.470404 4.351266 3.508244 4.071269 5.264224 20 O 4.071227 3.508207 4.351173 4.470340 4.691139 21 C 4.800558 4.292935 4.292898 4.800544 5.592674 22 H 4.890933 4.184290 4.184231 4.890909 5.800906 23 H 5.808859 5.322242 5.322224 5.808854 6.532447 6 7 8 9 10 6 H 0.000000 7 C 4.142165 0.000000 8 H 4.170885 1.068122 0.000000 9 C 3.724118 1.344472 2.244591 0.000000 10 H 3.210315 2.244591 2.898764 1.068122 0.000000 11 H 2.495690 4.412275 4.977654 3.566656 3.198407 12 H 4.301696 3.566659 3.198343 4.412347 4.977748 13 C 3.501080 3.647671 4.222912 3.351389 3.655406 14 H 4.119546 3.417434 4.221482 2.935455 3.349500 15 H 4.140589 4.747085 5.311156 4.413014 4.648718 16 C 4.003877 3.351367 3.655324 3.647748 4.223026 17 H 4.747869 2.935471 3.349453 3.417547 4.221620 18 H 4.765774 4.413005 4.648648 4.747164 5.311266 19 O 4.691166 2.261190 3.322621 1.406184 2.068623 20 O 5.264173 1.406184 2.068623 2.261190 3.322621 21 C 5.592658 2.290356 3.261917 2.290356 3.261917 22 H 5.800876 3.023152 3.927515 3.023152 3.927515 23 H 6.532444 2.973095 3.878400 2.973096 3.878400 11 12 13 14 15 11 H 0.000000 12 H 5.018660 0.000000 13 C 2.190472 3.541215 0.000000 14 H 2.498776 4.204137 1.113441 0.000000 15 H 2.502739 4.205736 1.109744 1.772975 0.000000 16 C 3.541215 2.190472 1.542650 2.180239 2.177889 17 H 4.204154 2.498768 2.180237 2.277695 2.885881 18 H 4.205717 2.502747 2.177889 2.885898 2.276387 19 O 3.746887 5.073887 3.286146 2.451263 4.191373 20 O 5.073789 3.746876 3.794200 3.364554 4.782882 21 C 4.761413 4.761468 3.619541 2.808063 4.482012 22 H 4.659679 4.659770 3.177685 2.329659 3.851543 23 H 5.706752 5.706778 4.692629 3.814614 5.515273 16 17 18 19 20 16 C 0.000000 17 H 1.113441 0.000000 18 H 1.109744 1.772976 0.000000 19 O 3.794316 3.364710 4.783006 0.000000 20 O 3.286089 2.451234 4.191341 2.332238 0.000000 21 C 3.619580 2.808145 4.482073 1.457181 1.457181 22 H 3.177741 2.329771 3.851629 2.084016 2.084016 23 H 4.692655 3.814669 5.515321 2.083489 2.083489 21 22 23 21 C 0.000000 22 H 1.097020 0.000000 23 H 1.098062 1.863231 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560343 0.8710646 0.8388624 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3802272014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567509326876E-01 A.U. after 9 cycles NFock= 8 Conv=0.88D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000859752 0.000000456 0.000228301 2 6 -0.000804210 -0.000002111 0.000197396 3 6 -0.000804229 0.000002150 0.000197372 4 6 -0.000859728 -0.000000444 0.000228269 5 1 -0.000079774 0.000000275 0.000023992 6 1 -0.000079762 -0.000000276 0.000023983 7 6 0.000779385 -0.000000977 -0.000131089 8 1 0.000061704 0.000000085 -0.000007707 9 6 0.000779321 0.000000911 -0.000131042 10 1 0.000061693 -0.000000092 -0.000007698 11 1 -0.000074564 -0.000000554 0.000020587 12 1 -0.000074566 0.000000557 0.000020593 13 6 -0.000596883 0.000001589 0.000067424 14 1 -0.000051926 -0.000002586 -0.000011771 15 1 -0.000032459 0.000000223 0.000011403 16 6 -0.000596738 -0.000001508 0.000067360 17 1 -0.000051911 0.000002616 -0.000011799 18 1 -0.000032420 -0.000000231 0.000011400 19 8 0.001225184 0.000000652 -0.000341835 20 8 0.001225355 -0.000000707 -0.000341969 21 6 0.000760999 -0.000000024 -0.000108335 22 1 0.000041661 -0.000000005 -0.000018927 23 1 0.000063619 0.000000001 0.000014092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225355 RMS 0.000357118 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 = 0.001811778 at pt 47 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 8.24576 # 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 -2.163262 -0.730708 -0.642840 2 6 0 -1.583754 -1.420429 0.351309 3 6 0 -1.583628 1.420422 0.351735 4 6 0 -2.163201 0.731050 -0.642619 5 1 0 -2.661618 -1.222714 -1.474605 6 1 0 -2.661520 1.223351 -1.474231 7 6 0 1.037961 -0.672078 -1.248144 8 1 0 0.548031 -1.449104 -1.793226 9 6 0 1.038040 0.672389 -1.247976 10 1 0 0.548201 1.449609 -1.792863 11 1 0 -1.580171 2.509329 0.371101 12 1 0 -1.580390 -2.509342 0.370345 13 6 0 -0.885971 0.771120 1.509066 14 1 0 0.165195 1.138141 1.520285 15 1 0 -1.344055 1.137961 2.450926 16 6 0 -0.886052 -0.771537 1.508841 17 1 0 0.165077 -1.138669 1.519974 18 1 0 -1.344192 -1.138605 2.450585 19 8 0 1.888664 1.166122 -0.243066 20 8 0 1.888527 -1.166163 -0.243359 21 6 0 2.488591 -0.000135 0.392024 22 1 0 2.211551 -0.000252 1.453502 23 1 0 3.564401 -0.000171 0.172264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341595 0.000000 3 C 2.439778 2.840851 0.000000 4 C 1.461758 2.439778 1.341595 0.000000 5 H 1.087318 2.129517 3.388768 2.181242 0.000000 6 H 2.181242 3.388768 2.129517 1.087318 2.446065 7 C 3.258476 3.160960 3.716302 3.547234 3.747182 8 H 3.031599 3.023964 4.168813 3.664389 3.233360 9 C 3.547281 3.716369 3.160976 3.258502 4.162961 10 H 3.664474 4.168912 3.024045 3.031681 4.188739 11 H 3.444693 3.929810 1.089084 2.128339 4.301662 12 H 2.128339 1.089084 3.929810 3.444693 2.495657 13 C 2.918503 2.574915 1.499244 2.502532 4.003821 14 H 3.686925 3.312342 2.122162 3.203951 4.746986 15 H 3.705997 3.318314 2.131615 3.225926 4.766398 16 C 2.502532 1.499244 2.574915 2.918503 3.501021 17 H 3.203960 2.122163 3.312355 3.686941 4.118831 18 H 3.225917 2.131614 3.318301 3.705981 4.141232 19 O 4.491758 4.370494 3.532035 4.094696 5.284722 20 O 4.094655 3.531999 4.370402 4.491695 4.714126 21 C 4.821247 4.313106 4.313070 4.821233 5.612812 22 H 4.905834 4.199532 4.199475 4.905810 5.815152 23 H 5.831312 5.343472 5.343454 5.831307 6.555158 6 7 8 9 10 6 H 0.000000 7 C 4.162923 0.000000 8 H 4.188674 1.068136 0.000000 9 C 3.747198 1.344467 2.244580 0.000000 10 H 3.233424 2.244580 2.898712 1.068136 0.000000 11 H 2.495657 4.426954 4.988260 3.584799 3.214921 12 H 4.301662 3.584803 3.214859 4.427025 4.988353 13 C 3.501021 3.658763 4.229762 3.363457 3.663323 14 H 4.118823 3.420938 4.221345 2.939736 3.349725 15 H 4.141240 4.757454 5.318432 4.424139 4.656985 16 C 4.003821 3.363434 3.663242 3.658837 4.229873 17 H 4.747004 2.939747 3.349674 3.421044 4.221475 18 H 4.766379 4.424128 4.656915 4.757529 5.318539 19 O 4.714151 2.261162 3.322604 1.406121 2.068593 20 O 5.284671 1.406121 2.068593 2.261163 3.322604 21 C 5.612795 2.290412 3.261994 2.290412 3.261994 22 H 5.815122 3.021184 3.925266 3.021184 3.925266 23 H 6.555154 2.975217 3.880857 2.975217 3.880856 11 12 13 14 15 11 H 0.000000 12 H 5.018671 0.000000 13 C 2.190490 3.541233 0.000000 14 H 2.499416 4.203994 1.113455 0.000000 15 H 2.502414 4.205650 1.109736 1.773113 0.000000 16 C 3.541233 2.190490 1.542657 2.179936 2.177951 17 H 4.204009 2.499409 2.179935 2.276810 2.885688 18 H 4.205634 2.502421 2.177952 2.885703 2.276565 19 O 3.770176 5.091134 3.305238 2.465874 4.208190 20 O 5.091038 3.770166 3.810761 3.374927 4.797681 21 C 4.780447 4.780502 3.637347 2.822555 4.497056 22 H 4.674050 4.674139 3.192608 2.342642 3.864287 23 H 5.727456 5.727482 4.710387 3.829819 5.529971 16 17 18 19 20 16 C 0.000000 17 H 1.113455 0.000000 18 H 1.109736 1.773114 0.000000 19 O 3.810873 3.375074 4.797800 0.000000 20 O 3.305181 2.465842 4.208155 2.332285 0.000000 21 C 3.637383 2.822631 4.497112 1.457192 1.457192 22 H 3.192661 2.342748 3.864367 2.083993 2.083993 23 H 4.710411 3.829870 5.530015 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): 1.7567819 0.8628954 0.8311129 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8680826763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569556880411E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000805466 0.000000017 0.000205803 2 6 -0.000707568 -0.000001043 0.000149796 3 6 -0.000707589 0.000001084 0.000149772 4 6 -0.000805435 -0.000000006 0.000205769 5 1 -0.000076589 0.000000342 0.000023386 6 1 -0.000076579 -0.000000344 0.000023376 7 6 0.000667948 -0.000001063 -0.000069847 8 1 0.000051606 0.000000160 -0.000001615 9 6 0.000667884 0.000000994 -0.000069796 10 1 0.000051595 -0.000000167 -0.000001607 11 1 -0.000064019 -0.000000372 0.000015285 12 1 -0.000064021 0.000000375 0.000015292 13 6 -0.000502708 0.000001643 0.000021215 14 1 -0.000044317 -0.000002106 -0.000014532 15 1 -0.000025492 -0.000000005 0.000006981 16 6 -0.000502573 -0.000001561 0.000021157 17 1 -0.000044304 0.000002136 -0.000014562 18 1 -0.000025453 -0.000000003 0.000006978 19 8 0.001091546 0.000000325 -0.000273855 20 8 0.001091700 -0.000000379 -0.000273970 21 6 0.000722571 -0.000000023 -0.000114423 22 1 0.000046639 -0.000000004 -0.000015195 23 1 0.000060623 0.000000001 0.000004595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091700 RMS 0.000317230 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 = 0.001613428 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.50342 # 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 -2.175766 -0.730708 -0.639697 2 6 0 -1.594450 -1.420444 0.353350 3 6 0 -1.594324 1.420437 0.353776 4 6 0 -2.175704 0.731050 -0.639476 5 1 0 -2.676053 -1.222700 -1.470330 6 1 0 -2.675953 1.223337 -1.469958 7 6 0 1.047876 -0.672077 -1.248852 8 1 0 0.556812 -1.449082 -1.792972 9 6 0 1.047953 0.672387 -1.248683 10 1 0 0.556981 1.449586 -1.792608 11 1 0 -1.591614 2.509334 0.373568 12 1 0 -1.591834 -2.509347 0.372813 13 6 0 -0.893359 0.771124 1.509081 14 1 0 0.157990 1.137739 1.517040 15 1 0 -1.348518 1.138029 2.452330 16 6 0 -0.893438 -0.771539 1.508855 17 1 0 0.157876 -1.138262 1.516723 18 1 0 -1.348649 -1.138674 2.451989 19 8 0 1.901091 1.166138 -0.245992 20 8 0 1.900955 -1.166180 -0.246286 21 6 0 2.499880 -0.000136 0.390168 22 1 0 2.220838 -0.000253 1.451131 23 1 0 3.576051 -0.000171 0.172336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341569 0.000000 3 C 2.439772 2.840881 0.000000 4 C 1.461758 2.439772 1.341569 0.000000 5 H 1.087334 2.129501 3.388757 2.181240 0.000000 6 H 2.181240 3.388757 2.129501 1.087334 2.446037 7 C 3.281216 3.179464 3.732057 3.568133 3.770926 8 H 3.051736 3.038988 4.179720 3.681057 3.256802 9 C 3.568180 3.732123 3.179478 3.281241 4.184340 10 H 3.681140 4.179816 3.039067 3.051815 4.206838 11 H 3.444679 3.929831 1.089081 2.128312 4.301633 12 H 2.128312 1.089081 3.929831 3.444679 2.495630 13 C 2.918443 2.574919 1.499229 2.502461 4.003776 14 H 3.686330 3.312027 2.122193 3.203449 4.746351 15 H 3.706365 3.318430 2.131690 3.226318 4.766828 16 C 2.502461 1.499229 2.574919 2.918443 3.500973 17 H 3.203457 2.122194 3.312037 3.686342 4.118345 18 H 3.226311 2.131689 3.318419 3.706352 4.141696 19 O 4.513734 4.389581 3.555603 4.118785 5.306203 20 O 4.118746 3.555569 4.389492 4.513672 4.738194 21 C 4.843143 4.333840 4.333805 4.843128 5.634395 22 H 4.922931 4.216454 4.216398 4.922908 5.831711 23 H 5.854612 5.365074 5.365056 5.854606 6.578885 6 7 8 9 10 6 H 0.000000 7 C 4.184302 0.000000 8 H 4.206772 1.068152 0.000000 9 C 3.770940 1.344464 2.244572 0.000000 10 H 3.256863 2.244572 2.898669 1.068151 0.000000 11 H 2.495630 4.440781 4.997869 3.601859 3.229837 12 H 4.301633 3.601864 3.229778 4.440851 4.997960 13 C 3.500972 3.668435 4.235076 3.373974 3.669462 14 H 4.118339 3.423082 4.219820 2.942415 3.348165 15 H 4.141703 4.766333 5.324098 4.433665 4.663420 16 C 4.003776 3.373950 3.669381 3.668506 4.235183 17 H 4.746367 2.942420 3.348111 3.423180 4.219943 18 H 4.766812 4.433652 4.663350 4.766405 5.324201 19 O 4.738216 2.261137 3.322591 1.406066 2.068573 20 O 5.306152 1.406066 2.068573 2.261137 3.322591 21 C 5.634377 2.290461 3.262064 2.290461 3.262064 22 H 5.831680 3.019453 3.923302 3.019453 3.923302 23 H 6.578879 2.977063 3.882987 2.977063 3.882986 11 12 13 14 15 11 H 0.000000 12 H 5.018682 0.000000 13 C 2.190508 3.541251 0.000000 14 H 2.499983 4.203853 1.113466 0.000000 15 H 2.502164 4.205585 1.109733 1.773227 0.000000 16 C 3.541251 2.190508 1.542663 2.179659 2.178002 17 H 4.203865 2.499978 2.179658 2.276001 2.885495 18 H 4.205572 2.502170 2.178002 2.885507 2.276703 19 O 3.793022 5.108095 3.323442 2.479412 4.223941 20 O 5.108000 3.793014 3.826572 3.384566 4.811546 21 C 4.799796 4.799851 3.655254 2.837084 4.511995 22 H 4.689772 4.689860 3.208832 2.356843 3.877935 23 H 5.748293 5.748321 4.728363 3.845284 5.544839 16 17 18 19 20 16 C 0.000000 17 H 1.113466 0.000000 18 H 1.109733 1.773228 0.000000 19 O 3.826679 3.384704 4.811659 0.000000 20 O 3.323386 2.479376 4.223904 2.332318 0.000000 21 C 3.655288 2.837154 4.512045 1.457204 1.457204 22 H 3.208882 2.356943 3.878009 2.083971 2.083971 23 H 4.728385 3.845328 5.544878 2.083451 2.083451 21 22 23 21 C 0.000000 22 H 1.097045 0.000000 23 H 1.097995 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): 1.7580786 0.8548991 0.8234058 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3700265915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571380376020E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.88D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000752378 -0.000000679 0.000185272 2 6 -0.000625154 0.000000216 0.000110570 3 6 -0.000625168 -0.000000174 0.000110542 4 6 -0.000752354 0.000000688 0.000185242 5 1 -0.000073076 0.000000455 0.000022849 6 1 -0.000073070 -0.000000456 0.000022840 7 6 0.000570187 -0.000001111 -0.000017788 8 1 0.000042790 0.000000281 0.000003651 9 6 0.000570136 0.000001041 -0.000017749 10 1 0.000042781 -0.000000288 0.000003659 11 1 -0.000055514 -0.000000333 0.000011181 12 1 -0.000055516 0.000000337 0.000011186 13 6 -0.000418560 0.000001840 -0.000019169 14 1 -0.000037668 -0.000001809 -0.000017509 15 1 -0.000018702 -0.000000209 0.000003093 16 6 -0.000418432 -0.000001759 -0.000019226 17 1 -0.000037658 0.000001837 -0.000017535 18 1 -0.000018667 0.000000204 0.000003088 19 8 0.000971988 -0.000000015 -0.000215609 20 8 0.000972119 -0.000000041 -0.000215708 21 6 0.000684261 -0.000000021 -0.000117715 22 1 0.000050201 -0.000000005 -0.000012099 23 1 0.000057455 0.000000002 -0.000003066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972119 RMS 0.000282471 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 = 0.001687595 at pt 96 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.76108 # 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 -2.188829 -0.730707 -0.636548 2 6 0 -1.605035 -1.420456 0.355006 3 6 0 -1.604909 1.420450 0.355431 4 6 0 -2.188767 0.731050 -0.636327 5 1 0 -2.691494 -1.222688 -1.465771 6 1 0 -2.691393 1.223324 -1.465400 7 6 0 1.057313 -0.672076 -1.248794 8 1 0 0.564862 -1.449064 -1.791717 9 6 0 1.057390 0.672385 -1.248624 10 1 0 0.565030 1.449566 -1.791351 11 1 0 -1.602766 2.509340 0.375552 12 1 0 -1.602986 -2.509352 0.374798 13 6 0 -0.900194 0.771127 1.508430 14 1 0 0.151318 1.137370 1.512823 15 1 0 -1.352122 1.138081 2.453212 16 6 0 -0.900270 -0.771541 1.508204 17 1 0 0.151207 -1.137888 1.512501 18 1 0 -1.352247 -1.138729 2.452871 19 8 0 1.913484 1.166149 -0.248528 20 8 0 1.913351 -1.166192 -0.248823 21 6 0 2.511824 -0.000136 0.388066 22 1 0 2.231916 -0.000254 1.448807 23 1 0 3.588126 -0.000170 0.171007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341547 0.000000 3 C 2.439767 2.840907 0.000000 4 C 1.461758 2.439767 1.341547 0.000000 5 H 1.087349 2.129492 3.388750 2.181239 0.000000 6 H 2.181239 3.388750 2.129491 1.087349 2.446012 7 C 3.303895 3.196927 3.746950 3.588999 3.795235 8 H 3.071363 3.052489 4.189543 3.697337 3.280449 9 C 3.589045 3.747014 3.196941 3.303919 4.206255 10 H 3.697418 4.189637 3.052566 3.071439 4.225150 11 H 3.444666 3.929851 1.089077 2.128288 4.301608 12 H 2.128288 1.089077 3.929851 3.444665 2.495606 13 C 2.918393 2.574923 1.499216 2.502401 4.003739 14 H 3.685892 3.311766 2.122269 3.203114 4.745891 15 H 3.706624 3.318516 2.131740 3.226593 4.767135 16 C 2.502401 1.499216 2.574923 2.918393 3.500935 17 H 3.203120 2.122269 3.311774 3.685902 4.118040 18 H 3.226587 2.131740 3.318507 3.706614 4.142028 19 O 4.536254 4.408487 3.578900 4.143448 5.328607 20 O 4.143411 3.578868 4.408400 4.536194 4.763271 21 C 4.866180 4.355104 4.355069 4.866166 5.657373 22 H 4.942192 4.235041 4.234986 4.942169 5.850563 23 H 5.878693 5.387020 5.387002 5.878687 6.603576 6 7 8 9 10 6 H 0.000000 7 C 4.206217 0.000000 8 H 4.225085 1.068168 0.000000 9 C 3.795247 1.344461 2.244566 0.000000 10 H 3.280506 2.244566 2.898630 1.068168 0.000000 11 H 2.495606 4.453754 5.006459 3.617842 3.243135 12 H 4.301608 3.617848 3.243080 4.453824 5.006549 13 C 3.500935 3.676541 4.238704 3.382785 3.673652 14 H 4.118034 3.423660 4.216710 2.943257 3.344576 15 H 4.142032 4.773562 5.327999 4.441420 4.667849 16 C 4.003739 3.382760 3.673572 3.676609 4.238807 17 H 4.745903 2.943257 3.344518 3.423750 4.216825 18 H 4.767123 4.441404 4.667778 4.773630 5.328100 19 O 4.763291 2.261114 3.322583 1.406020 2.068565 20 O 5.328556 1.406020 2.068565 2.261114 3.322583 21 C 5.657355 2.290506 3.262132 2.290506 3.262132 22 H 5.850532 3.017961 3.921622 3.017961 3.921622 23 H 6.603569 2.978641 3.884804 2.978642 3.884803 11 12 13 14 15 11 H 0.000000 12 H 5.018692 0.000000 13 C 2.190526 3.541268 0.000000 14 H 2.500499 4.203720 1.113477 0.000000 15 H 2.501968 4.205533 1.109733 1.773321 0.000000 16 C 3.541268 2.190526 1.542669 2.179404 2.178043 17 H 4.203730 2.500495 2.179403 2.275258 2.885303 18 H 4.205523 2.501973 2.178043 2.885312 2.276810 19 O 3.815449 5.124784 3.340618 2.491669 4.238440 20 O 5.124691 3.815443 3.841508 3.393310 4.824312 21 C 4.819490 4.819544 3.673137 2.851489 4.526638 22 H 4.706881 4.706967 3.226252 2.372167 3.892297 23 H 5.769301 5.769329 4.746432 3.860844 5.559688 16 17 18 19 20 16 C 0.000000 17 H 1.113478 0.000000 18 H 1.109733 1.773322 0.000000 19 O 3.841610 3.393439 4.824419 0.000000 20 O 3.340562 2.491629 4.238400 2.332341 0.000000 21 C 3.673168 2.851552 4.526683 1.457218 1.457218 22 H 3.226299 2.372260 3.892364 2.083949 2.083949 23 H 4.746452 3.860883 5.559721 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): 1.7599494 0.8471089 0.8157734 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8887726936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573010464507E-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=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000701550 -0.000001575 0.000167126 2 6 -0.000554281 0.000001682 0.000078152 3 6 -0.000554293 -0.000001640 0.000078126 4 6 -0.000701528 0.000001583 0.000167099 5 1 -0.000069381 0.000000611 0.000022462 6 1 -0.000069375 -0.000000612 0.000022454 7 6 0.000485005 -0.000001134 0.000026011 8 1 0.000035189 0.000000450 0.000008170 9 6 0.000484959 0.000001063 0.000026045 10 1 0.000035181 -0.000000459 0.000008177 11 1 -0.000048519 -0.000000387 0.000007967 12 1 -0.000048521 0.000000390 0.000007973 13 6 -0.000344331 0.000002168 -0.000053872 14 1 -0.000032003 -0.000001647 -0.000020377 15 1 -0.000012358 -0.000000412 -0.000000388 16 6 -0.000344215 -0.000002089 -0.000053926 17 1 -0.000031996 0.000001674 -0.000020401 18 1 -0.000012325 0.000000408 -0.000000394 19 8 0.000865911 -0.000000457 -0.000166494 20 8 0.000866019 0.000000402 -0.000166579 21 6 0.000645996 -0.000000018 -0.000118549 22 1 0.000052474 -0.000000005 -0.000009795 23 1 0.000053945 0.000000002 -0.000008988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866019 RMS 0.000252387 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 = 0.002206410 at pt 13 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.01872 # 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 -2.202398 -0.730707 -0.633406 2 6 0 -1.615492 -1.420467 0.356276 3 6 0 -1.615366 1.420462 0.356701 4 6 0 -2.202335 0.731050 -0.633186 5 1 0 -2.707893 -1.222677 -1.460935 6 1 0 -2.707790 1.223313 -1.460565 7 6 0 1.066219 -0.672075 -1.247944 8 1 0 0.572115 -1.449047 -1.789422 9 6 0 1.066295 0.672383 -1.247774 10 1 0 0.572280 1.449548 -1.789055 11 1 0 -1.613658 2.509345 0.377082 12 1 0 -1.613878 -2.509356 0.376329 13 6 0 -0.906407 0.771131 1.507076 14 1 0 0.145248 1.137030 1.507526 15 1 0 -1.354737 1.138122 2.453559 16 6 0 -0.906481 -0.771543 1.506849 17 1 0 0.145140 -1.137542 1.507199 18 1 0 -1.354855 -1.138771 2.453219 19 8 0 1.925799 1.166156 -0.250664 20 8 0 1.925667 -1.166199 -0.250960 21 6 0 2.524363 -0.000136 0.385740 22 1 0 2.244698 -0.000255 1.446550 23 1 0 3.600572 -0.000170 0.168328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341528 0.000000 3 C 2.439764 2.840930 0.000000 4 C 1.461757 2.439764 1.341528 0.000000 5 H 1.087365 2.129487 3.388746 2.181239 0.000000 6 H 2.181239 3.388746 2.129487 1.087365 2.445990 7 C 3.326403 3.213283 3.760917 3.609728 3.820006 8 H 3.090357 3.064385 4.198214 3.713123 3.304179 9 C 3.609773 3.760981 3.213296 3.326425 4.228615 10 H 3.713203 4.198306 3.064459 3.090431 4.243581 11 H 3.444653 3.929868 1.089075 2.128266 4.301586 12 H 2.128266 1.089075 3.929868 3.444653 2.495586 13 C 2.918351 2.574926 1.499206 2.502351 4.003712 14 H 3.685577 3.311552 2.122379 3.202907 4.745565 15 H 3.706805 3.318580 2.131773 3.226782 4.767354 16 C 2.502351 1.499206 2.574926 2.918351 3.500906 17 H 3.202912 2.122380 3.311558 3.685584 4.117871 18 H 3.226778 2.131773 3.318573 3.706798 4.142263 19 O 4.559231 4.427159 3.601862 4.168589 5.351857 20 O 4.168554 3.601832 4.427074 4.559172 4.789269 21 C 4.890262 4.376826 4.376791 4.890248 5.681665 22 H 4.963511 4.255205 4.255151 4.963489 5.871621 23 H 5.903468 5.409242 5.409223 5.903460 6.629159 6 7 8 9 10 6 H 0.000000 7 C 4.228575 0.000000 8 H 4.243516 1.068187 0.000000 9 C 3.820016 1.344458 2.244563 0.000000 10 H 3.304232 2.244563 2.898595 1.068187 0.000000 11 H 2.495586 4.465857 5.014001 3.632730 3.254787 12 H 4.301586 3.632738 3.254734 4.465926 5.014090 13 C 3.500906 3.682966 4.240533 3.389765 3.675765 14 H 4.117868 3.422523 4.211874 2.942091 3.338782 15 H 4.142267 4.779014 5.330018 4.447266 4.670134 16 C 4.003712 3.389738 3.675685 3.683030 4.240632 17 H 4.745574 2.942085 3.338721 3.422606 4.211980 18 H 4.767345 4.447248 4.670063 4.779078 5.330115 19 O 4.789287 2.261092 3.322578 1.405982 2.068567 20 O 5.351806 1.405982 2.068567 2.261092 3.322578 21 C 5.681646 2.290548 3.262200 2.290548 3.262200 22 H 5.871591 3.016696 3.920210 3.016696 3.920210 23 H 6.629150 2.979972 3.886333 2.979972 3.886333 11 12 13 14 15 11 H 0.000000 12 H 5.018701 0.000000 13 C 2.190543 3.541285 0.000000 14 H 2.500980 4.203601 1.113491 0.000000 15 H 2.501809 4.205489 1.109735 1.773397 0.000000 16 C 3.541285 2.190543 1.542674 2.179171 2.178076 17 H 4.203608 2.500977 2.179171 2.274572 2.885113 18 H 4.205481 2.501812 2.178076 2.885120 2.276893 19 O 3.837443 5.141188 3.356648 2.502487 4.251532 20 O 5.141097 3.837439 3.855462 3.401034 4.835842 21 C 4.839503 4.839557 3.690858 2.865613 4.540807 22 H 4.725332 4.725417 3.244714 2.388478 3.907161 23 H 5.790461 5.790490 4.764454 3.876331 5.574324 16 17 18 19 20 16 C 0.000000 17 H 1.113491 0.000000 18 H 1.109735 1.773398 0.000000 19 O 3.855559 3.401155 4.835945 0.000000 20 O 3.356592 2.502443 4.251489 2.332355 0.000000 21 C 3.690887 2.865670 4.540847 1.457233 1.457233 22 H 3.244758 2.388565 3.907222 2.083926 2.083926 23 H 4.764471 3.876365 5.574352 2.083443 2.083443 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): 1.7624113 0.8395571 0.8082492 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4269184860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574474558083E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000653553 -0.000002643 0.000151550 2 6 -0.000492927 0.000003356 0.000051354 3 6 -0.000492935 -0.000003313 0.000051328 4 6 -0.000653533 0.000002649 0.000151523 5 1 -0.000065601 0.000000809 0.000022271 6 1 -0.000065596 -0.000000810 0.000022263 7 6 0.000411442 -0.000001137 0.000062269 8 1 0.000028737 0.000000668 0.000011997 9 6 0.000411403 0.000001067 0.000062300 10 1 0.000028731 -0.000000676 0.000012003 11 1 -0.000042658 -0.000000499 0.000005425 12 1 -0.000042659 0.000000503 0.000005430 13 6 -0.000279690 0.000002616 -0.000083119 14 1 -0.000027316 -0.000001586 -0.000022922 15 1 -0.000006620 -0.000000624 -0.000003555 16 6 -0.000279582 -0.000002539 -0.000083169 17 1 -0.000027312 0.000001612 -0.000022944 18 1 -0.000006590 0.000000620 -0.000003563 19 8 0.000772335 -0.000001057 -0.000125683 20 8 0.000772426 0.000001002 -0.000125754 21 6 0.000607836 -0.000000018 -0.000117332 22 1 0.000053631 -0.000000004 -0.000008327 23 1 0.000050031 0.000000002 -0.000013345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772426 RMS 0.000226488 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 = 0.003038058 at pt 13 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.27637 # 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 -2.216414 -0.730707 -0.630278 2 6 0 -1.625792 -1.420477 0.357164 3 6 0 -1.625667 1.420473 0.357588 4 6 0 -2.216351 0.731050 -0.630059 5 1 0 -2.725182 -1.222667 -1.455825 6 1 0 -2.725077 1.223302 -1.455457 7 6 0 1.074554 -0.672074 -1.246298 8 1 0 0.578527 -1.449031 -1.786077 9 6 0 1.074629 0.672380 -1.246127 10 1 0 0.578691 1.449530 -1.785709 11 1 0 -1.624292 2.509349 0.378179 12 1 0 -1.624513 -2.509360 0.377428 13 6 0 -0.911948 0.771134 1.505000 14 1 0 0.139829 1.136717 1.501092 15 1 0 -1.356276 1.138153 2.453361 16 6 0 -0.912019 -0.771545 1.504771 17 1 0 0.139725 -1.137223 1.500760 18 1 0 -1.356387 -1.138804 2.453021 19 8 0 1.937988 1.166159 -0.252401 20 8 0 1.937858 -1.166203 -0.252698 21 6 0 2.537413 -0.000137 0.383225 22 1 0 2.259039 -0.000256 1.444376 23 1 0 3.613319 -0.000169 0.164394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341514 0.000000 3 C 2.439762 2.840950 0.000000 4 C 1.461757 2.439762 1.341514 0.000000 5 H 1.087380 2.129487 3.388744 2.181240 0.000000 6 H 2.181240 3.388744 2.129487 1.087380 2.445969 7 C 3.348640 3.228477 3.773910 3.630229 3.845133 8 H 3.108626 3.074625 4.205690 3.728334 3.327882 9 C 3.630274 3.773972 3.228489 3.348661 4.251322 10 H 3.728413 4.205780 3.074697 3.108697 4.262046 11 H 3.444642 3.929883 1.089072 2.128245 4.301566 12 H 2.128245 1.089072 3.929883 3.444642 2.495570 13 C 2.918317 2.574930 1.499196 2.502309 4.003691 14 H 3.685362 3.311379 2.122520 3.202804 4.745349 15 H 3.706927 3.318625 2.131792 3.226909 4.767506 16 C 2.502309 1.499196 2.574930 2.918317 3.500886 17 H 3.202806 2.122521 3.311382 3.685366 4.117813 18 H 3.226907 2.131792 3.318621 3.706923 4.142428 19 O 4.582570 4.445535 3.624417 4.194100 5.375860 20 O 4.194067 3.624388 4.445453 4.582512 4.816081 21 C 4.915262 4.398901 4.398866 4.915247 5.707153 22 H 4.986725 4.276794 4.276741 4.986702 5.894735 23 H 5.928826 5.431641 5.431622 5.928818 6.655539 6 7 8 9 10 6 H 0.000000 7 C 4.251282 0.000000 8 H 4.261980 1.068207 0.000000 9 C 3.845140 1.344455 2.244560 0.000000 10 H 3.327932 2.244560 2.898561 1.068207 0.000000 11 H 2.495569 4.477070 5.020477 3.646505 3.264776 12 H 4.301566 3.646514 3.264726 4.477138 5.020565 13 C 3.500886 3.687639 4.240500 3.394840 3.675730 14 H 4.117811 3.419589 4.205238 2.938821 3.330692 15 H 4.142430 4.782608 5.330087 4.451119 4.670200 16 C 4.003691 3.394812 3.675650 3.687700 4.240595 17 H 4.745354 2.938809 3.330626 3.419663 4.205337 18 H 4.767500 4.451098 4.670127 4.782669 5.330181 19 O 4.816097 2.261073 3.322577 1.405951 2.068580 20 O 5.375809 1.405951 2.068580 2.261073 3.322577 21 C 5.707133 2.290591 3.262270 2.290591 3.262270 22 H 5.894704 3.015638 3.919042 3.015638 3.919043 23 H 6.655529 2.981080 3.887609 2.981080 3.887608 11 12 13 14 15 11 H 0.000000 12 H 5.018709 0.000000 13 C 2.190560 3.541301 0.000000 14 H 2.501435 4.203498 1.113508 0.000000 15 H 2.501678 4.205449 1.109739 1.773457 0.000000 16 C 3.541301 2.190560 1.542679 2.178959 2.178103 17 H 4.203502 2.501433 2.178958 2.273940 2.884927 18 H 4.205445 2.501680 2.178103 2.884931 2.276957 19 O 3.858968 5.157280 3.371444 2.511768 4.263110 20 O 5.157189 3.858965 3.868355 3.407657 4.846043 21 C 4.859767 4.859821 3.708279 2.879318 4.554337 22 H 4.745013 4.745097 3.264027 2.405613 3.922312 23 H 5.811709 5.811738 4.782277 3.891581 5.588562 16 17 18 19 20 16 C 0.000000 17 H 1.113508 0.000000 18 H 1.109739 1.773458 0.000000 19 O 3.868448 3.407769 4.846139 0.000000 20 O 3.371387 2.511720 4.263064 2.332362 0.000000 21 C 3.708304 2.879368 4.554371 1.457249 1.457249 22 H 3.264068 2.405694 3.922366 2.083902 2.083902 23 H 4.782292 3.891609 5.588585 2.083452 2.083452 21 22 23 21 C 0.000000 22 H 1.097057 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): 1.7654703 0.8322722 0.8008654 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9866944234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575796707428E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.45D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000608574 -0.000003857 0.000138527 2 6 -0.000439584 0.000005220 0.000029289 3 6 -0.000439589 -0.000005179 0.000029260 4 6 -0.000608552 0.000003863 0.000138501 5 1 -0.000061791 0.000001044 0.000022283 6 1 -0.000061786 -0.000001046 0.000022275 7 6 0.000348605 -0.000001121 0.000091551 8 1 0.000023371 0.000000926 0.000015162 9 6 0.000348574 0.000001052 0.000091575 10 1 0.000023365 -0.000000934 0.000015168 11 1 -0.000037672 -0.000000651 0.000003403 12 1 -0.000037674 0.000000655 0.000003408 13 6 -0.000224140 0.000003163 -0.000107184 14 1 -0.000023560 -0.000001595 -0.000025014 15 1 -0.000001576 -0.000000849 -0.000006456 16 6 -0.000224041 -0.000003089 -0.000107231 17 1 -0.000023557 0.000001620 -0.000025036 18 1 -0.000001546 0.000000847 -0.000006464 19 8 0.000690041 -0.000001819 -0.000092233 20 8 0.000690119 0.000001767 -0.000092295 21 6 0.000569962 -0.000000016 -0.000114502 22 1 0.000053857 -0.000000003 -0.000007635 23 1 0.000045748 0.000000002 -0.000016353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690119 RMS 0.000204260 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 = 0.004184751 at pt 17 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.53401 # 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 -2.230811 -0.730707 -0.627165 2 6 0 -1.635905 -1.420485 0.357680 3 6 0 -1.635780 1.420482 0.358104 4 6 0 -2.230747 0.731050 -0.626947 5 1 0 -2.743279 -1.222657 -1.450446 6 1 0 -2.743173 1.223292 -1.450079 7 6 0 1.082298 -0.672073 -1.243877 8 1 0 0.584091 -1.449015 -1.781709 9 6 0 1.082373 0.672378 -1.243705 10 1 0 0.584253 1.449512 -1.781340 11 1 0 -1.634657 2.509353 0.378865 12 1 0 -1.634879 -2.509363 0.378115 13 6 0 -0.916786 0.771138 1.502204 14 1 0 0.135085 1.136429 1.493513 15 1 0 -1.356700 1.138176 2.452619 16 6 0 -0.916855 -0.771546 1.501974 17 1 0 0.134984 -1.136928 1.493175 18 1 0 -1.356803 -1.138828 2.452279 19 8 0 1.950010 1.166159 -0.253748 20 8 0 1.949881 -1.166204 -0.254046 21 6 0 2.550876 -0.000137 0.380556 22 1 0 2.274748 -0.000258 1.442295 23 1 0 3.626280 -0.000169 0.159332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341502 0.000000 3 C 2.439760 2.840967 0.000000 4 C 1.461757 2.439760 1.341502 0.000000 5 H 1.087396 2.129491 3.388745 2.181241 0.000000 6 H 2.181241 3.388745 2.129491 1.087396 2.445949 7 C 3.370529 3.242489 3.785905 3.650428 3.870511 8 H 3.126118 3.083210 4.211964 3.742923 3.351473 9 C 3.650473 3.785966 3.242499 3.370548 4.274285 10 H 3.743001 4.212053 3.083279 3.126186 4.280473 11 H 3.444632 3.929896 1.089070 2.128225 4.301549 12 H 2.128225 1.089070 3.929896 3.444632 2.495556 13 C 2.918289 2.574933 1.499187 2.502275 4.003678 14 H 3.685232 3.311243 2.122687 3.202787 4.745225 15 H 3.707002 3.318655 2.131801 3.226985 4.767604 16 C 2.502275 1.499187 2.574933 2.918289 3.500872 17 H 3.202787 2.122688 3.311244 3.685233 4.117846 18 H 3.226985 2.131801 3.318654 3.707001 4.142536 19 O 4.606170 4.463559 3.646496 4.219873 5.400509 20 O 4.219841 3.646468 4.463477 4.606113 4.843584 21 C 4.941029 4.421205 4.421171 4.941014 5.733690 22 H 5.011615 4.299610 4.299558 5.011593 5.919697 23 H 5.954644 5.454102 5.454084 5.954635 6.682601 6 7 8 9 10 6 H 0.000000 7 C 4.274244 0.000000 8 H 4.280408 1.068228 0.000000 9 C 3.870516 1.344451 2.244558 0.000000 10 H 3.351518 2.244557 2.898526 1.068228 0.000000 11 H 2.495556 4.487384 5.025893 3.659162 3.273120 12 H 4.301549 3.659172 3.273073 4.487452 5.025981 13 C 3.500872 3.690549 4.238608 3.398000 3.673550 14 H 4.117846 3.414849 4.196809 2.933437 3.320306 15 H 4.142536 4.784328 5.328204 4.452960 4.668044 16 C 4.003678 3.397971 3.673470 3.690607 4.238700 17 H 4.745227 2.933419 3.320235 3.414915 4.196899 18 H 4.767603 4.452937 4.667970 4.784385 5.328295 19 O 4.843598 2.261056 3.322579 1.405926 2.068603 20 O 5.400457 1.405926 2.068603 2.261056 3.322579 21 C 5.733669 2.290633 3.262343 2.290633 3.262343 22 H 5.919665 3.014762 3.918089 3.014762 3.918089 23 H 6.682589 2.981995 3.888664 2.981995 3.888664 11 12 13 14 15 11 H 0.000000 12 H 5.018716 0.000000 13 C 2.190576 3.541316 0.000000 14 H 2.501869 4.203413 1.113529 0.000000 15 H 2.501568 4.205411 1.109743 1.773503 0.000000 16 C 3.541316 2.190576 1.542684 2.178766 2.178125 17 H 4.203414 2.501869 2.178765 2.273357 2.884745 18 H 4.205410 2.501569 2.178125 2.884746 2.277004 19 O 3.879976 5.173020 3.384956 2.519475 4.273118 20 O 5.172931 3.879975 3.880140 3.413146 4.854861 21 C 4.880188 4.880242 3.725271 2.892490 4.567095 22 H 4.765762 4.765844 3.283981 2.423394 3.937538 23 H 5.832954 5.832985 4.799757 3.906448 5.602239 16 17 18 19 20 16 C 0.000000 17 H 1.113530 0.000000 18 H 1.109743 1.773504 0.000000 19 O 3.880229 3.413249 4.854952 0.000000 20 O 3.384898 2.519422 4.273068 2.332363 0.000000 21 C 3.725294 2.892533 4.567123 1.457267 1.457267 22 H 3.284019 2.423468 3.937586 2.083877 2.083877 23 H 4.799770 3.906470 5.602256 2.083467 2.083467 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): 1.7691182 0.8252752 0.7936498 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5696908204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.576997498886E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566517 -0.000005184 0.000127887 2 6 -0.000393095 0.000007235 0.000011292 3 6 -0.000393096 -0.000007192 0.000011261 4 6 -0.000566493 0.000005187 0.000127861 5 1 -0.000057976 0.000001310 0.000022474 6 1 -0.000057972 -0.000001312 0.000022465 7 6 0.000295605 -0.000001097 0.000114319 8 1 0.000019011 0.000001209 0.000017681 9 6 0.000295577 0.000001032 0.000114343 10 1 0.000019007 -0.000001217 0.000017686 11 1 -0.000033386 -0.000000829 0.000001797 12 1 -0.000033388 0.000000832 0.000001803 13 6 -0.000177094 0.000003780 -0.000126343 14 1 -0.000020655 -0.000001647 -0.000026588 15 1 0.000002735 -0.000001085 -0.000009102 16 6 -0.000177003 -0.000003711 -0.000126390 17 1 -0.000020655 0.000001672 -0.000026608 18 1 0.000002764 0.000001085 -0.000009112 19 8 0.000617725 -0.000002710 -0.000065192 20 8 0.000617786 0.000002656 -0.000065242 21 6 0.000532591 -0.000000012 -0.000110467 22 1 0.000053318 -0.000000003 -0.000007584 23 1 0.000041209 0.000000003 -0.000018238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617786 RMS 0.000185171 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 = 0.005677069 at pt 17 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.79166 # 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 -2.245521 -0.730707 -0.624062 2 6 0 -1.645803 -1.420492 0.357843 3 6 0 -1.645677 1.420490 0.358267 4 6 0 -2.245456 0.731051 -0.623844 5 1 0 -2.762091 -1.222649 -1.444800 6 1 0 -2.761982 1.223283 -1.444436 7 6 0 1.089459 -0.672072 -1.240727 8 1 0 0.588838 -1.448997 -1.776383 9 6 0 1.089533 0.672375 -1.240554 10 1 0 0.588999 1.449492 -1.776012 11 1 0 -1.644738 2.509357 0.379165 12 1 0 -1.644960 -2.509365 0.378417 13 6 0 -0.920922 0.771141 1.498712 14 1 0 0.131013 1.136165 1.484830 15 1 0 -1.356020 1.138190 2.451344 16 6 0 -0.920989 -0.771548 1.498482 17 1 0 0.130916 -1.136658 1.484486 18 1 0 -1.356116 -1.138844 2.451004 19 8 0 1.961827 1.166156 -0.254726 20 8 0 1.961699 -1.166203 -0.255025 21 6 0 2.564645 -0.000137 0.377769 22 1 0 2.291613 -0.000259 1.440310 23 1 0 3.639365 -0.000168 0.153292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341493 0.000000 3 C 2.439760 2.840982 0.000000 4 C 1.461758 2.439760 1.341493 0.000000 5 H 1.087411 2.129499 3.388748 2.181243 0.000000 6 H 2.181243 3.388748 2.129499 1.087411 2.445932 7 C 3.392020 3.255336 3.796915 3.670280 3.896052 8 H 3.142829 3.090202 4.217077 3.756884 3.374893 9 C 3.670324 3.796976 3.255346 3.392038 4.297422 10 H 3.756961 4.217165 3.090269 3.142894 4.298819 11 H 3.444622 3.929907 1.089068 2.128207 4.301534 12 H 2.128207 1.089068 3.929907 3.444622 2.495544 13 C 2.918267 2.574935 1.499180 2.502248 4.003670 14 H 3.685180 3.311143 2.122879 3.202847 4.745186 15 H 3.707035 3.318670 2.131799 3.227017 4.767655 16 C 2.502248 1.499180 2.574935 2.918267 3.500865 17 H 3.202846 2.122879 3.311141 3.685178 4.117961 18 H 3.227019 2.131799 3.318673 3.707038 4.142594 19 O 4.629932 4.481181 3.668042 4.245797 5.425686 20 O 4.245767 3.668016 4.481101 4.629876 4.871646 21 C 4.967403 4.443611 4.443577 4.967388 5.761112 22 H 5.037933 4.323429 4.323378 5.037911 5.946262 23 H 5.980790 5.476510 5.476491 5.980781 6.710216 6 7 8 9 10 6 H 0.000000 7 C 4.297379 0.000000 8 H 4.298752 1.068252 0.000000 9 C 3.896054 1.344447 2.244555 0.000000 10 H 3.374935 2.244555 2.898490 1.068251 0.000000 11 H 2.495544 4.496818 5.030290 3.670726 3.279890 12 H 4.301534 3.670738 3.279846 4.496886 5.030377 13 C 3.500865 3.691751 4.234931 3.399303 3.669310 14 H 4.117962 3.408372 4.186666 2.926017 3.307720 15 H 4.142592 4.784225 5.324442 4.452845 4.663748 16 C 4.003670 3.399273 3.669230 3.691805 4.235019 17 H 4.745183 2.925992 3.307644 3.408429 4.186748 18 H 4.767658 4.452818 4.663672 4.784278 5.324530 19 O 4.871658 2.261041 3.322584 1.405907 2.068634 20 O 5.425634 1.405907 2.068634 2.261041 3.322584 21 C 5.761089 2.290677 3.262419 2.290677 3.262419 22 H 5.946229 3.014045 3.917321 3.014045 3.917321 23 H 6.710202 2.982745 3.889533 2.982745 3.889532 11 12 13 14 15 11 H 0.000000 12 H 5.018723 0.000000 13 C 2.190591 3.541330 0.000000 14 H 2.502287 4.203347 1.113554 0.000000 15 H 2.501476 4.205375 1.109749 1.773534 0.000000 16 C 3.541330 2.190591 1.542689 2.178592 2.178141 17 H 4.203344 2.502289 2.178592 2.272823 2.884567 18 H 4.205377 2.501475 2.178141 2.884565 2.277034 19 O 3.900425 5.188376 3.397179 2.525635 4.281554 20 O 5.188287 3.900426 3.890810 3.417514 4.862296 21 C 4.900660 4.900714 3.741733 2.905053 4.578987 22 H 4.787385 4.787467 3.304368 2.441645 3.952655 23 H 5.854099 5.854131 4.816772 3.920813 5.615227 16 17 18 19 20 16 C 0.000000 17 H 1.113555 0.000000 18 H 1.109749 1.773535 0.000000 19 O 3.890894 3.417608 4.862381 0.000000 20 O 3.397120 2.525577 4.281500 2.332359 0.000000 21 C 3.741753 2.905089 4.579009 1.457286 1.457286 22 H 3.304403 2.441714 3.952696 2.083850 2.083850 23 H 4.816782 3.920829 5.615238 2.083489 2.083489 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): 1.7733325 0.8185765 0.7866228 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1766227365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578094029717E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000527112 -0.000006583 0.000119346 2 6 -0.000352517 0.000009334 -0.000003149 3 6 -0.000352515 -0.000009294 -0.000003182 4 6 -0.000527086 0.000006584 0.000119321 5 1 -0.000054167 0.000001595 0.000022791 6 1 -0.000054163 -0.000001596 0.000022782 7 6 0.000251508 -0.000001068 0.000130995 8 1 0.000015562 0.000001498 0.000019560 9 6 0.000251488 0.000001005 0.000131011 10 1 0.000015558 -0.000001506 0.000019565 11 1 -0.000029675 -0.000001021 0.000000534 12 1 -0.000029677 0.000001025 0.000000540 13 6 -0.000137919 0.000004432 -0.000140864 14 1 -0.000018494 -0.000001719 -0.000027610 15 1 0.000006300 -0.000001326 -0.000011478 16 6 -0.000137833 -0.000004366 -0.000140910 17 1 -0.000018496 0.000001742 -0.000027630 18 1 0.000006329 0.000001326 -0.000011489 19 8 0.000554110 -0.000003656 -0.000043666 20 8 0.000554162 0.000003607 -0.000043712 21 6 0.000495919 -0.000000012 -0.000105553 22 1 0.000052151 -0.000000003 -0.000007993 23 1 0.000036568 0.000000003 -0.000019208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554162 RMS 0.000168694 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 = 0.007509715 at pt 17 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.04931 # 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 -2.260478 -0.730707 -0.620959 2 6 0 -1.655468 -1.420498 0.357681 3 6 0 -1.655342 1.420496 0.358104 4 6 0 -2.260413 0.731051 -0.620741 5 1 0 -2.781515 -1.222641 -1.438894 6 1 0 -2.781404 1.223275 -1.438531 7 6 0 1.096071 -0.672071 -1.236920 8 1 0 0.592837 -1.448979 -1.770196 9 6 0 1.096145 0.672372 -1.236747 10 1 0 0.592997 1.449472 -1.769824 11 1 0 -1.654522 2.509360 0.379109 12 1 0 -1.654745 -2.509368 0.378362 13 6 0 -0.924381 0.771144 1.494572 14 1 0 0.127580 1.135926 1.475123 15 1 0 -1.354293 1.138196 2.449562 16 6 0 -0.924446 -0.771549 1.494339 17 1 0 0.127486 -1.136412 1.474773 18 1 0 -1.354380 -1.138853 2.449222 19 8 0 1.973413 1.166152 -0.255364 20 8 0 1.973286 -1.166200 -0.255665 21 6 0 2.578616 -0.000138 0.374902 22 1 0 2.309405 -0.000260 1.438420 23 1 0 3.652487 -0.000167 0.146438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341486 0.000000 3 C 2.439761 2.840994 0.000000 4 C 1.461759 2.439761 1.341486 0.000000 5 H 1.087426 2.129509 3.388752 2.181246 0.000000 6 H 2.181246 3.388752 2.129509 1.087426 2.445916 7 C 3.413103 3.267089 3.806996 3.689772 3.921683 8 H 3.158808 3.095731 4.221121 3.770254 3.398124 9 C 3.689816 3.807056 3.267097 3.413119 4.320669 10 H 3.770331 4.221208 3.095795 3.158871 4.317063 11 H 3.444613 3.929916 1.089067 2.128189 4.301521 12 H 2.128189 1.089067 3.929916 3.444613 2.495535 13 C 2.918250 2.574937 1.499173 2.502227 4.003666 14 H 3.685201 3.311078 2.123093 3.202980 4.745226 15 H 3.707030 3.318672 2.131788 3.227008 4.767662 16 C 2.502227 1.499173 2.574937 2.918250 3.500864 17 H 3.202977 2.123093 3.311073 3.685195 4.118152 18 H 3.227012 2.131788 3.318677 3.707035 4.142605 19 O 4.653770 4.498373 3.689025 4.271779 5.451277 20 O 4.271751 3.689000 4.498294 4.653714 4.900138 21 C 4.994227 4.466003 4.465969 4.994211 5.789246 22 H 5.065415 4.348022 4.347971 5.065393 5.974163 23 H 6.007142 5.498759 5.498740 6.007132 6.738257 6 7 8 9 10 6 H 0.000000 7 C 4.320625 0.000000 8 H 4.316995 1.068276 0.000000 9 C 3.921683 1.344443 2.244552 0.000000 10 H 3.398161 2.244552 2.898451 1.068276 0.000000 11 H 2.495535 4.505421 5.033744 3.681261 3.285211 12 H 4.301521 3.681276 3.285172 4.505490 5.033832 13 C 3.500864 3.691361 4.229611 3.398880 3.663174 14 H 4.118155 3.400296 4.174961 2.916718 3.293115 15 H 4.142602 4.782416 5.318942 4.450900 4.657472 16 C 4.003666 3.398848 3.663093 3.691412 4.229696 17 H 4.745219 2.916685 3.293034 3.400344 4.175034 18 H 4.767669 4.450870 4.657395 4.782466 5.319027 19 O 4.900146 2.261028 3.322592 1.405892 2.068673 20 O 5.451224 1.405892 2.068673 2.261028 3.322592 21 C 5.789222 2.290721 3.262499 2.290721 3.262499 22 H 5.974130 3.013463 3.916709 3.013462 3.916709 23 H 6.738241 2.983354 3.890244 2.983354 3.890244 11 12 13 14 15 11 H 0.000000 12 H 5.018728 0.000000 13 C 2.190607 3.541343 0.000000 14 H 2.502690 4.203301 1.113583 0.000000 15 H 2.501400 4.205337 1.109755 1.773551 0.000000 16 C 3.541344 2.190607 1.542693 2.178437 2.178152 17 H 4.203295 2.502693 2.178437 2.272338 2.884393 18 H 4.205343 2.501398 2.178152 2.884388 2.277049 19 O 3.920290 5.203325 3.408155 2.530337 4.288477 20 O 5.203236 3.920294 3.900398 3.420825 4.868395 21 C 4.921082 4.921137 3.757596 2.916968 4.589966 22 H 4.809683 4.809765 3.324996 2.460209 3.967515 23 H 5.875050 5.875083 4.833230 3.934601 5.627441 16 17 18 19 20 16 C 0.000000 17 H 1.113583 0.000000 18 H 1.109755 1.773551 0.000000 19 O 3.900479 3.420910 4.868475 0.000000 20 O 3.408095 2.530273 4.288418 2.332352 0.000000 21 C 3.757613 2.916997 4.589982 1.457305 1.457305 22 H 3.325027 2.460272 3.967548 2.083822 2.083822 23 H 4.833237 3.934611 5.627446 2.083515 2.083515 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): 1.7780763 0.8121741 0.7797952 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8071838186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000267 0.000000 -0.000095 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579100003448E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.85D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000489984 -0.000008003 0.000112558 2 6 -0.000317051 0.000011443 -0.000014441 3 6 -0.000317043 -0.000011404 -0.000014479 4 6 -0.000489957 0.000008002 0.000112533 5 1 -0.000050366 0.000001884 0.000023170 6 1 -0.000050362 -0.000001885 0.000023159 7 6 0.000215356 -0.000001034 0.000141969 8 1 0.000012916 0.000001770 0.000020806 9 6 0.000215339 0.000000976 0.000141985 10 1 0.000012912 -0.000001778 0.000020810 11 1 -0.000026445 -0.000001218 -0.000000443 12 1 -0.000026449 0.000001221 -0.000000436 13 6 -0.000105959 0.000005075 -0.000150991 14 1 -0.000016957 -0.000001790 -0.000028075 15 1 0.000009124 -0.000001560 -0.000013550 16 6 -0.000105878 -0.000005016 -0.000151036 17 1 -0.000016962 0.000001814 -0.000028093 18 1 0.000009152 0.000001562 -0.000013564 19 8 0.000498020 -0.000004580 -0.000026865 20 8 0.000498062 0.000004535 -0.000026901 21 6 0.000460088 -0.000000012 -0.000100001 22 1 0.000050456 -0.000000002 -0.000008669 23 1 0.000031988 0.000000003 -0.000019447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498062 RMS 0.000154321 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 = 0.009623835 at pt 34 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 10.30699 # 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 -2.275626 -0.730708 -0.617840 2 6 0 -1.664897 -1.420502 0.357231 3 6 0 -1.664771 1.420502 0.357654 4 6 0 -2.275559 0.731052 -0.617624 5 1 0 -2.801450 -1.222635 -1.432730 6 1 0 -2.801336 1.223267 -1.432369 7 6 0 1.102198 -0.672069 -1.232551 8 1 0 0.596194 -1.448959 -1.763276 9 6 0 1.102271 0.672369 -1.232377 10 1 0 0.596353 1.449450 -1.762903 11 1 0 -1.664009 2.509363 0.378734 12 1 0 -1.664234 -2.509370 0.377989 13 6 0 -0.927218 0.771147 1.489844 14 1 0 0.124726 1.135712 1.464506 15 1 0 -1.351614 1.138194 2.447310 16 6 0 -0.927280 -0.771550 1.489611 17 1 0 0.124635 -1.136191 1.464149 18 1 0 -1.351693 -1.138852 2.446970 19 8 0 1.984759 1.166147 -0.255699 20 8 0 1.984632 -1.166195 -0.256000 21 6 0 2.592694 -0.000138 0.371987 22 1 0 2.327903 -0.000261 1.436616 23 1 0 3.665573 -0.000166 0.138936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341481 0.000000 3 C 2.439762 2.841004 0.000000 4 C 1.461760 2.439762 1.341481 0.000000 5 H 1.087441 2.129522 3.388758 2.181250 0.000000 6 H 2.181250 3.388758 2.129522 1.087441 2.445902 7 C 3.433802 3.277861 3.816244 3.708926 3.947361 8 H 3.174155 3.099983 4.224229 3.783112 3.421179 9 C 3.708970 3.816304 3.277868 3.433817 4.343985 10 H 3.783189 4.224316 3.100045 3.174215 4.335218 11 H 3.444604 3.929924 1.089065 2.128171 4.301509 12 H 2.128171 1.089065 3.929924 3.444604 2.495526 13 C 2.918237 2.574939 1.499167 2.502210 4.003667 14 H 3.685292 3.311048 2.123329 3.203183 4.745343 15 H 3.706985 3.318659 2.131766 3.226958 4.767624 16 C 2.502210 1.499167 2.574939 2.918237 3.500866 17 H 3.203177 2.123328 3.311040 3.685282 4.118416 18 H 3.226964 2.131767 3.318667 3.706994 4.142570 19 O 4.677615 4.515133 3.709442 4.297744 5.477177 20 O 4.297717 3.709419 4.515054 4.677558 4.928941 21 C 5.021357 4.488288 4.488254 5.021340 5.817928 22 H 5.093802 4.373169 4.373119 5.093779 6.003133 23 H 6.033593 5.520771 5.520752 6.033583 6.766605 6 7 8 9 10 6 H 0.000000 7 C 4.343939 0.000000 8 H 4.335148 1.068301 0.000000 9 C 3.947358 1.344438 2.244549 0.000000 10 H 3.421213 2.244549 2.898410 1.068301 0.000000 11 H 2.495526 4.513275 5.036372 3.690871 3.289264 12 H 4.301509 3.690889 3.289229 4.513345 5.036460 13 C 3.500866 3.689558 4.222849 3.396921 3.655370 14 H 4.118421 3.390817 4.161897 2.905763 3.276741 15 H 4.142565 4.779081 5.311907 4.447318 4.649445 16 C 4.003667 3.396887 3.655288 3.689606 4.222931 17 H 4.745331 2.905723 3.276655 3.390857 4.161961 18 H 4.767635 4.447284 4.649366 4.779127 5.311988 19 O 4.928947 2.261015 3.322601 1.405881 2.068718 20 O 5.477122 1.405881 2.068718 2.261015 3.322601 21 C 5.817902 2.290766 3.262582 2.290766 3.262582 22 H 6.003099 3.012994 3.916229 3.012993 3.916229 23 H 6.766588 2.983844 3.890823 2.983844 3.890822 11 12 13 14 15 11 H 0.000000 12 H 5.018733 0.000000 13 C 2.190621 3.541356 0.000000 14 H 2.503076 4.203274 1.113614 0.000000 15 H 2.501340 4.205299 1.109763 1.773552 0.000000 16 C 3.541357 2.190621 1.542697 2.178301 2.178157 17 H 4.203265 2.503081 2.178301 2.271903 2.884223 18 H 4.205308 2.501336 2.178157 2.884214 2.277046 19 O 3.939573 5.217866 3.417975 2.533724 4.293998 20 O 5.217777 3.939579 3.908983 3.423182 4.873257 21 C 4.941372 4.941428 3.772833 2.928245 4.600035 22 H 4.832462 4.832543 3.345702 2.478952 3.982013 23 H 5.895734 5.895769 4.849083 3.947779 5.638849 16 17 18 19 20 16 C 0.000000 17 H 1.113614 0.000000 18 H 1.109763 1.773552 0.000000 19 O 3.909059 3.423258 4.873330 0.000000 20 O 3.417914 2.533654 4.293933 2.332342 0.000000 21 C 3.772847 2.928267 4.600045 1.457325 1.457325 22 H 3.345730 2.479009 3.982039 2.083792 2.083792 23 H 4.849088 3.947782 5.638846 2.083545 2.083545 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): 1.7833008 0.8060526 0.7731668 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4600174566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580025962252E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.21D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454724 -0.000009389 0.000107144 2 6 -0.000285977 0.000013477 -0.000022930 3 6 -0.000285965 -0.000013442 -0.000022972 4 6 -0.000454692 0.000009386 0.000107117 5 1 -0.000046570 0.000002164 0.000023536 6 1 -0.000046566 -0.000002166 0.000023525 7 6 0.000186171 -0.000000998 0.000147660 8 1 0.000010952 0.000002003 0.000021431 9 6 0.000186158 0.000000941 0.000147675 10 1 0.000010951 -0.000002011 0.000021433 11 1 -0.000023623 -0.000001409 -0.000001172 12 1 -0.000023628 0.000001412 -0.000001164 13 6 -0.000080552 0.000005674 -0.000156957 14 1 -0.000015919 -0.000001849 -0.000027993 15 1 0.000011222 -0.000001778 -0.000015282 16 6 -0.000080479 -0.000005619 -0.000156999 17 1 -0.000015927 0.000001872 -0.000028011 18 1 0.000011250 0.000001781 -0.000015297 19 8 0.000448396 -0.000005407 -0.000014105 20 8 0.000448431 0.000005367 -0.000014138 21 6 0.000425167 -0.000000009 -0.000093969 22 1 0.000048305 -0.000000002 -0.000009429 23 1 0.000027619 0.000000002 -0.000019102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454724 RMS 0.000141584 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 = 0.011952591 at pt 34 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.56467 # 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 -2.290916 -0.730709 -0.614690 2 6 0 -1.674100 -1.420506 0.356536 3 6 0 -1.673973 1.420507 0.356957 4 6 0 -2.290848 0.731053 -0.614474 5 1 0 -2.821800 -1.222629 -1.426315 6 1 0 -2.821683 1.223261 -1.425957 7 6 0 1.107923 -0.672068 -1.227724 8 1 0 0.599041 -1.448938 -1.755771 9 6 0 1.107995 0.672365 -1.227550 10 1 0 0.599198 1.449427 -1.755397 11 1 0 -1.673212 2.509366 0.378082 12 1 0 -1.673439 -2.509371 0.377340 13 6 0 -0.929509 0.771150 1.484606 14 1 0 0.122368 1.135523 1.453113 15 1 0 -1.348111 1.138182 2.444635 16 6 0 -0.929569 -0.771550 1.484372 17 1 0 0.122281 -1.135995 1.452749 18 1 0 -1.348181 -1.138842 2.444296 19 8 0 1.995867 1.166141 -0.255774 20 8 0 1.995742 -1.166190 -0.256076 21 6 0 2.606801 -0.000139 0.369052 22 1 0 2.346896 -0.000262 1.434887 23 1 0 3.678565 -0.000165 0.130951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341477 0.000000 3 C 2.439763 2.841013 0.000000 4 C 1.461762 2.439763 1.341477 0.000000 5 H 1.087455 2.129537 3.388765 2.181254 0.000000 6 H 2.181254 3.388765 2.129537 1.087455 2.445890 7 C 3.454179 3.287810 3.824792 3.727797 3.973069 8 H 3.189007 3.103195 4.226574 3.795574 3.444112 9 C 3.727843 3.824852 3.287815 3.454192 4.367356 10 H 3.795651 4.226661 3.103254 3.189064 4.353321 11 H 3.444596 3.929931 1.089064 2.128154 4.301498 12 H 2.128154 1.089064 3.929931 3.444596 2.495518 13 C 2.918228 2.574940 1.499161 2.502197 4.003671 14 H 3.685454 3.311052 2.123586 3.203455 4.745536 15 H 3.706899 3.318631 2.131735 3.226865 4.767540 16 C 2.502197 1.499161 2.574940 2.918228 3.500872 17 H 3.203447 2.123585 3.311041 3.685440 4.118752 18 H 3.226873 2.131736 3.318643 3.706913 4.142487 19 O 4.701422 4.531482 3.729326 4.323644 5.503299 20 O 4.323619 3.729304 4.531404 4.701365 4.957958 21 C 5.048674 4.510401 4.510366 5.048656 5.847010 22 H 5.122852 4.398675 4.398626 5.122829 6.032916 23 H 6.060064 5.542498 5.542477 6.060052 6.795163 6 7 8 9 10 6 H 0.000000 7 C 4.367308 0.000000 8 H 4.353249 1.068327 0.000000 9 C 3.973063 1.344433 2.244545 0.000000 10 H 3.444142 2.244545 2.898365 1.068327 0.000000 11 H 2.495518 4.520492 5.038316 3.699694 3.292271 12 H 4.301498 3.699715 3.292241 4.520564 5.038406 13 C 3.500872 3.686563 4.214891 3.393667 3.646180 14 H 4.118760 3.380176 4.147722 2.893429 3.258901 15 H 4.142479 4.774445 5.303584 4.442340 4.639952 16 C 4.003671 3.393631 3.646097 3.686608 4.214969 17 H 4.745520 2.893381 3.258808 3.380207 4.147777 18 H 4.767556 4.442303 4.639870 4.774487 5.303663 19 O 4.957961 2.261004 3.322612 1.405872 2.068768 20 O 5.503243 1.405873 2.068769 2.261004 3.322612 21 C 5.846982 2.290811 3.262666 2.290811 3.262666 22 H 6.032881 3.012619 3.915860 3.012619 3.915860 23 H 6.795143 2.984234 3.891289 2.984234 3.891289 11 12 13 14 15 11 H 0.000000 12 H 5.018737 0.000000 13 C 2.190635 3.541369 0.000000 14 H 2.503446 4.203269 1.113645 0.000000 15 H 2.501295 4.205258 1.109772 1.773536 0.000000 16 C 3.541369 2.190635 1.542701 2.178183 2.178156 17 H 4.203256 2.503453 2.178183 2.271519 2.884055 18 H 4.205271 2.501289 2.178155 2.884042 2.277024 19 O 3.958303 5.232020 3.426773 2.535987 4.298276 20 O 5.231930 3.958313 3.916677 3.424725 4.877020 21 C 4.961471 4.961529 3.787458 2.938932 4.609245 22 H 4.855547 4.855629 3.366360 2.497772 3.996088 23 H 5.916108 5.916145 4.864326 3.960358 5.649463 16 17 18 19 20 16 C 0.000000 17 H 1.113646 0.000000 18 H 1.109772 1.773537 0.000000 19 O 3.916750 3.424793 4.877088 0.000000 20 O 3.426710 2.535912 4.298206 2.332331 0.000000 21 C 3.787469 2.938947 4.609248 1.457345 1.457345 22 H 3.366386 2.497823 3.996106 2.083760 2.083760 23 H 4.864327 3.960356 5.649454 2.083578 2.083578 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): 1.7889477 0.8001847 0.7667271 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1327971584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000226 0.000000 -0.000139 Rot= 1.000000 0.000000 -0.000095 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580879647079E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.18D-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 -0.000420920 -0.000010688 0.000102728 2 6 -0.000258659 0.000015364 -0.000028911 3 6 -0.000258643 -0.000015331 -0.000028960 4 6 -0.000420885 0.000010681 0.000102699 5 1 -0.000042775 0.000002423 0.000023820 6 1 -0.000042771 -0.000002425 0.000023808 7 6 0.000162992 -0.000000961 0.000148504 8 1 0.000009561 0.000002181 0.000021457 9 6 0.000162979 0.000000910 0.000148518 10 1 0.000009559 -0.000002188 0.000021459 11 1 -0.000021148 -0.000001587 -0.000001689 12 1 -0.000021153 0.000001590 -0.000001681 13 6 -0.000061032 0.000006194 -0.000158993 14 1 -0.000015265 -0.000001884 -0.000027394 15 1 0.000012625 -0.000001970 -0.000016640 16 6 -0.000060967 -0.000006147 -0.000159035 17 1 -0.000015275 0.000001906 -0.000027410 18 1 0.000012653 0.000001973 -0.000016657 19 8 0.000404296 -0.000006072 -0.000004811 20 8 0.000404324 0.000006036 -0.000004838 21 6 0.000391171 -0.000000008 -0.000087549 22 1 0.000045757 -0.000000001 -0.000010125 23 1 0.000023575 0.000000002 -0.000018298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420920 RMS 0.000130074 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 = 0.014406544 at pt 25 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 10.82238 # 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 -2.306314 -0.730710 -0.611486 2 6 0 -1.683105 -1.420509 0.355644 3 6 0 -1.682976 1.420511 0.356063 4 6 0 -2.306245 0.731054 -0.611272 5 1 0 -2.842480 -1.222625 -1.419654 6 1 0 -2.842360 1.223256 -1.419299 7 6 0 1.113350 -0.672067 -1.222556 8 1 0 0.601528 -1.448916 -1.747839 9 6 0 1.113422 0.672362 -1.222381 10 1 0 0.601684 1.449403 -1.747463 11 1 0 -1.682157 2.509369 0.377200 12 1 0 -1.682388 -2.509373 0.376461 13 6 0 -0.931350 0.771153 1.478943 14 1 0 0.120409 1.135360 1.441092 15 1 0 -1.343934 1.138160 2.441594 16 6 0 -0.931407 -0.771551 1.478707 17 1 0 0.120325 -1.135825 1.440720 18 1 0 -1.343996 -1.138822 2.441255 19 8 0 2.006760 1.166134 -0.255636 20 8 0 2.006635 -1.166185 -0.255939 21 6 0 2.620875 -0.000139 0.366123 22 1 0 2.366193 -0.000264 1.433221 23 1 0 3.691425 -0.000165 0.122641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341474 0.000000 3 C 2.439765 2.841020 0.000000 4 C 1.461765 2.439765 1.341474 0.000000 5 H 1.087469 2.129552 3.388773 2.181259 0.000000 6 H 2.181259 3.388773 2.129552 1.087469 2.445880 7 C 3.474327 3.297126 3.832801 3.746471 3.998819 8 H 3.203539 3.105639 4.228354 3.807781 3.467003 9 C 3.746518 3.832862 3.297128 3.474337 4.390792 10 H 3.807859 4.228441 3.105694 3.203593 4.371437 11 H 3.444588 3.929937 1.089063 2.128136 4.301489 12 H 2.128136 1.089063 3.929937 3.444588 2.495509 13 C 2.918221 2.574941 1.499155 2.502188 4.003677 14 H 3.685686 3.311091 2.123864 3.203796 4.745805 15 H 3.706771 3.318586 2.131692 3.226728 4.767408 16 C 2.502187 1.499155 2.574941 2.918221 3.500880 17 H 3.203786 2.123863 3.311076 3.685668 4.119161 18 H 3.226738 2.131693 3.318602 3.706789 4.142354 19 O 4.725172 4.547470 3.748738 4.349457 5.529578 20 O 4.349434 3.748719 4.547392 4.725115 4.987117 21 C 5.076086 4.532307 4.532271 5.076067 5.876370 22 H 5.152349 4.424374 4.424324 5.152325 6.063278 23 H 6.086503 5.563923 5.563901 6.086490 6.823856 6 7 8 9 10 6 H 0.000000 7 C 4.390740 0.000000 8 H 4.371362 1.068353 0.000000 9 C 3.998809 1.344429 2.244541 0.000000 10 H 3.467027 2.244540 2.898319 1.068353 0.000000 11 H 2.495509 4.527207 5.039744 3.707899 3.294488 12 H 4.301489 3.707924 3.294464 4.527282 5.039836 13 C 3.500880 3.682632 4.206013 3.389396 3.635920 14 H 4.119170 3.368641 4.132703 2.880023 3.239928 15 H 4.142344 4.768770 5.294255 4.436246 4.629310 16 C 4.003677 3.389358 3.635837 3.682674 4.206088 17 H 4.745784 2.879967 3.239829 3.368663 4.132750 18 H 4.767429 4.436206 4.629226 4.768807 5.294331 19 O 4.987117 2.260994 3.322624 1.405866 2.068822 20 O 5.529520 1.405866 2.068823 2.260994 3.322624 21 C 5.876340 2.290856 3.262752 2.290855 3.262752 22 H 6.063241 3.012322 3.915581 3.012322 3.915581 23 H 6.823833 2.984540 3.891663 2.984540 3.891662 11 12 13 14 15 11 H 0.000000 12 H 5.018742 0.000000 13 C 2.190649 3.541380 0.000000 14 H 2.503799 4.203284 1.113677 0.000000 15 H 2.501266 4.205214 1.109783 1.773503 0.000000 16 C 3.541381 2.190649 1.542704 2.178082 2.178148 17 H 4.203266 2.503808 2.178083 2.271185 2.883888 18 H 4.205232 2.501258 2.178148 2.883871 2.276983 19 O 3.976539 5.245827 3.434715 2.537352 4.301510 20 O 5.245736 3.976553 3.923627 3.425620 4.879857 21 C 4.981349 4.981409 3.801521 2.949110 4.617686 22 H 4.878788 4.878871 3.386882 2.516595 4.009722 23 H 5.936155 5.936196 4.878990 3.972391 5.659344 16 17 18 19 20 16 C 0.000000 17 H 1.113678 0.000000 18 H 1.109782 1.773503 0.000000 19 O 3.923696 3.425679 4.879919 0.000000 20 O 3.434650 2.537270 4.301434 2.332319 0.000000 21 C 3.801530 2.949118 4.617681 1.457366 1.457366 22 H 3.386905 2.516641 4.009733 2.083726 2.083726 23 H 4.878989 3.972382 5.659327 2.083613 2.083613 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): 1.7949515 0.7945329 0.7604565 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8223852797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581666457437E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388198 -0.000011865 0.000098948 2 6 -0.000234523 0.000017041 -0.000032665 3 6 -0.000234499 -0.000017012 -0.000032718 4 6 -0.000388163 0.000011855 0.000098921 5 1 -0.000038977 0.000002651 0.000023964 6 1 -0.000038974 -0.000002653 0.000023951 7 6 0.000144880 -0.000000924 0.000144986 8 1 0.000008630 0.000002291 0.000020922 9 6 0.000144868 0.000000878 0.000144999 10 1 0.000008628 -0.000002298 0.000020924 11 1 -0.000018967 -0.000001745 -0.000002023 12 1 -0.000018972 0.000001747 -0.000002014 13 6 -0.000046723 0.000006616 -0.000157366 14 1 -0.000014888 -0.000001891 -0.000026319 15 1 0.000013379 -0.000002126 -0.000017602 16 6 -0.000046663 -0.000006575 -0.000157406 17 1 -0.000014901 0.000001912 -0.000026335 18 1 0.000013406 0.000002131 -0.000017620 19 8 0.000364880 -0.000006533 0.000001529 20 8 0.000364905 0.000006501 0.000001502 21 6 0.000358076 -0.000000004 -0.000080808 22 1 0.000042856 -0.000000001 -0.000010636 23 1 0.000019942 0.000000002 -0.000017131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388198 RMS 0.000119450 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 = 0.016981565 at pt 144 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.08009 # 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 -2.321797 -0.730712 -0.608210 2 6 0 -1.691948 -1.420511 0.354604 3 6 0 -1.691818 1.420514 0.355023 4 6 0 -2.321727 0.731056 -0.607997 5 1 0 -2.863417 -1.222621 -1.412754 6 1 0 -2.863293 1.223251 -1.412402 7 6 0 1.118593 -0.672065 -1.217167 8 1 0 0.603820 -1.448893 -1.739645 9 6 0 1.118664 0.672359 -1.216991 10 1 0 0.603975 1.449377 -1.739268 11 1 0 -1.690884 2.509371 0.376137 12 1 0 -1.691118 -2.509375 0.375401 13 6 0 -0.932849 0.771156 1.472944 14 1 0 0.118737 1.135222 1.428596 15 1 0 -1.339249 1.138128 2.438250 16 6 0 -0.932903 -0.771552 1.472706 17 1 0 0.118656 -1.135679 1.428217 18 1 0 -1.339302 -1.138792 2.437911 19 8 0 2.017470 1.166127 -0.255334 20 8 0 2.017346 -1.166179 -0.255638 21 6 0 2.634873 -0.000139 0.363222 22 1 0 2.385623 -0.000265 1.431604 23 1 0 3.704134 -0.000164 0.114160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341471 0.000000 3 C 2.439767 2.841025 0.000000 4 C 1.461768 2.439767 1.341471 0.000000 5 H 1.087482 2.129567 3.388782 2.181265 0.000000 6 H 2.181265 3.388782 2.129567 1.087482 2.445873 7 C 3.494360 3.306021 3.840453 3.765055 4.024645 8 H 3.217944 3.107609 4.229785 3.819899 3.489956 9 C 3.765103 3.840516 3.306021 3.494368 4.414322 10 H 3.819977 4.229873 3.107661 3.217995 4.389647 11 H 3.444580 3.929942 1.089062 2.128118 4.301480 12 H 2.128118 1.089062 3.929942 3.444580 2.495499 13 C 2.918216 2.574941 1.499149 2.502180 4.003685 14 H 3.685986 3.311164 2.124161 3.204205 4.746150 15 H 3.706600 3.318525 2.131639 3.226545 4.767227 16 C 2.502180 1.499149 2.574941 2.918216 3.500889 17 H 3.204191 2.124160 3.311146 3.685964 4.119639 18 H 3.226558 2.131640 3.318544 3.706622 4.142170 19 O 4.748869 4.563168 3.767767 4.375190 5.555969 20 O 4.375169 3.767750 4.563089 4.748811 5.016368 21 C 5.103527 4.553999 4.553963 5.103508 5.905907 22 H 5.182103 4.450124 4.450074 5.182079 6.094009 23 H 6.112885 5.585060 5.585037 6.112871 6.852634 6 7 8 9 10 6 H 0.000000 7 C 4.414268 0.000000 8 H 4.389569 1.068380 0.000000 9 C 4.024630 1.344425 2.244536 0.000000 10 H 3.489975 2.244536 2.898270 1.068379 0.000000 11 H 2.495499 4.533576 5.040839 3.715673 3.296195 12 H 4.301480 3.715704 3.296177 4.533654 5.040933 13 C 3.500889 3.678042 4.196510 3.384408 3.624930 14 H 4.119651 3.356495 4.117123 2.865873 3.220173 15 H 4.142158 4.762337 5.284221 4.429341 4.617863 16 C 4.003685 3.384369 3.624846 3.678081 4.196582 17 H 4.746123 2.865810 3.220067 3.356508 4.117161 18 H 4.767253 4.429297 4.617776 4.762371 5.284295 19 O 5.016365 2.260985 3.322636 1.405860 2.068878 20 O 5.555908 1.405860 2.068879 2.260985 3.322636 21 C 5.905874 2.290899 3.262837 2.290899 3.262837 22 H 6.093971 3.012087 3.915375 3.012086 3.915375 23 H 6.852608 2.984779 3.891960 2.984779 3.891959 11 12 13 14 15 11 H 0.000000 12 H 5.018746 0.000000 13 C 2.190661 3.541392 0.000000 14 H 2.504134 4.203318 1.113707 0.000000 15 H 2.501253 4.205167 1.109795 1.773452 0.000000 16 C 3.541392 2.190661 1.542708 2.177999 2.178134 17 H 4.203296 2.504145 2.177999 2.270901 2.883722 18 H 4.205189 2.501243 2.178133 2.883701 2.276920 19 O 3.994365 5.259350 3.441995 2.538063 4.303922 20 O 5.259256 3.994382 3.930001 3.426048 4.881966 21 C 5.000998 5.001061 3.815103 2.958886 4.625477 22 H 4.902060 4.902144 3.407206 2.535372 4.022927 23 H 5.955889 5.955932 4.893141 3.983957 5.668581 16 17 18 19 20 16 C 0.000000 17 H 1.113708 0.000000 18 H 1.109795 1.773452 0.000000 19 O 3.930067 3.426099 4.882022 0.000000 20 O 3.441929 2.537976 4.303840 2.332306 0.000000 21 C 3.815109 2.958887 4.625465 1.457386 1.457386 22 H 3.407226 2.535413 4.022929 2.083691 2.083691 23 H 4.893138 3.983942 5.668557 2.083649 2.083649 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): 1.8012415 0.7890527 0.7543288 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5250359092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582389972113E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000356260 -0.000012879 0.000095486 2 6 -0.000213044 0.000018459 -0.000034452 3 6 -0.000213018 -0.000018434 -0.000034510 4 6 -0.000356221 0.000012866 0.000095458 5 1 -0.000035183 0.000002840 0.000023918 6 1 -0.000035179 -0.000002842 0.000023903 7 6 0.000130936 -0.000000886 0.000137651 8 1 0.000008055 0.000002326 0.000019879 9 6 0.000130924 0.000000849 0.000137663 10 1 0.000008054 -0.000002333 0.000019882 11 1 -0.000017037 -0.000001879 -0.000002197 12 1 -0.000017044 0.000001881 -0.000002186 13 6 -0.000036912 0.000006923 -0.000152404 14 1 -0.000014700 -0.000001869 -0.000024827 15 1 0.000013547 -0.000002244 -0.000018163 16 6 -0.000036860 -0.000006887 -0.000152439 17 1 -0.000014714 0.000001889 -0.000024841 18 1 0.000013571 0.000002249 -0.000018183 19 8 0.000329396 -0.000006766 0.000005370 20 8 0.000329415 0.000006737 0.000005342 21 6 0.000325852 -0.000000003 -0.000073778 22 1 0.000039654 -0.000000001 -0.000010885 23 1 0.000016766 0.000000002 -0.000015688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356260 RMS 0.000109448 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 = 0.019723434 at pt 191 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.33782 # 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 -2.337352 -0.730714 -0.604841 2 6 0 -1.700677 -1.420513 0.353471 3 6 0 -1.700546 1.420517 0.353887 4 6 0 -2.337280 0.731057 -0.604629 5 1 0 -2.884545 -1.222619 -1.405624 6 1 0 -2.884417 1.223248 -1.405275 7 6 0 1.123774 -0.672064 -1.211679 8 1 0 0.606087 -1.448869 -1.731357 9 6 0 1.123844 0.672357 -1.211503 10 1 0 0.606241 1.449352 -1.730980 11 1 0 -1.699442 2.509374 0.374943 12 1 0 -1.699681 -2.509377 0.374212 13 6 0 -0.934119 0.771158 1.466702 14 1 0 0.117237 1.135108 1.415778 15 1 0 -1.334224 1.138085 2.434668 16 6 0 -0.934172 -0.771552 1.466463 17 1 0 0.117158 -1.135559 1.415391 18 1 0 -1.334268 -1.138751 2.434329 19 8 0 2.028042 1.166120 -0.254919 20 8 0 2.027918 -1.166173 -0.255224 21 6 0 2.648762 -0.000139 0.360369 22 1 0 2.405029 -0.000266 1.430025 23 1 0 3.716685 -0.000163 0.105652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341469 0.000000 3 C 2.439770 2.841030 0.000000 4 C 1.461772 2.439770 1.341469 0.000000 5 H 1.087495 2.129582 3.388791 2.181271 0.000000 6 H 2.181271 3.388791 2.129582 1.087495 2.445868 7 C 3.514411 3.314724 3.847944 3.783669 4.050598 8 H 3.232432 3.109417 4.231096 3.832102 3.513090 9 C 3.783719 3.848009 3.314720 3.514417 4.437996 10 H 3.832182 4.231186 3.109464 3.232480 4.408046 11 H 3.444572 3.929946 1.089061 2.128100 4.301472 12 H 2.128100 1.089061 3.929946 3.444572 2.495488 13 C 2.918213 2.574940 1.499144 2.502175 4.003694 14 H 3.686353 3.311270 2.124477 3.204677 4.746565 15 H 3.706385 3.318447 2.131574 3.226317 4.766997 16 C 2.502175 1.499144 2.574941 2.918213 3.500900 17 H 3.204661 2.124476 3.311247 3.686326 4.120185 18 H 3.226333 2.131576 3.318470 3.706411 4.141935 19 O 4.772535 4.578663 3.786519 4.400865 5.582446 20 O 4.400846 3.786506 4.578583 4.772476 5.045682 21 C 5.130955 4.575493 4.575455 5.130934 5.935544 22 H 5.211949 4.475812 4.475762 5.211924 6.124920 23 H 6.139208 5.605946 5.605921 6.139192 6.881468 6 7 8 9 10 6 H 0.000000 7 C 4.437937 0.000000 8 H 4.407965 1.068406 0.000000 9 C 4.050579 1.344421 2.244531 0.000000 10 H 3.513104 2.244531 2.898221 1.068406 0.000000 11 H 2.495488 4.539765 5.041791 3.723223 3.297686 12 H 4.301472 3.723259 3.297675 4.539847 5.041888 13 C 3.500900 3.673083 4.186686 3.379017 3.613561 14 H 4.120199 3.344027 4.101265 2.851316 3.199994 15 H 4.141922 4.755443 5.273794 4.421941 4.605965 16 C 4.003694 3.378976 3.613476 3.673119 4.186756 17 H 4.746534 2.851244 3.199881 3.344031 4.101294 18 H 4.767029 4.421893 4.605876 4.755472 5.273864 19 O 5.045675 2.260976 3.322648 1.405854 2.068935 20 O 5.582383 1.405855 2.068935 2.260976 3.322648 21 C 5.935508 2.290940 3.262922 2.290940 3.262922 22 H 6.124880 3.011898 3.915225 3.011897 3.915225 23 H 6.881438 2.984963 3.892195 2.984963 3.892194 11 12 13 14 15 11 H 0.000000 12 H 5.018751 0.000000 13 C 2.190674 3.541402 0.000000 14 H 2.504450 4.203370 1.113733 0.000000 15 H 2.501257 4.205118 1.109810 1.773382 0.000000 16 C 3.541402 2.190674 1.542710 2.177931 2.178113 17 H 4.203344 2.504463 2.177932 2.270667 2.883555 18 H 4.205144 2.501245 2.178112 2.883530 2.276835 19 O 4.011882 5.272665 3.448822 2.538379 4.305752 20 O 5.272568 4.011905 3.935981 3.426200 4.883556 21 C 5.020433 5.020500 3.828304 2.968383 4.632758 22 H 4.925259 4.925345 3.427295 2.554069 4.035736 23 H 5.975344 5.975391 4.906870 3.995160 5.677289 16 17 18 19 20 16 C 0.000000 17 H 1.113734 0.000000 18 H 1.109809 1.773382 0.000000 19 O 3.936044 3.426242 4.883607 0.000000 20 O 3.448755 2.538286 4.305664 2.332293 0.000000 21 C 3.828307 2.968378 4.632740 1.457407 1.457407 22 H 3.427313 2.554106 4.035730 2.083654 2.083654 23 H 4.906865 3.995139 5.677257 2.083686 2.083686 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): 1.8077428 0.7836954 0.7483139 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2366181670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583052492335E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324901 -0.000013705 0.000092052 2 6 -0.000193749 0.000019584 -0.000034541 3 6 -0.000193719 -0.000019561 -0.000034606 4 6 -0.000324861 0.000013689 0.000092022 5 1 -0.000031401 0.000002986 0.000023649 6 1 -0.000031399 -0.000002987 0.000023634 7 6 0.000120277 -0.000000848 0.000127113 8 1 0.000007740 0.000002288 0.000018397 9 6 0.000120269 0.000000818 0.000127129 10 1 0.000007739 -0.000002293 0.000018400 11 1 -0.000015319 -0.000001985 -0.000002230 12 1 -0.000015326 0.000001987 -0.000002220 13 6 -0.000030844 0.000007111 -0.000144502 14 1 -0.000014620 -0.000001824 -0.000022994 15 1 0.000013208 -0.000002319 -0.000018337 16 6 -0.000030803 -0.000007082 -0.000144533 17 1 -0.000014637 0.000001842 -0.000023007 18 1 0.000013231 0.000002326 -0.000018357 19 8 0.000297172 -0.000006760 0.000007163 20 8 0.000297189 0.000006738 0.000007135 21 6 0.000294479 -0.000000005 -0.000066497 22 1 0.000036202 -0.000000001 -0.000010821 23 1 0.000014071 0.000000003 -0.000014046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324901 RMS 0.000099882 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 = 0.022498382 at pt 191 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.59555 # 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 -2.352971 -0.730716 -0.601359 2 6 0 -1.709347 -1.420515 0.352296 3 6 0 -1.709213 1.420519 0.352710 4 6 0 -2.352897 0.731059 -0.601150 5 1 0 -2.905808 -1.222619 -1.398275 6 1 0 -2.905676 1.223246 -1.397930 7 6 0 1.129017 -0.672064 -1.206213 8 1 0 0.608499 -1.448844 -1.723145 9 6 0 1.129087 0.672355 -1.206037 10 1 0 0.608652 1.449326 -1.722766 11 1 0 -1.707889 2.509377 0.373672 12 1 0 -1.708132 -2.509379 0.372945 13 6 0 -0.935279 0.771161 1.460308 14 1 0 0.115792 1.135017 1.402784 15 1 0 -1.329028 1.138031 2.430918 16 6 0 -0.935330 -0.771552 1.460068 17 1 0 0.115716 -1.135461 1.402389 18 1 0 -1.329064 -1.138699 2.430579 19 8 0 2.038524 1.166114 -0.254440 20 8 0 2.038401 -1.166167 -0.254745 21 6 0 2.662520 -0.000140 0.357587 22 1 0 2.424268 -0.000267 1.428479 23 1 0 3.729086 -0.000162 0.097263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341467 0.000000 3 C 2.439772 2.841035 0.000000 4 C 1.461776 2.439772 1.341467 0.000000 5 H 1.087507 2.129596 3.388800 2.181279 0.000000 6 H 2.181279 3.388801 2.129596 1.087507 2.445865 7 C 3.534619 3.323468 3.855476 3.802444 4.076740 8 H 3.247217 3.111377 4.232519 3.844570 3.536534 9 C 3.802496 3.855543 3.323461 3.534622 4.461868 10 H 3.844652 4.232610 3.111419 3.247261 4.426739 11 H 3.444564 3.929951 1.089060 2.128081 4.301465 12 H 2.128081 1.089060 3.929951 3.444564 2.495476 13 C 2.918211 2.574940 1.499138 2.502171 4.003703 14 H 3.686780 3.311405 2.124809 3.205208 4.747046 15 H 3.706127 3.318353 2.131498 3.226045 4.766720 16 C 2.502170 1.499138 2.574940 2.918211 3.500910 17 H 3.205190 2.124807 3.311379 3.686749 4.120791 18 H 3.226063 2.131501 3.318380 3.706158 4.141653 19 O 4.796201 4.594052 3.805113 4.426517 5.608994 20 O 4.426500 3.805102 4.593970 4.796140 5.075042 21 C 5.158340 4.596816 4.596776 5.158317 5.965215 22 H 5.241737 4.501338 4.501286 5.241711 6.155842 23 H 6.165485 5.626633 5.626605 6.165467 6.910344 6 7 8 9 10 6 H 0.000000 7 C 4.461805 0.000000 8 H 4.426653 1.068432 0.000000 9 C 4.076716 1.344419 2.244527 0.000000 10 H 3.536542 2.244527 2.898170 1.068431 0.000000 11 H 2.495476 4.545947 5.042798 3.730759 3.299261 12 H 4.301465 3.730802 3.299259 4.546035 5.042900 13 C 3.500910 3.668045 4.176847 3.373539 3.602165 14 H 4.120807 3.331521 4.085405 2.836682 3.179743 15 H 4.141637 4.748384 5.263285 4.414365 4.593974 16 C 4.003703 3.373497 3.602080 3.668079 4.176914 17 H 4.747009 2.836604 3.179624 3.331517 4.085426 18 H 4.766757 4.414314 4.593883 4.748410 5.263353 19 O 5.075031 2.260967 3.322660 1.405848 2.068991 20 O 5.608927 1.405848 2.068991 2.260967 3.322660 21 C 5.965176 2.290979 3.263004 2.290979 3.263004 22 H 6.155800 3.011742 3.915115 3.011741 3.915115 23 H 6.910311 2.985107 3.892381 2.985107 3.892381 11 12 13 14 15 11 H 0.000000 12 H 5.018756 0.000000 13 C 2.190685 3.541412 0.000000 14 H 2.504746 4.203438 1.113756 0.000000 15 H 2.501277 4.205065 1.109826 1.773295 0.000000 16 C 3.541412 2.190685 1.542713 2.177877 2.178085 17 H 4.203408 2.504761 2.177878 2.270478 2.883388 18 H 4.205096 2.501263 2.178085 2.883358 2.276730 19 O 4.029204 5.285858 3.455409 2.538553 4.307242 20 O 5.285757 4.029234 3.941753 3.426263 4.884843 21 C 5.039683 5.039754 3.841231 2.977724 4.639676 22 H 4.948298 4.948386 3.447125 2.572662 4.048189 23 H 5.994571 5.994624 4.920278 4.006108 5.685591 16 17 18 19 20 16 C 0.000000 17 H 1.113757 0.000000 18 H 1.109826 1.773295 0.000000 19 O 3.941813 3.426298 4.884888 0.000000 20 O 3.455341 2.538455 4.307150 2.332281 0.000000 21 C 3.841233 2.977714 4.639650 1.457428 1.457428 22 H 3.447140 2.572695 4.048176 2.083617 2.083617 23 H 4.920270 4.006083 5.685552 2.083722 2.083722 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): 1.8143771 0.7784115 0.7423806 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9528540255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583655570525E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294035 -0.000014303 0.000088409 2 6 -0.000176204 0.000020389 -0.000033216 3 6 -0.000176171 -0.000020370 -0.000033289 4 6 -0.000293993 0.000014286 0.000088382 5 1 -0.000027659 0.000003085 0.000023141 6 1 -0.000027657 -0.000003086 0.000023125 7 6 0.000112045 -0.000000799 0.000114067 8 1 0.000007589 0.000002173 0.000016559 9 6 0.000112035 0.000000777 0.000114083 10 1 0.000007589 -0.000002177 0.000016564 11 1 -0.000013779 -0.000002058 -0.000002148 12 1 -0.000013785 0.000002060 -0.000002137 13 6 -0.000027710 0.000007186 -0.000134176 14 1 -0.000014582 -0.000001762 -0.000020910 15 1 0.000012464 -0.000002356 -0.000018155 16 6 -0.000027679 -0.000007162 -0.000134201 17 1 -0.000014601 0.000001778 -0.000020921 18 1 0.000012485 0.000002362 -0.000018176 19 8 0.000267620 -0.000006525 0.000007373 20 8 0.000267631 0.000006508 0.000007338 21 6 0.000263979 -0.000000005 -0.000059020 22 1 0.000032569 -0.000000001 -0.000010421 23 1 0.000011848 0.000000002 -0.000012272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294035 RMS 0.000090640 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 = 0.025305850 at pt 191 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 11.85329 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368649 -0.730719 -0.597749 2 6 0 -1.718011 -1.420517 0.351132 3 6 0 -1.717875 1.420522 0.351543 4 6 0 -2.368573 0.731061 -0.597542 5 1 0 -2.927154 -1.222620 -1.390720 6 1 0 -2.927017 1.223245 -1.390379 7 6 0 1.134444 -0.672063 -1.200890 8 1 0 0.611223 -1.448820 -1.715175 9 6 0 1.134514 0.672354 -1.200713 10 1 0 0.611375 1.449301 -1.714794 11 1 0 -1.716284 2.509380 0.372377 12 1 0 -1.716533 -2.509382 0.371656 13 6 0 -0.936439 0.771163 1.453853 14 1 0 0.114295 1.134947 1.389749 15 1 0 -1.323818 1.137968 2.427069 16 6 0 -0.936489 -0.771552 1.453612 17 1 0 0.114220 -1.135385 1.389347 18 1 0 -1.323845 -1.138637 2.426731 19 8 0 2.048963 1.166108 -0.253943 20 8 0 2.048841 -1.166162 -0.254250 21 6 0 2.676127 -0.000140 0.354898 22 1 0 2.443201 -0.000269 1.426963 23 1 0 3.741345 -0.000161 0.089135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341464 0.000000 3 C 2.439774 2.841039 0.000000 4 C 1.461780 2.439775 1.341464 0.000000 5 H 1.087518 2.129609 3.388810 2.181287 0.000000 6 H 2.181287 3.388810 2.129609 1.087518 2.445865 7 C 3.555120 3.332485 3.863248 3.821507 4.103136 8 H 3.262506 3.113801 4.234282 3.857482 3.560414 9 C 3.821561 3.863318 3.332473 3.555120 4.485997 10 H 3.857566 4.234376 3.113837 3.262547 4.445826 11 H 3.444556 3.929955 1.089059 2.128061 4.301458 12 H 2.128061 1.089059 3.929955 3.444556 2.495461 13 C 2.918209 2.574938 1.499132 2.502166 4.003712 14 H 3.687258 3.311566 2.125152 3.205789 4.747582 15 H 3.705832 3.318245 2.131414 3.225733 4.766400 16 C 2.502166 1.499132 2.574939 2.918209 3.500919 17 H 3.205768 2.125150 3.311535 3.687222 4.121449 18 H 3.225754 2.131416 3.318276 3.705867 4.141326 19 O 4.819902 4.609429 3.823664 4.452185 5.635603 20 O 4.452170 3.823658 4.609346 4.819840 5.104437 21 C 5.185658 4.618001 4.617959 5.185634 5.994864 22 H 5.271330 4.526611 4.526558 5.271303 6.186614 23 H 6.191733 5.647179 5.647148 6.191713 6.939255 6 7 8 9 10 6 H 0.000000 7 C 4.485929 0.000000 8 H 4.445735 1.068457 0.000000 9 C 4.103107 1.344417 2.244523 0.000000 10 H 3.560416 2.244523 2.898121 1.068457 0.000000 11 H 2.495461 4.552296 5.044057 3.738493 3.301219 12 H 4.301458 3.738544 3.301228 4.552390 5.044165 13 C 3.500919 3.663212 4.167292 3.368283 3.591090 14 H 4.121467 3.319248 4.069809 2.822292 3.159762 15 H 4.141308 4.741450 5.253003 4.406925 4.582240 16 C 4.003712 3.368240 3.591005 3.663244 4.167358 17 H 4.747540 2.822207 3.159638 3.319236 4.069822 18 H 4.766443 4.406871 4.582149 4.741473 5.253068 19 O 5.104423 2.260958 3.322672 1.405840 2.069044 20 O 5.635532 1.405840 2.069045 2.260958 3.322671 21 C 5.994822 2.291015 3.263083 2.291014 3.263082 22 H 6.186570 3.011606 3.915032 3.011605 3.915032 23 H 6.939217 2.985223 3.892533 2.985223 3.892533 11 12 13 14 15 11 H 0.000000 12 H 5.018762 0.000000 13 C 2.190696 3.541422 0.000000 14 H 2.505022 4.203519 1.113773 0.000000 15 H 2.501312 4.205010 1.109845 1.773191 0.000000 16 C 3.541422 2.190696 1.542715 2.177835 2.178052 17 H 4.203485 2.505039 2.177836 2.270332 2.883219 18 H 4.205045 2.501295 2.178051 2.883186 2.276605 19 O 4.046449 5.299015 3.461962 2.538826 4.308627 20 O 5.298910 4.046485 3.947499 3.426413 4.886032 21 C 5.058782 5.058858 3.853991 2.987026 4.646369 22 H 4.971098 4.971188 3.466670 2.591121 4.060323 23 H 6.013630 6.013688 4.933464 4.016910 5.693606 16 17 18 19 20 16 C 0.000000 17 H 1.113774 0.000000 18 H 1.109845 1.773191 0.000000 19 O 3.947556 3.426442 4.886072 0.000000 20 O 3.461893 2.538723 4.308530 2.332270 0.000000 21 C 3.853991 2.987011 4.646337 1.457449 1.457449 22 H 3.466683 2.591150 4.060302 2.083579 2.083579 23 H 4.933455 4.016880 5.693561 2.083757 2.083757 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): 1.8210639 0.7731541 0.7364998 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6695809911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584200487855E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263708 -0.000014683 0.000084398 2 6 -0.000159998 0.000020867 -0.000030790 3 6 -0.000159963 -0.000020854 -0.000030866 4 6 -0.000263664 0.000014662 0.000084368 5 1 -0.000023994 0.000003135 0.000022391 6 1 -0.000023994 -0.000003135 0.000022375 7 6 0.000105417 -0.000000758 0.000099317 8 1 0.000007517 0.000001995 0.000014462 9 6 0.000105407 0.000000749 0.000099342 10 1 0.000007518 -0.000001999 0.000014466 11 1 -0.000012383 -0.000002105 -0.000001976 12 1 -0.000012390 0.000002105 -0.000001963 13 6 -0.000026653 0.000007162 -0.000122049 14 1 -0.000014533 -0.000001690 -0.000018675 15 1 0.000011426 -0.000002354 -0.000017671 16 6 -0.000026628 -0.000007143 -0.000122068 17 1 -0.000014552 0.000001704 -0.000018685 18 1 0.000011445 0.000002362 -0.000017691 19 8 0.000240188 -0.000006075 0.000006442 20 8 0.000240200 0.000006058 0.000006403 21 6 0.000234429 -0.000000005 -0.000051391 22 1 0.000028826 -0.000000001 -0.000009688 23 1 0.000010085 0.000000002 -0.000010449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263708 RMS 0.000081677 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 = 0.028168030 at pt 143 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 12.11102 # 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 -2.384379 -0.730722 -0.593998 2 6 0 -1.726721 -1.420519 0.350026 3 6 0 -1.726581 1.420524 0.350435 4 6 0 -2.384301 0.731063 -0.593793 5 1 0 -2.948533 -1.222622 -1.382975 6 1 0 -2.948391 1.223245 -1.382640 7 6 0 1.140166 -0.672063 -1.195825 8 1 0 0.614415 -1.448796 -1.707610 9 6 0 1.140236 0.672354 -1.195646 10 1 0 0.614566 1.449277 -1.707226 11 1 0 -1.724687 2.509384 0.371110 12 1 0 -1.724942 -2.509384 0.370395 13 6 0 -0.937700 0.771164 1.447419 14 1 0 0.112647 1.134895 1.376793 15 1 0 -1.318730 1.137897 2.423189 16 6 0 -0.937747 -0.771552 1.447178 17 1 0 0.112574 -1.135327 1.376384 18 1 0 -1.318749 -1.138566 2.422852 19 8 0 2.059403 1.166103 -0.253469 20 8 0 2.059282 -1.166158 -0.253778 21 6 0 2.689561 -0.000140 0.352331 22 1 0 2.461692 -0.000271 1.425484 23 1 0 3.753473 -0.000160 0.081408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341461 0.000000 3 C 2.439777 2.841043 0.000000 4 C 1.461785 2.439777 1.341461 0.000000 5 H 1.087529 2.129621 3.388819 2.181296 0.000000 6 H 2.181296 3.388820 2.129621 1.087529 2.445867 7 C 3.576040 3.341988 3.871445 3.840974 4.129843 8 H 3.278495 3.116983 4.236603 3.871004 3.584849 9 C 3.841031 3.871519 3.341970 3.576036 4.510439 10 H 3.871091 4.236701 3.117012 3.278532 4.465407 11 H 3.444548 3.929960 1.089058 2.128040 4.301451 12 H 2.128040 1.089058 3.929959 3.444548 2.495444 13 C 2.918207 2.574937 1.499125 2.502161 4.003719 14 H 3.687775 3.311746 2.125502 3.206406 4.748161 15 H 3.705505 3.318124 2.131321 3.225389 4.766046 16 C 2.502161 1.499125 2.574937 2.918207 3.500927 17 H 3.206383 2.125500 3.311712 3.687736 4.122143 18 H 3.225413 2.131324 3.318159 3.705544 4.140964 19 O 4.843667 4.624884 3.842279 4.477900 5.662263 20 O 4.477888 3.842277 4.624798 4.843602 5.133857 21 C 5.212884 4.639076 4.639031 5.212858 6.024439 22 H 5.300592 4.551540 4.551486 5.300564 6.217083 23 H 6.217968 5.667636 5.667602 6.217946 6.968194 6 7 8 9 10 6 H 0.000000 7 C 4.510365 0.000000 8 H 4.465310 1.068481 0.000000 9 C 4.129809 1.344417 2.244520 0.000000 10 H 3.584845 2.244520 2.898073 1.068481 0.000000 11 H 2.495444 4.558978 5.045757 3.746624 3.303848 12 H 4.301451 3.746685 3.303869 4.559078 5.045871 13 C 3.500927 3.658849 4.158304 3.363536 3.580664 14 H 4.122163 3.307455 4.054722 2.808438 3.140371 15 H 4.140943 4.734912 5.243236 4.399910 4.571096 16 C 4.003720 3.363493 3.580580 3.658879 4.158367 17 H 4.748113 2.808348 3.140243 3.307437 4.054728 18 H 4.766094 4.399854 4.571004 4.734931 5.243299 19 O 5.133838 2.260948 3.322682 1.405829 2.069094 20 O 5.662187 1.405829 2.069094 2.260948 3.322681 21 C 6.024392 2.291046 3.263157 2.291046 3.263156 22 H 6.217037 3.011477 3.914963 3.011477 3.914962 23 H 6.968152 2.985322 3.892662 2.985322 3.892661 11 12 13 14 15 11 H 0.000000 12 H 5.018768 0.000000 13 C 2.190707 3.541431 0.000000 14 H 2.505277 4.203611 1.113785 0.000000 15 H 2.501360 4.204953 1.109866 1.773075 0.000000 16 C 3.541431 2.190707 1.542717 2.177802 2.178013 17 H 4.203572 2.505297 2.177804 2.270222 2.883050 18 H 4.204993 2.501342 2.178012 2.883012 2.276463 19 O 4.063722 5.312221 3.468663 2.539407 4.310113 20 O 5.312110 4.063767 3.953377 3.426804 4.887308 21 C 5.077760 5.077842 3.866672 2.996383 4.652954 22 H 4.993579 4.993673 3.485894 2.609402 4.072153 23 H 6.032576 6.032641 4.946517 4.027652 5.701434 16 17 18 19 20 16 C 0.000000 17 H 1.113786 0.000000 18 H 1.109866 1.773074 0.000000 19 O 3.953431 3.426827 4.887342 0.000000 20 O 3.468594 2.539301 4.310012 2.332261 0.000000 21 C 3.866670 2.996364 4.652916 1.457469 1.457470 22 H 3.485905 2.609428 4.072124 2.083542 2.083542 23 H 4.946506 4.027618 5.701383 2.083791 2.083791 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): 1.8277231 0.7678831 0.7306472 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3830447739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584688640304E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234079 -0.000014829 0.000079916 2 6 -0.000144781 0.000021031 -0.000027604 3 6 -0.000144748 -0.000021023 -0.000027687 4 6 -0.000234030 0.000014808 0.000079888 5 1 -0.000020454 0.000003141 0.000021422 6 1 -0.000020454 -0.000003142 0.000021405 7 6 0.000099603 -0.000000719 0.000083704 8 1 0.000007444 0.000001762 0.000012215 9 6 0.000099598 0.000000717 0.000083729 10 1 0.000007442 -0.000001763 0.000012220 11 1 -0.000011100 -0.000002120 -0.000001736 12 1 -0.000011106 0.000002120 -0.000001722 13 6 -0.000026796 0.000007054 -0.000108834 14 1 -0.000014427 -0.000001618 -0.000016398 15 1 0.000010221 -0.000002322 -0.000016956 16 6 -0.000026780 -0.000007042 -0.000108849 17 1 -0.000014447 0.000001631 -0.000016405 18 1 0.000010238 0.000002330 -0.000016976 19 8 0.000214447 -0.000005437 0.000004864 20 8 0.000214460 0.000005427 0.000004821 21 6 0.000205954 -0.000000008 -0.000043716 22 1 0.000025065 -0.000000002 -0.000008656 23 1 0.000008733 0.000000002 -0.000008645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234079 RMS 0.000072996 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 = 0.031138882 at pt 143 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.36875 # 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 -2.400155 -0.730725 -0.590097 2 6 0 -1.735517 -1.420521 0.349024 3 6 0 -1.735374 1.420526 0.349428 4 6 0 -2.400074 0.731065 -0.589894 5 1 0 -2.969903 -1.222625 -1.375057 6 1 0 -2.969754 1.223246 -1.374727 7 6 0 1.146282 -0.672064 -1.191123 8 1 0 0.618214 -1.448773 -1.700601 9 6 0 1.146351 0.672355 -1.190943 10 1 0 0.618364 1.449255 -1.700214 11 1 0 -1.733148 2.509387 0.369920 12 1 0 -1.733411 -2.509388 0.369213 13 6 0 -0.939138 0.771166 1.441077 14 1 0 0.110776 1.134857 1.364007 15 1 0 -1.313869 1.137820 2.419337 16 6 0 -0.939185 -0.771552 1.440834 17 1 0 0.110704 -1.135284 1.363592 18 1 0 -1.313882 -1.138489 2.419001 19 8 0 2.069872 1.166099 -0.253051 20 8 0 2.069751 -1.166155 -0.253363 21 6 0 2.702792 -0.000141 0.349920 22 1 0 2.479602 -0.000273 1.424057 23 1 0 3.765471 -0.000159 0.074222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341457 0.000000 3 C 2.439779 2.841047 0.000000 4 C 1.461791 2.439780 1.341457 0.000000 5 H 1.087539 2.129630 3.388829 2.181305 0.000000 6 H 2.181305 3.388829 2.129630 1.087539 2.445871 7 C 3.597483 3.352165 3.880229 3.860944 4.156913 8 H 3.295354 3.121188 4.239679 3.885283 3.609945 9 C 3.861004 3.880309 3.352141 3.597476 4.535239 10 H 3.885374 4.239781 3.121208 3.295386 4.485569 11 H 3.444541 3.929964 1.089056 2.128018 4.301445 12 H 2.128018 1.089056 3.929964 3.444541 2.495426 13 C 2.918204 2.574935 1.499119 2.502155 4.003726 14 H 3.688319 3.311940 2.125853 3.207046 4.748766 15 H 3.705154 3.317995 2.131223 3.225021 4.765666 16 C 2.502155 1.499119 2.574935 2.918204 3.500933 17 H 3.207020 2.125851 3.311902 3.688274 4.122859 18 H 3.225048 2.131226 3.318034 3.705199 4.140576 19 O 4.867513 4.640484 3.861038 4.503680 5.688957 20 O 4.503670 3.861042 4.640394 4.867446 5.163284 21 C 5.239986 4.660051 4.660002 5.239957 6.053882 22 H 5.329390 4.576028 4.575972 5.329361 6.247102 23 H 6.244196 5.688041 5.688004 6.244172 6.997149 6 7 8 9 10 6 H 0.000000 7 C 4.535159 0.000000 8 H 4.485465 1.068504 0.000000 9 C 4.156872 1.344419 2.244519 0.000000 10 H 3.609933 2.244518 2.898028 1.068504 0.000000 11 H 2.495426 4.566137 5.048068 3.755329 3.307407 12 H 4.301445 3.755401 3.307442 4.566246 5.048190 13 C 3.500933 3.655183 4.150134 3.359547 3.571179 14 H 4.122881 3.296351 4.040354 2.795370 3.121849 15 H 4.140553 4.729001 5.234243 4.393571 4.560835 16 C 4.003726 3.359504 3.571097 3.655213 4.150195 17 H 4.748713 2.795275 3.121718 3.296327 4.040354 18 H 4.765720 4.393513 4.560745 4.729017 5.234303 19 O 5.163261 2.260938 3.322690 1.405815 2.069138 20 O 5.688876 1.405815 2.069139 2.260938 3.322690 21 C 6.053831 2.291074 3.263225 2.291073 3.263225 22 H 6.247054 3.011347 3.914896 3.011347 3.914895 23 H 6.997102 2.985415 3.892776 2.985416 3.892776 11 12 13 14 15 11 H 0.000000 12 H 5.018775 0.000000 13 C 2.190717 3.541439 0.000000 14 H 2.505513 4.203708 1.113791 0.000000 15 H 2.501420 4.204895 1.109888 1.772948 0.000000 16 C 3.541440 2.190717 1.542718 2.177778 2.177971 17 H 4.203665 2.505536 2.177779 2.270141 2.882882 18 H 4.204940 2.501400 2.177970 2.882840 2.276309 19 O 4.081112 5.325540 3.475656 2.540455 4.311863 20 O 5.325423 4.081166 3.959514 3.427554 4.888815 21 C 5.096636 5.096724 3.879329 3.005852 4.659508 22 H 5.015661 5.015758 3.504738 2.627444 4.083658 23 H 6.051452 6.051524 4.959494 4.038391 5.709138 16 17 18 19 20 16 C 0.000000 17 H 1.113792 0.000000 18 H 1.109888 1.772948 0.000000 19 O 3.959566 3.427570 4.888842 0.000000 20 O 3.475588 2.540347 4.311759 2.332254 0.000000 21 C 3.879325 3.005828 4.659464 1.457490 1.457490 22 H 3.504747 2.627467 4.083622 2.083505 2.083505 23 H 4.959482 4.038354 5.709081 2.083824 2.083824 21 22 23 21 C 0.000000 22 H 1.097080 0.000000 23 H 1.097859 1.864272 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8342789 0.7625683 0.7248062 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0902177920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585121796490E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205393 -0.000014765 0.000074973 2 6 -0.000130261 0.000020917 -0.000024026 3 6 -0.000130227 -0.000020911 -0.000024116 4 6 -0.000205347 0.000014741 0.000074947 5 1 -0.000017084 0.000003110 0.000020280 6 1 -0.000017085 -0.000003109 0.000020262 7 6 0.000093930 -0.000000672 0.000068077 8 1 0.000007296 0.000001486 0.000009934 9 6 0.000093926 0.000000678 0.000068100 10 1 0.000007297 -0.000001486 0.000009940 11 1 -0.000009902 -0.000002109 -0.000001461 12 1 -0.000009908 0.000002109 -0.000001446 13 6 -0.000027321 0.000006898 -0.000095292 14 1 -0.000014240 -0.000001556 -0.000014178 15 1 0.000008973 -0.000002269 -0.000016098 16 6 -0.000027312 -0.000006889 -0.000095306 17 1 -0.000014260 0.000001567 -0.000014184 18 1 0.000008989 0.000002277 -0.000016118 19 8 0.000190046 -0.000004658 0.000003099 20 8 0.000190054 0.000004651 0.000003046 21 6 0.000178728 -0.000000007 -0.000036123 22 1 0.000021377 -0.000000002 -0.000007386 23 1 0.000007725 0.000000002 -0.000006923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205393 RMS 0.000064636 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 = 0.034319618 at pt 286 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.62648 # 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 -2.415964 -0.730729 -0.586037 2 6 0 -1.744429 -1.420523 0.348159 3 6 0 -1.744282 1.420529 0.348558 4 6 0 -2.415880 0.731067 -0.585837 5 1 0 -2.991227 -1.222630 -1.366978 6 1 0 -2.991072 1.223247 -1.366654 7 6 0 1.152866 -0.672065 -1.186877 8 1 0 0.622732 -1.448752 -1.694285 9 6 0 1.152935 0.672357 -1.186694 10 1 0 0.622881 1.449235 -1.693893 11 1 0 -1.741705 2.509391 0.368847 12 1 0 -1.741977 -2.509391 0.368149 13 6 0 -0.940803 0.771167 1.434876 14 1 0 0.108636 1.134831 1.351451 15 1 0 -1.309298 1.137738 2.415561 16 6 0 -0.940848 -0.771551 1.434634 17 1 0 0.108564 -1.135253 1.351028 18 1 0 -1.309301 -1.138408 2.415227 19 8 0 2.080383 1.166096 -0.252710 20 8 0 2.080262 -1.166152 -0.253024 21 6 0 2.715781 -0.000142 0.347704 22 1 0 2.496795 -0.000275 1.422708 23 1 0 3.777330 -0.000159 0.067715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341453 0.000000 3 C 2.439782 2.841052 0.000000 4 C 1.461796 2.439782 1.341453 0.000000 5 H 1.087549 2.129638 3.388838 2.181315 0.000000 6 H 2.181315 3.388838 2.129638 1.087549 2.445877 7 C 3.619530 3.363159 3.889727 3.881491 4.184383 8 H 3.313222 3.126631 4.243670 3.900439 3.635788 9 C 3.881556 3.889812 3.363127 3.619519 4.560433 10 H 3.900535 4.243778 3.126643 3.313250 4.506386 11 H 3.444533 3.929969 1.089054 2.127997 4.301438 12 H 2.127996 1.089054 3.929969 3.444533 2.495405 13 C 2.918199 2.574933 1.499112 2.502148 4.003730 14 H 3.688872 3.312142 2.126199 3.207692 4.749382 15 H 3.704790 3.317860 2.131122 3.224639 4.765273 16 C 2.502148 1.499112 2.574933 2.918199 3.500936 17 H 3.207663 2.126196 3.312099 3.688823 4.123578 18 H 3.224669 2.131126 3.317903 3.704840 4.140174 19 O 4.891441 4.656268 3.879990 4.529526 5.715665 20 O 4.529519 3.879999 4.656174 4.891370 5.192695 21 C 5.266919 4.680914 4.680862 5.266888 6.083137 22 H 5.357594 4.599972 4.599914 5.357564 6.276534 23 H 6.270408 5.708407 5.708365 6.270381 7.026104 6 7 8 9 10 6 H 0.000000 7 C 4.560345 0.000000 8 H 4.506273 1.068526 0.000000 9 C 4.184335 1.344422 2.244519 0.000000 10 H 3.635769 2.244519 2.897987 1.068526 0.000000 11 H 2.495405 4.573891 5.051135 3.764750 3.312114 12 H 4.301438 3.764835 3.312165 4.574011 5.051267 13 C 3.500936 3.652391 4.142986 3.356506 3.562876 14 H 4.123603 3.286091 4.026872 2.783276 3.104419 15 H 4.140148 4.723896 5.226232 4.388099 4.551699 16 C 4.003730 3.356464 3.562796 3.652418 4.143045 17 H 4.749322 2.783176 3.104284 3.286061 4.026865 18 H 4.765332 4.388040 4.551610 4.723908 5.226289 19 O 5.192667 2.260927 3.322697 1.405797 2.069176 20 O 5.715578 1.405798 2.069176 2.260927 3.322697 21 C 6.083081 2.291097 3.263288 2.291097 3.263287 22 H 6.276482 3.011209 3.914823 3.011208 3.914823 23 H 7.026052 2.985510 3.892885 2.985510 3.892885 11 12 13 14 15 11 H 0.000000 12 H 5.018782 0.000000 13 C 2.190726 3.541447 0.000000 14 H 2.505730 4.203808 1.113792 0.000000 15 H 2.501488 4.204837 1.109912 1.772815 0.000000 16 C 3.541448 2.190727 1.542719 2.177758 2.177926 17 H 4.203760 2.505755 2.177760 2.270084 2.882716 18 H 4.204887 2.501466 2.177924 2.882669 2.276146 19 O 4.098674 5.339017 3.483027 2.542065 4.313978 20 O 5.338893 4.098739 3.965987 3.428728 4.890642 21 C 5.115406 5.115501 3.891975 3.015440 4.666054 22 H 5.037254 5.037354 3.523116 2.645155 4.094773 23 H 6.070278 6.070359 4.972409 4.049136 5.716728 16 17 18 19 20 16 C 0.000000 17 H 1.113793 0.000000 18 H 1.109912 1.772815 0.000000 19 O 3.966036 3.428739 4.890663 0.000000 20 O 3.482960 2.541954 4.313870 2.332248 0.000000 21 C 3.891969 3.015413 4.666003 1.457511 1.457511 22 H 3.523123 2.645176 4.094729 2.083470 2.083470 23 H 4.972396 4.049096 5.716664 2.083855 2.083855 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): 1.8406655 0.7571926 0.7189697 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7890944497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000199 0.000000 -0.000168 Rot= 1.000000 0.000000 -0.000092 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585502205664E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177938 -0.000014539 0.000069667 2 6 -0.000116231 0.000020605 -0.000020416 3 6 -0.000116197 -0.000020604 -0.000020513 4 6 -0.000177892 0.000014515 0.000069641 5 1 -0.000013921 0.000003052 0.000019036 6 1 -0.000013922 -0.000003050 0.000019016 7 6 0.000087875 -0.000000620 0.000053214 8 1 0.000007033 0.000001185 0.000007733 9 6 0.000087872 0.000000635 0.000053236 10 1 0.000007033 -0.000001186 0.000007738 11 1 -0.000008763 -0.000002079 -0.000001177 12 1 -0.000008770 0.000002078 -0.000001161 13 6 -0.000027541 0.000006718 -0.000082158 14 1 -0.000013971 -0.000001509 -0.000012099 15 1 0.000007793 -0.000002205 -0.000015198 16 6 -0.000027533 -0.000006716 -0.000082169 17 1 -0.000013994 0.000001519 -0.000012104 18 1 0.000007808 0.000002215 -0.000015220 19 8 0.000166740 -0.000003791 0.000001531 20 8 0.000166743 0.000003787 0.000001472 21 6 0.000152949 -0.000000009 -0.000028758 22 1 0.000017853 -0.000000001 -0.000005968 23 1 0.000006973 0.000000002 -0.000005341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177938 RMS 0.000056650 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 = 0.037920206 at pt 286 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.88420 # 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 -2.045089 -0.697307 -0.685814 2 6 0 -1.097043 -1.351055 0.113814 3 6 0 -1.096946 1.351071 0.114230 4 6 0 -2.045057 0.697636 -0.685579 5 1 0 -2.645474 -1.250631 -1.401058 6 1 0 -2.645437 1.251227 -1.400620 7 6 0 0.594873 -0.707459 -0.966957 8 1 0 0.364283 -1.409549 -1.747765 9 6 0 0.594976 0.707767 -0.966782 10 1 0 0.364391 1.410092 -1.747378 11 1 0 -0.953742 2.427797 0.026776 12 1 0 -0.953916 -2.427764 0.026016 13 6 0 -0.723001 0.770385 1.454873 14 1 0 0.268251 1.159498 1.764509 15 1 0 -1.443326 1.142808 2.212022 16 6 0 -0.723149 -0.770820 1.454669 17 1 0 0.267977 -1.160205 1.764337 18 1 0 -1.443651 -1.143311 2.211616 19 8 0 1.677626 1.164657 -0.179867 20 8 0 1.677404 -1.164695 -0.180078 21 6 0 2.340593 -0.000132 0.378048 22 1 0 2.198018 -0.000205 1.466410 23 1 0 3.382656 -0.000196 0.031303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401992 0.000000 3 C 2.394766 2.702126 0.000000 4 C 1.394944 2.394764 1.401994 0.000000 5 H 1.085451 2.168539 3.385689 2.160591 0.000000 6 H 2.160591 3.385691 2.168540 1.085451 2.501858 7 C 2.654910 2.108284 2.875546 3.003780 3.314111 8 H 2.727655 2.367355 3.636378 3.372446 3.033826 9 C 3.003851 2.875650 2.108323 2.654986 3.811093 10 H 3.372483 3.636448 2.367398 2.727718 4.032204 11 H 3.386015 3.782569 1.089721 2.166073 4.293192 12 H 2.166065 1.089723 3.782570 3.386012 2.506701 13 C 2.912830 2.537490 1.508097 2.516875 3.992086 14 H 3.847512 3.300257 2.150322 3.401123 4.931463 15 H 3.485053 3.277460 2.136372 2.992716 4.497561 16 C 2.516862 1.508099 2.537503 2.912810 3.475734 17 H 3.401145 2.150332 3.300360 3.847569 4.303034 18 H 2.992616 2.136369 3.277374 3.484898 3.808847 19 O 4.193030 3.756839 2.796335 3.785792 5.100403 20 O 3.785653 2.796186 3.756689 4.192913 4.492822 21 C 4.566406 3.702993 3.702975 4.566411 5.439654 22 H 4.808531 3.809427 3.809346 4.808505 5.765878 23 H 5.519116 4.679672 4.679704 5.519145 6.320886 6 7 8 9 10 6 H 0.000000 7 C 3.811053 0.000000 8 H 4.032202 1.075065 0.000000 9 C 3.314188 1.415226 2.268520 0.000000 10 H 3.033898 2.268524 2.819641 1.075063 0.000000 11 H 2.506713 3.635319 4.428478 2.518767 2.433274 12 H 4.293193 2.518768 2.433251 3.635418 4.428543 13 C 3.475746 3.128271 4.023828 2.757789 3.441811 14 H 4.303026 3.324623 4.352620 2.787609 3.522129 15 H 3.808938 4.205193 5.045978 3.801148 4.360749 16 C 3.992060 2.757802 3.441812 3.128433 4.023956 17 H 4.931525 2.787797 3.522259 3.324945 4.352915 18 H 4.497372 3.801168 4.360758 4.205319 5.046040 19 O 4.492950 2.301452 3.287812 1.414254 2.059591 20 O 5.100328 1.414254 2.059583 2.301448 3.287850 21 C 5.439674 2.314495 3.226661 2.314491 3.226692 22 H 5.765847 2.998592 3.959767 2.998564 3.959742 23 H 6.320947 3.044417 3.776498 3.044429 3.776579 11 12 13 14 15 11 H 0.000000 12 H 4.855560 0.000000 13 C 2.199935 3.510429 0.000000 14 H 2.474180 4.169472 1.108992 0.000000 15 H 2.581896 4.215107 1.109433 1.769192 0.000000 16 C 3.510441 2.199947 1.541205 2.192031 2.180415 17 H 4.169589 2.474164 2.192027 2.319703 2.903936 18 H 4.215014 2.581958 2.180420 2.904039 2.286119 19 O 2.926144 4.457902 2.931012 2.401450 3.932168 20 O 4.457770 2.926032 3.489920 3.342006 4.559130 21 C 4.107417 4.107447 3.337493 2.749840 4.357501 22 H 4.230996 4.231130 3.020975 2.271073 3.888676 23 H 4.969861 4.969806 4.413249 3.748121 5.417758 16 17 18 19 20 16 C 0.000000 17 H 1.108984 0.000000 18 H 1.109433 1.769184 0.000000 19 O 3.490200 3.342457 4.559416 0.000000 20 O 2.930902 2.401511 3.932129 2.329352 0.000000 21 C 3.337602 2.750147 4.357676 1.451732 1.451734 22 H 3.021125 2.271436 3.888930 2.082771 2.082786 23 H 4.413328 3.748367 5.417907 2.075718 2.075723 21 22 23 21 C 0.000000 22 H 1.097661 0.000000 23 H 1.098238 1.860887 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9036876 1.1010243 1.0259433 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5263524193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= 0.013017 0.000000 -0.004457 Rot= 0.999988 0.000000 0.004851 0.000001 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.670066696750E-02 A.U. after 18 cycles NFock= 17 Conv=0.26D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.73D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002467803 0.005256756 -0.002776795 2 6 0.015053863 0.002740887 -0.005189384 3 6 0.015053859 -0.002737815 -0.005190095 4 6 -0.002462907 -0.005252671 -0.002778973 5 1 -0.000577876 -0.000175849 0.000663245 6 1 -0.000577301 0.000175857 0.000663152 7 6 -0.011892987 -0.007619997 0.008279279 8 1 0.001246680 0.000757081 -0.000863272 9 6 -0.011898622 0.007610064 0.008279881 10 1 0.001247695 -0.000756161 -0.000862050 11 1 -0.000068771 -0.000069739 -0.000029429 12 1 -0.000066583 0.000070599 -0.000028897 13 6 -0.000558635 0.000125247 0.000746419 14 1 -0.000063477 -0.000040367 0.000226704 15 1 -0.000128257 0.000050886 -0.000123711 16 6 -0.000560200 -0.000123641 0.000742904 17 1 -0.000059716 0.000039692 0.000225419 18 1 -0.000128474 -0.000050586 -0.000123780 19 8 -0.000107325 -0.000431620 -0.000654474 20 8 -0.000097632 0.000433643 -0.000653915 21 6 -0.000800628 -0.000000741 -0.000463359 22 1 -0.000007282 -0.000001574 -0.000035240 23 1 -0.000077619 0.000000049 -0.000053629 ------------------------------------------------------------------- Cartesian Forces: Max 0.015053863 RMS 0.004086856 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 = 0.000016366 at pt 44 Maximum DWI gradient std dev = 0.025206355 at pt 30 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 0.25774 # 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 -2.047776 -0.691478 -0.688837 2 6 0 -1.080207 -1.347898 0.107841 3 6 0 -1.080109 1.347919 0.108257 4 6 0 -2.047739 0.691810 -0.688605 5 1 0 -2.653758 -1.253437 -1.392414 6 1 0 -2.653713 1.254034 -1.391978 7 6 0 0.581549 -0.715684 -0.957452 8 1 0 0.380496 -1.401643 -1.761995 9 6 0 0.581647 0.715983 -0.957274 10 1 0 0.380606 1.402193 -1.761602 11 1 0 -0.954929 2.427454 0.026583 12 1 0 -0.955085 -2.427415 0.025824 13 6 0 -0.723674 0.770524 1.455748 14 1 0 0.267626 1.158885 1.767592 15 1 0 -1.445005 1.143511 2.210576 16 6 0 -0.723821 -0.770957 1.455540 17 1 0 0.267366 -1.159588 1.767401 18 1 0 -1.445325 -1.144013 2.210170 19 8 0 1.677597 1.164309 -0.180403 20 8 0 1.677383 -1.164347 -0.180615 21 6 0 2.339692 -0.000132 0.377507 22 1 0 2.197927 -0.000218 1.466034 23 1 0 3.381720 -0.000193 0.030544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414840 0.000000 3 C 2.393925 2.695817 0.000000 4 C 1.383288 2.393921 1.414841 0.000000 5 H 1.085372 2.176178 3.390492 2.155596 0.000000 6 H 2.155594 3.390491 2.176177 1.085373 2.507472 7 C 2.643121 2.072673 2.855749 2.994407 3.308411 8 H 2.748182 2.373357 3.631983 3.380981 3.060270 9 C 2.994473 2.855842 2.072712 2.643187 3.812585 10 H 3.381023 3.632050 2.373395 2.748240 4.049202 11 H 3.381401 3.778304 1.089833 2.172139 4.295175 12 H 2.172140 1.089834 3.778303 3.381400 2.505017 13 C 2.913750 2.536076 1.508696 2.521427 3.991700 14 H 3.849542 3.294752 2.146047 3.407635 4.933500 15 H 3.483836 3.280502 2.143520 2.995425 4.493104 16 C 2.521414 1.508697 2.536089 2.913727 3.473944 17 H 3.407655 2.146055 3.294851 3.849591 4.304208 18 H 2.995326 2.143518 3.280419 3.483683 3.801433 19 O 4.192952 3.741624 2.778845 3.789413 5.106379 20 O 3.789288 2.778704 3.741482 4.192840 4.498353 21 C 4.567813 3.685770 3.685753 4.567814 5.444073 22 H 4.811164 3.795668 3.795597 4.811138 5.768894 23 H 5.520399 4.661660 4.661692 5.520423 6.326328 6 7 8 9 10 6 H 0.000000 7 C 3.812548 0.000000 8 H 4.049192 1.076221 0.000000 9 C 3.308477 1.431667 2.274286 0.000000 10 H 3.060337 2.274300 2.803836 1.076218 0.000000 11 H 2.505014 3.634338 4.432195 2.501635 2.456098 12 H 4.295179 2.501619 2.456069 3.634415 4.432251 13 C 3.473957 3.120249 4.036256 2.743996 3.459737 14 H 4.304202 3.322412 4.361998 2.778429 3.539375 15 H 3.801524 4.195227 5.058812 3.784888 4.379266 16 C 3.991670 2.744007 3.459741 3.120402 4.036377 17 H 4.933554 2.778594 3.539495 3.322709 4.362271 18 H 4.492917 3.784906 4.379279 4.195343 5.058869 19 O 4.498468 2.310736 3.281465 1.416203 2.058875 20 O 5.106306 1.416201 2.058880 2.310731 3.281505 21 C 5.444089 2.320603 3.221824 2.320600 3.221850 22 H 5.768864 2.999643 3.960710 2.999621 3.960687 23 H 6.326382 3.054345 3.766245 3.054358 3.766319 11 12 13 14 15 11 H 0.000000 12 H 4.854869 0.000000 13 C 2.200320 3.510704 0.000000 14 H 2.476898 4.170171 1.109390 0.000000 15 H 2.580409 4.214816 1.108695 1.769061 0.000000 16 C 3.510721 2.200324 1.541481 2.191947 2.180682 17 H 4.170291 2.476865 2.191945 2.318473 2.903943 18 H 4.214726 2.580470 2.180684 2.904034 2.287524 19 O 2.927213 4.458029 2.932261 2.404731 3.932919 20 O 4.457918 2.927088 3.490914 3.343700 4.559968 21 C 4.107414 4.107424 3.337772 2.751202 4.357980 22 H 4.231562 4.231664 3.021573 2.271677 3.890169 23 H 4.969911 4.969840 4.413556 3.749451 5.418291 16 17 18 19 20 16 C 0.000000 17 H 1.109389 0.000000 18 H 1.108695 1.769067 0.000000 19 O 3.491185 3.344128 4.560244 0.000000 20 O 2.932156 2.404774 3.932883 2.328656 0.000000 21 C 3.337879 2.751486 4.358149 1.451053 1.451051 22 H 3.021715 2.272010 3.890410 2.082695 2.082694 23 H 4.413633 3.749676 5.418437 2.074753 2.074755 21 22 23 21 C 0.000000 22 H 1.097719 0.000000 23 H 1.098275 1.860645 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9065861 1.1037938 1.0282239 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6456296839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= 0.000090 0.000000 -0.000109 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106438729620E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=5.30D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.30D-07 Max=4.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.89D-08 Max=9.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004421268 0.008988848 -0.005142193 2 6 0.029927837 0.005836350 -0.011171124 3 6 0.029927525 -0.005831141 -0.011171846 4 6 -0.004418412 -0.008984997 -0.005145943 5 1 -0.001234319 -0.000415658 0.001372612 6 1 -0.001233637 0.000415505 0.001372444 7 6 -0.023924202 -0.014302833 0.017004988 8 1 0.002389764 0.001394944 -0.001836439 9 6 -0.023926480 0.014293048 0.017010144 10 1 0.002389249 -0.001394730 -0.001836673 11 1 -0.000151120 -0.000120676 -0.000049832 12 1 -0.000150377 0.000120961 -0.000049941 13 6 -0.001107018 0.000216104 0.001510984 14 1 -0.000106881 -0.000107717 0.000499523 15 1 -0.000277947 0.000128673 -0.000272239 16 6 -0.001105561 -0.000214679 0.001508235 17 1 -0.000106364 0.000107880 0.000498461 18 1 -0.000277430 -0.000128681 -0.000272349 19 8 -0.000163527 -0.000858048 -0.001315614 20 8 -0.000154273 0.000856696 -0.001316469 21 6 -0.001705433 0.000000332 -0.001019876 22 1 -0.000017795 -0.000000476 -0.000054891 23 1 -0.000152333 0.000000294 -0.000121963 ------------------------------------------------------------------- Cartesian Forces: Max 0.029927837 RMS 0.008112427 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 = 0.011050814 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.51542 # 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 -2.050212 -0.686579 -0.691687 2 6 0 -1.063289 -1.344590 0.101437 3 6 0 -1.063191 1.344613 0.101852 4 6 0 -2.050174 0.686914 -0.691457 5 1 0 -2.662346 -1.256469 -1.383151 6 1 0 -2.662297 1.257065 -1.382716 7 6 0 0.568048 -0.723615 -0.947726 8 1 0 0.395987 -1.392839 -1.774884 9 6 0 0.568145 0.723908 -0.947545 10 1 0 0.396094 1.393390 -1.774493 11 1 0 -0.955852 2.426851 0.026276 12 1 0 -0.956004 -2.426810 0.025516 13 6 0 -0.724291 0.770633 1.456570 14 1 0 0.266905 1.158127 1.771059 15 1 0 -1.446971 1.144459 2.208592 16 6 0 -0.724437 -0.771065 1.456361 17 1 0 0.266648 -1.158830 1.770862 18 1 0 -1.447288 -1.144961 2.208185 19 8 0 1.677521 1.163940 -0.180958 20 8 0 1.677311 -1.163978 -0.181171 21 6 0 2.338702 -0.000132 0.376918 22 1 0 2.197823 -0.000220 1.465656 23 1 0 3.380682 -0.000192 0.029672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426899 0.000000 3 C 2.393670 2.689203 0.000000 4 C 1.373493 2.393664 1.426900 0.000000 5 H 1.085175 2.183746 3.395314 2.151727 0.000000 6 H 2.151725 3.395311 2.183745 1.085175 2.513533 7 C 2.631009 2.036568 2.835511 2.985021 3.302873 8 H 2.766949 2.377476 3.625601 3.388641 3.086333 9 C 2.985084 2.835599 2.036607 2.631072 3.814146 10 H 3.388680 3.625664 2.377512 2.767002 4.065581 11 H 3.377357 3.773719 1.090170 2.177168 4.297144 12 H 2.177171 1.090171 3.773718 3.377356 2.503126 13 C 2.914883 2.534852 1.509824 2.525668 3.991142 14 H 3.851895 3.289475 2.142472 3.413925 4.935567 15 H 3.482559 3.283699 2.150744 2.997246 4.488007 16 C 2.525655 1.509825 2.534866 2.914860 3.471878 17 H 3.413943 2.142480 3.289574 3.851941 4.305384 18 H 2.997147 2.150743 3.283618 3.482407 3.792953 19 O 4.193001 3.726192 2.761183 3.792608 5.112543 20 O 3.792487 2.761046 3.726055 4.192891 4.503991 21 C 4.568992 3.668378 3.668362 4.568992 5.448551 22 H 4.813628 3.781967 3.781898 4.813602 5.771923 23 H 5.521421 4.643429 4.643460 5.521443 6.331862 6 7 8 9 10 6 H 0.000000 7 C 3.814109 0.000000 8 H 4.065573 1.077802 0.000000 9 C 3.302935 1.447523 2.279198 0.000000 10 H 3.086394 2.279215 2.786229 1.077799 0.000000 11 H 2.503120 3.632683 4.434149 2.484131 2.477614 12 H 4.297148 2.484111 2.477583 3.632754 4.434199 13 C 3.471891 3.111841 4.046966 2.729898 3.476041 14 H 4.305381 3.320155 4.370103 2.769495 3.555697 15 H 3.793044 4.184775 5.069759 3.768124 4.395887 16 C 3.991111 2.729909 3.476047 3.111990 4.047082 17 H 4.935617 2.769652 3.555813 3.320443 4.370369 18 H 4.487821 3.768140 4.395901 4.184886 5.069813 19 O 4.504100 2.319855 3.274148 1.418450 2.057683 20 O 5.112470 1.418447 2.057690 2.319848 3.274191 21 C 5.448563 2.326656 3.216213 2.326652 3.216240 22 H 5.771892 3.000646 3.960694 3.000625 3.960674 23 H 6.331913 3.064239 3.755568 3.064252 3.755642 11 12 13 14 15 11 H 0.000000 12 H 4.853661 0.000000 13 C 2.200550 3.510733 0.000000 14 H 2.479731 4.170635 1.109740 0.000000 15 H 2.578416 4.214360 1.107948 1.768896 0.000000 16 C 3.510750 2.200553 1.541698 2.191706 2.181087 17 H 4.170755 2.479694 2.191704 2.316957 2.904004 18 H 4.214271 2.578476 2.181089 2.904092 2.289420 19 O 2.927891 4.457754 2.933409 2.408370 3.933546 20 O 4.457649 2.927766 3.491791 3.345537 4.560810 21 C 4.106980 4.106987 3.337911 2.752732 4.358490 22 H 4.231802 4.231899 3.022092 2.272330 3.891885 23 H 4.969514 4.969440 4.413729 3.750965 5.418870 16 17 18 19 20 16 C 0.000000 17 H 1.109739 0.000000 18 H 1.107949 1.768903 0.000000 19 O 3.492057 3.345957 4.561081 0.000000 20 O 2.933306 2.408408 3.933510 2.327918 0.000000 21 C 3.338017 2.753011 4.358657 1.450327 1.450324 22 H 3.022232 2.272656 3.892122 2.082623 2.082619 23 H 4.413806 3.751186 5.419013 2.073722 2.073723 21 22 23 21 C 0.000000 22 H 1.097814 0.000000 23 H 1.098318 1.860431 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9096748 1.1066956 1.0305323 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7812456168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= 0.000062 0.000000 -0.000071 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168475282846E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.08D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.13D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.07D-08 Max=5.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.70D-09 Max=7.88D-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 -0.005347631 0.010202334 -0.006521153 2 6 0.040976505 0.008426251 -0.016350004 3 6 0.040975892 -0.008419696 -0.016351461 4 6 -0.005344965 -0.010197999 -0.006525267 5 1 -0.001750267 -0.000625684 0.001982777 6 1 -0.001749518 0.000625358 0.001982619 7 6 -0.033045776 -0.018559362 0.023839883 8 1 0.003060988 0.001983957 -0.002306044 9 6 -0.033047403 0.018548285 0.023846869 10 1 0.003060164 -0.001983861 -0.002306605 11 1 -0.000136512 -0.000188203 -0.000091061 12 1 -0.000136020 0.000188529 -0.000091236 13 6 -0.001362877 0.000226912 0.001896930 14 1 -0.000164030 -0.000170527 0.000774071 15 1 -0.000445430 0.000224920 -0.000489493 16 6 -0.001361186 -0.000225475 0.001893951 17 1 -0.000163648 0.000170587 0.000773143 18 1 -0.000444861 -0.000224909 -0.000489692 19 8 -0.000386869 -0.001222624 -0.001841912 20 8 -0.000377027 0.001220589 -0.001842508 21 6 -0.002563544 0.000000575 -0.001516034 22 1 -0.000022868 -0.000000288 -0.000079381 23 1 -0.000223115 0.000000332 -0.000188393 ------------------------------------------------------------------- Cartesian Forces: Max 0.040976505 RMS 0.011085403 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 = 0.000017973 at pt 19 Maximum DWI gradient std dev = 0.006529763 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.77310 # 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 -2.052276 -0.682678 -0.694274 2 6 0 -1.046325 -1.341019 0.094478 3 6 0 -1.046228 1.341045 0.094893 4 6 0 -2.052237 0.683014 -0.694045 5 1 0 -2.671152 -1.259731 -1.373214 6 1 0 -2.671099 1.260325 -1.372779 7 6 0 0.554331 -0.731044 -0.937707 8 1 0 0.410342 -1.383237 -1.786074 9 6 0 0.554427 0.731333 -0.937524 10 1 0 0.410444 1.383788 -1.785686 11 1 0 -0.956213 2.425912 0.025723 12 1 0 -0.956363 -2.425869 0.024962 13 6 0 -0.724812 0.770709 1.457297 14 1 0 0.266022 1.157263 1.775102 15 1 0 -1.449378 1.145692 2.205820 16 6 0 -0.724957 -0.771141 1.457087 17 1 0 0.265766 -1.157966 1.774901 18 1 0 -1.449692 -1.146193 2.205412 19 8 0 1.677360 1.163550 -0.181536 20 8 0 1.677152 -1.163590 -0.181749 21 6 0 2.337590 -0.000131 0.376267 22 1 0 2.197707 -0.000221 1.465246 23 1 0 3.379528 -0.000190 0.028691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437873 0.000000 3 C 2.393819 2.682063 0.000000 4 C 1.365692 2.393812 1.437874 0.000000 5 H 1.084877 2.191071 3.399963 2.149089 0.000000 6 H 2.149087 3.399960 2.191069 1.084877 2.520056 7 C 2.618396 1.999894 2.814534 2.975420 3.297411 8 H 2.783396 2.379104 3.616814 3.395028 3.111481 9 C 2.975483 2.814618 1.999932 2.618457 3.815563 10 H 3.395063 3.616872 2.379138 2.783444 4.081000 11 H 3.373882 3.768636 1.090791 2.181061 4.299070 12 H 2.181064 1.090792 3.768635 3.373880 2.501055 13 C 2.916120 2.533780 1.511535 2.529431 3.990329 14 H 3.854569 3.284533 2.139831 3.419930 4.937686 15 H 3.480943 3.286936 2.157941 2.997787 4.481994 16 C 2.529418 1.511536 2.533795 2.916095 3.469438 17 H 3.419947 2.139839 3.284632 3.854613 4.306561 18 H 2.997688 2.157940 3.286857 3.480792 3.783044 19 O 4.193047 3.710459 2.743328 3.795191 5.118784 20 O 3.795074 2.743193 3.710326 4.192939 4.509610 21 C 4.569776 3.650789 3.650774 4.569774 5.452960 22 H 4.815768 3.768353 3.768285 4.815742 5.774860 23 H 5.522043 4.624967 4.624998 5.522063 6.337390 6 7 8 9 10 6 H 0.000000 7 C 3.815526 0.000000 8 H 4.080994 1.079729 0.000000 9 C 3.297469 1.462376 2.283025 0.000000 10 H 3.111534 2.283043 2.767025 1.079726 0.000000 11 H 2.501047 3.629919 4.433926 2.466066 2.496994 12 H 4.299073 2.466042 2.496962 3.629985 4.433971 13 C 3.469451 3.102824 4.055554 2.715358 3.490216 14 H 4.306560 3.317854 4.376864 2.760966 3.570908 15 H 3.783136 4.173578 5.078313 3.750672 4.409961 16 C 3.990297 2.715368 3.490223 3.102968 4.055667 17 H 4.937732 2.761118 3.571021 3.318135 4.377125 18 H 4.481810 3.750688 4.409975 4.173685 5.078364 19 O 4.509714 2.328621 3.265885 1.421023 2.055937 20 O 5.118711 1.421020 2.055946 2.328613 3.265930 21 C 5.452970 2.332547 3.209827 2.332543 3.209855 22 H 5.774828 3.001495 3.959607 3.001473 3.959589 23 H 6.337437 3.074054 3.744630 3.074067 3.744705 11 12 13 14 15 11 H 0.000000 12 H 4.851782 0.000000 13 C 2.200602 3.510458 0.000000 14 H 2.482671 4.170857 1.110034 0.000000 15 H 2.575850 4.213698 1.107202 1.768686 0.000000 16 C 3.510475 2.200604 1.541851 2.191327 2.181659 17 H 4.170976 2.482633 2.191325 2.315228 2.904178 18 H 4.213610 2.575909 2.181661 2.904265 2.291885 19 O 2.927835 4.456801 2.934370 2.412539 3.933991 20 O 4.456701 2.927710 3.492480 3.347672 4.561629 21 C 4.105814 4.105819 3.337832 2.754576 4.359048 22 H 4.231496 4.231589 3.022501 2.273144 3.893943 23 H 4.968363 4.968288 4.413706 3.752807 5.419526 16 17 18 19 20 16 C 0.000000 17 H 1.110032 0.000000 18 H 1.107202 1.768694 0.000000 19 O 3.492742 3.348086 4.561896 0.000000 20 O 2.934268 2.412575 3.933955 2.327140 0.000000 21 C 3.337937 2.754852 4.359213 1.449553 1.449550 22 H 3.022639 2.273467 3.894178 2.082550 2.082545 23 H 4.413782 3.753025 5.419668 2.072646 2.072647 21 22 23 21 C 0.000000 22 H 1.097926 0.000000 23 H 1.098382 1.860212 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9131452 1.1098139 1.0329392 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9430156251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245848435830E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.37D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005248157 0.009501981 -0.006915453 2 6 0.047981131 0.010496313 -0.020506223 3 6 0.047980427 -0.010488701 -0.020508339 4 6 -0.005245513 -0.009497471 -0.006919390 5 1 -0.002088560 -0.000784575 0.002464508 6 1 -0.002087767 0.000784109 0.002464386 7 6 -0.039080403 -0.020284857 0.028645179 8 1 0.003256587 0.002449771 -0.002310360 9 6 -0.039082141 0.020272886 0.028653089 10 1 0.003255666 -0.002449812 -0.002311173 11 1 -0.000008728 -0.000290809 -0.000165472 12 1 -0.000008379 0.000291150 -0.000165625 13 6 -0.001312406 0.000175669 0.001887022 14 1 -0.000233806 -0.000215383 0.001037002 15 1 -0.000629148 0.000326254 -0.000766714 16 6 -0.001310602 -0.000174187 0.001883837 17 1 -0.000233480 0.000215340 0.001036117 18 1 -0.000628557 -0.000326165 -0.000766995 19 8 -0.000814457 -0.001500158 -0.002226390 20 8 -0.000804178 0.001497697 -0.002226775 21 6 -0.003339668 0.000000796 -0.001935269 22 1 -0.000030268 -0.000000196 -0.000101242 23 1 -0.000287593 0.000000348 -0.000245722 ------------------------------------------------------------------- Cartesian Forces: Max 0.047981131 RMS 0.012981407 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 = 0.000015275 at pt 45 Maximum DWI gradient std dev = 0.004538711 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.03078 # 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 -2.053950 -0.679644 -0.696588 2 6 0 -1.029354 -1.337198 0.087009 3 6 0 -1.029257 1.337227 0.087423 4 6 0 -2.053910 0.679982 -0.696361 5 1 0 -2.680066 -1.263185 -1.362616 6 1 0 -2.680010 1.263777 -1.362182 7 6 0 0.540460 -0.737931 -0.927418 8 1 0 0.423222 -1.373008 -1.795367 9 6 0 0.540556 0.738216 -0.927232 10 1 0 0.423321 1.373559 -1.794982 11 1 0 -0.955849 2.424607 0.024871 12 1 0 -0.955998 -2.424563 0.024109 13 6 0 -0.725220 0.770755 1.457890 14 1 0 0.264936 1.156351 1.779741 15 1 0 -1.452289 1.147191 2.202154 16 6 0 -0.725365 -0.771186 1.457678 17 1 0 0.264682 -1.157055 1.779536 18 1 0 -1.452600 -1.147692 2.201745 19 8 0 1.677085 1.163143 -0.182135 20 8 0 1.676880 -1.163183 -0.182348 21 6 0 2.336347 -0.000131 0.375556 22 1 0 2.197565 -0.000222 1.464799 23 1 0 3.378250 -0.000189 0.027606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447826 0.000000 3 C 2.394251 2.674425 0.000000 4 C 1.359627 2.394243 1.447827 0.000000 5 H 1.084497 2.198122 3.404398 2.147525 0.000000 6 H 2.147522 3.404393 2.198121 1.084497 2.526962 7 C 2.605311 1.962779 2.792883 2.965573 3.291971 8 H 2.797222 2.377940 3.605547 3.399819 3.135240 9 C 2.965634 2.792963 1.962818 2.605369 3.816748 10 H 3.399850 3.605601 2.377972 2.797265 4.095163 11 H 3.370862 3.763037 1.091649 2.183949 4.300913 12 H 2.183952 1.091651 3.763036 3.370859 2.498843 13 C 2.917354 2.532839 1.513772 2.532677 3.989183 14 H 3.857502 3.279987 2.138128 3.425647 4.939797 15 H 3.478797 3.290121 2.164984 2.996935 4.474923 16 C 2.532663 1.513774 2.532855 2.917328 3.466551 17 H 3.425662 2.138136 3.280086 3.857543 4.307658 18 H 2.996836 2.164984 3.290045 3.478647 3.771562 19 O 4.192989 3.694450 2.725299 3.797131 5.124975 20 O 3.797018 2.725168 3.694321 4.192883 4.515087 21 C 4.570114 3.633036 3.633021 4.570112 5.457192 22 H 4.817529 3.754839 3.754772 4.817502 5.777598 23 H 5.522220 4.606310 4.606341 5.522239 6.342796 6 7 8 9 10 6 H 0.000000 7 C 3.816711 0.000000 8 H 4.095159 1.081851 0.000000 9 C 3.292027 1.476147 2.285758 0.000000 10 H 3.135288 2.285777 2.746566 1.081848 0.000000 11 H 2.498835 3.625940 4.431364 2.447375 2.513698 12 H 4.300915 2.447350 2.513665 3.626003 4.431404 13 C 3.466565 3.093182 4.061812 2.700380 3.501956 14 H 4.307659 3.315559 4.382249 2.752908 3.584816 15 H 3.771655 4.161605 5.084203 3.732526 4.421115 16 C 3.989150 2.700390 3.501963 3.093323 4.061922 17 H 4.939841 2.753056 3.584927 3.315833 4.382505 18 H 4.474739 3.732540 4.421129 4.161708 5.084251 19 O 4.515187 2.336974 3.256801 1.423879 2.053650 20 O 5.124903 1.423875 2.053659 2.336965 3.256848 21 C 5.457200 2.338226 3.202771 2.338222 3.202801 22 H 5.777564 3.002152 3.957463 3.002130 3.957447 23 H 6.342841 3.083729 3.733638 3.083742 3.733713 11 12 13 14 15 11 H 0.000000 12 H 4.849171 0.000000 13 C 2.200446 3.509849 0.000000 14 H 2.485630 4.170836 1.110263 0.000000 15 H 2.572705 4.212791 1.106464 1.768440 0.000000 16 C 3.509866 2.200447 1.541941 2.190850 2.182391 17 H 4.170953 2.485590 2.190848 2.313406 2.904504 18 H 4.212703 2.572764 2.182393 2.904589 2.294883 19 O 2.926856 4.455031 2.935085 2.417264 3.934218 20 O 4.454935 2.926731 3.492933 3.350166 4.562387 21 C 4.103766 4.103769 3.337500 2.756797 4.359653 22 H 4.230509 4.230600 3.022768 2.274181 3.896367 23 H 4.966292 4.966217 4.413449 3.755034 5.420263 16 17 18 19 20 16 C 0.000000 17 H 1.110261 0.000000 18 H 1.106464 1.768448 0.000000 19 O 3.493192 3.350575 4.562650 0.000000 20 O 2.934984 2.417298 3.934182 2.326326 0.000000 21 C 3.337604 2.757069 4.359815 1.448742 1.448738 22 H 3.022905 2.274502 3.896599 2.082477 2.082471 23 H 4.413525 3.755250 5.420402 2.071544 2.071544 21 22 23 21 C 0.000000 22 H 1.098049 0.000000 23 H 1.098467 1.859985 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9170598 1.1131701 1.0354647 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1344273639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000010 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332536981679E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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=3.58D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-07 Max=7.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004511626 0.007972984 -0.006680928 2 6 0.052004444 0.012082018 -0.023666709 3 6 0.052003861 -0.012073652 -0.023669429 4 6 -0.004508941 -0.007968530 -0.006684432 5 1 -0.002281956 -0.000896442 0.002838340 6 1 -0.002281150 0.000895873 0.002838248 7 6 -0.042719456 -0.020316031 0.031863488 8 1 0.003110244 0.002770943 -0.002032779 9 6 -0.042721675 0.020303545 0.031871765 10 1 0.003109314 -0.002771138 -0.002033763 11 1 0.000194883 -0.000405234 -0.000261818 12 1 0.000195127 0.000405579 -0.000261923 13 6 -0.001067233 0.000096904 0.001578169 14 1 -0.000311776 -0.000237323 0.001274885 15 1 -0.000816862 0.000418555 -0.001072145 16 6 -0.001065347 -0.000095316 0.001574813 17 1 -0.000311493 0.000237192 0.001274003 18 1 -0.000816249 -0.000418363 -0.001072498 19 8 -0.001399621 -0.001698226 -0.002494611 20 8 -0.001388992 0.001695447 -0.002494852 21 6 -0.004028987 0.000000996 -0.002274452 22 1 -0.000041411 -0.000000139 -0.000120117 23 1 -0.000345102 0.000000360 -0.000293256 ------------------------------------------------------------------- Cartesian Forces: Max 0.052004444 RMS 0.014098183 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 = 0.000010983 at pt 45 Maximum DWI gradient std dev = 0.003256919 at pt 35 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.28846 # 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 -2.055233 -0.677323 -0.698634 2 6 0 -1.012406 -1.333156 0.079096 3 6 0 -1.012309 1.333188 0.079509 4 6 0 -2.055193 0.677662 -0.698408 5 1 0 -2.688996 -1.266792 -1.351355 6 1 0 -2.688937 1.267382 -1.350921 7 6 0 0.526502 -0.744269 -0.916884 8 1 0 0.434392 -1.362343 -1.802723 9 6 0 0.526597 0.744550 -0.916696 10 1 0 0.434487 1.362893 -1.802342 11 1 0 -0.954654 2.422938 0.023678 12 1 0 -0.954802 -2.422892 0.022916 13 6 0 -0.725510 0.770771 1.458316 14 1 0 0.263610 1.155451 1.784966 15 1 0 -1.455743 1.148926 2.197525 16 6 0 -0.725654 -0.771202 1.458103 17 1 0 0.263356 -1.156155 1.784757 18 1 0 -1.456052 -1.149427 2.197114 19 8 0 1.676673 1.162720 -0.182753 20 8 0 1.676470 -1.162760 -0.182966 21 6 0 2.334967 -0.000131 0.374789 22 1 0 2.197381 -0.000222 1.464313 23 1 0 3.376838 -0.000187 0.026417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456870 0.000000 3 C 2.394859 2.666344 0.000000 4 C 1.354985 2.394850 1.456871 0.000000 5 H 1.084055 2.204892 3.408599 2.146846 0.000000 6 H 2.146843 3.408593 2.204890 1.084055 2.534174 7 C 2.591809 1.925358 2.770662 2.955464 3.286522 8 H 2.808290 2.373883 3.591883 3.402817 3.157279 9 C 2.955524 2.770739 1.925397 2.591865 3.817652 10 H 3.402845 3.591934 2.373914 2.808330 4.107892 11 H 3.368178 3.756947 1.092701 2.185997 4.302646 12 H 2.186000 1.092703 3.756946 3.368175 2.496521 13 C 2.918488 2.532008 1.516467 2.535386 3.987630 14 H 3.860617 3.275877 2.137321 3.431074 4.941827 15 H 3.475963 3.293178 2.171768 2.994638 4.466673 16 C 2.535372 1.516469 2.532025 2.918462 3.463146 17 H 3.431089 2.137330 3.275976 3.860656 4.308576 18 H 2.994539 2.171769 3.293104 3.475812 3.758399 19 O 4.192733 3.678194 2.707114 3.798421 5.131006 20 O 3.798312 2.706985 3.678068 4.192630 4.520316 21 C 4.569977 3.615149 3.615134 4.569974 5.461155 22 H 4.818872 3.741426 3.741360 4.818845 5.780040 23 H 5.521921 4.587488 4.587519 5.521939 6.347983 6 7 8 9 10 6 H 0.000000 7 C 3.817614 0.000000 8 H 4.107890 1.084071 0.000000 9 C 3.286574 1.488819 2.287475 0.000000 10 H 3.157321 2.287495 2.725236 1.084067 0.000000 11 H 2.496512 3.620729 4.426459 2.428043 2.527401 12 H 4.302648 2.428016 2.527367 3.620788 4.426495 13 C 3.463160 3.082930 4.065700 2.684984 3.511138 14 H 4.308578 3.313313 4.386338 2.745355 3.597361 15 H 3.758494 4.148859 5.087344 3.713699 4.429186 16 C 3.987596 2.684993 3.511145 3.083068 4.065808 17 H 4.941867 2.745499 3.597469 3.313582 4.386590 18 H 4.466489 3.713713 4.429200 4.148959 5.087390 19 O 4.520411 2.344877 3.247077 1.426959 2.050894 20 O 5.130935 1.426954 2.050904 2.344867 3.247126 21 C 5.461161 2.343653 3.195210 2.343647 3.195240 22 H 5.780005 3.002589 3.954368 3.002566 3.954354 23 H 6.348025 3.093201 3.722796 3.093213 3.722873 11 12 13 14 15 11 H 0.000000 12 H 4.845830 0.000000 13 C 2.200079 3.508908 0.000000 14 H 2.488538 4.170598 1.110422 0.000000 15 H 2.569009 4.211621 1.105745 1.768169 0.000000 16 C 3.508924 2.200080 1.541974 2.190314 2.183270 17 H 4.170714 2.488497 2.190312 2.311606 2.905009 18 H 4.211533 2.569067 2.183272 2.905093 2.298353 19 O 2.924832 4.452367 2.935509 2.422543 3.934201 20 O 4.452274 2.924707 3.493116 3.353063 4.563046 21 C 4.100750 4.100752 3.336891 2.759436 4.360296 22 H 4.228765 4.228855 3.022872 2.275493 3.899160 23 H 4.963201 4.963126 4.412933 3.757683 5.421071 16 17 18 19 20 16 C 0.000000 17 H 1.110420 0.000000 18 H 1.105745 1.768177 0.000000 19 O 3.493371 3.353467 4.563305 0.000000 20 O 2.935409 2.422575 3.934165 2.325480 0.000000 21 C 3.336994 2.759706 4.360456 1.447904 1.447901 22 H 3.023009 2.275811 3.899390 2.082402 2.082395 23 H 4.413008 3.757897 5.421209 2.070427 2.070427 21 22 23 21 C 0.000000 22 H 1.098177 0.000000 23 H 1.098571 1.859749 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214514 1.1167756 1.0381212 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3574088283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424380205775E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.47D-08 Max=9.52D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003466295 0.006324344 -0.006114184 2 6 0.053952612 0.013194847 -0.025881617 3 6 0.053952351 -0.013186035 -0.025884883 4 6 -0.003463562 -0.006320070 -0.006117213 5 1 -0.002367020 -0.000968755 0.003127819 6 1 -0.002366221 0.000968109 0.003127749 7 6 -0.044559692 -0.019383159 0.033867357 8 1 0.002750166 0.002957959 -0.001620768 9 6 -0.044562562 0.019370450 0.033875666 10 1 0.002749262 -0.002958299 -0.001621844 11 1 0.000435312 -0.000512651 -0.000367197 12 1 0.000435472 0.000512996 -0.000367248 13 6 -0.000727936 0.000013665 0.001066671 14 1 -0.000394048 -0.000236378 0.001477279 15 1 -0.000997173 0.000493038 -0.001379302 16 6 -0.000725987 -0.000011922 0.001063181 17 1 -0.000393800 0.000236176 0.001476378 18 1 -0.000996535 -0.000492736 -0.001379709 19 8 -0.002090876 -0.001830505 -0.002672056 20 8 -0.002079945 0.001827489 -0.002672207 21 6 -0.004631147 0.000001162 -0.002535541 22 1 -0.000056133 -0.000000102 -0.000135962 23 1 -0.000396242 0.000000374 -0.000332367 ------------------------------------------------------------------- Cartesian Forces: Max 0.053952612 RMS 0.014669868 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 = 0.002424903 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.54614 # 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 -2.056135 -0.675557 -0.700426 2 6 0 -0.995500 -1.328932 0.070815 3 6 0 -0.995404 1.328967 0.071227 4 6 0 -2.056094 0.675898 -0.700200 5 1 0 -2.697874 -1.270521 -1.339415 6 1 0 -2.697812 1.271109 -1.338982 7 6 0 0.512526 -0.750078 -0.906135 8 1 0 0.443728 -1.351414 -1.808228 9 6 0 0.512620 0.750355 -0.905944 10 1 0 0.443819 1.351962 -1.807851 11 1 0 -0.952577 2.420932 0.022121 12 1 0 -0.952725 -2.420885 0.021359 13 6 0 -0.725681 0.770763 1.458551 14 1 0 0.262011 1.154613 1.790748 15 1 0 -1.459760 1.150859 2.191896 16 6 0 -0.725825 -0.771193 1.458338 17 1 0 0.261758 -1.155318 1.790536 18 1 0 -1.460067 -1.151358 2.191483 19 8 0 1.676100 1.162283 -0.183389 20 8 0 1.675901 -1.162324 -0.183601 21 6 0 2.333446 -0.000130 0.373969 22 1 0 2.197141 -0.000222 1.463785 23 1 0 3.375282 -0.000186 0.025124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465148 0.000000 3 C 2.395562 2.657899 0.000000 4 C 1.351455 2.395552 1.465149 0.000000 5 H 1.083568 2.211388 3.412573 2.146864 0.000000 6 H 2.146861 3.412566 2.211387 1.083568 2.541630 7 C 2.577963 1.887762 2.748002 2.945102 3.281046 8 H 2.816616 2.366999 3.576016 3.403943 3.177419 9 C 2.945160 2.748076 1.887800 2.578016 3.818260 10 H 3.403969 3.576063 2.367029 2.816651 4.119113 11 H 3.365733 3.750426 1.093907 2.187382 4.304262 12 H 2.187386 1.093909 3.750426 3.365729 2.494111 13 C 2.919440 2.531271 1.519543 2.537559 3.985599 14 H 3.863842 3.272232 2.137345 3.436219 4.943695 15 H 3.472317 3.296041 2.178207 2.990890 4.457148 16 C 2.537544 1.519545 2.531288 2.919413 3.459152 17 H 3.436232 2.137354 3.272331 3.863879 4.309210 18 H 2.990789 2.178208 3.295969 3.472167 3.743476 19 O 4.192203 3.661724 2.688782 3.799071 5.136788 20 O 3.798966 2.688655 3.661602 4.192102 4.525209 21 C 4.569349 3.597151 3.597136 4.569345 5.464774 22 H 4.819776 3.728108 3.728042 4.819749 5.782107 23 H 5.521127 4.568522 4.568552 5.521144 6.352869 6 7 8 9 10 6 H 0.000000 7 C 3.818222 0.000000 8 H 4.119113 1.086328 0.000000 9 C 3.281094 1.500434 2.288295 0.000000 10 H 3.177456 2.288315 2.703376 1.086325 0.000000 11 H 2.494101 3.614345 4.419325 2.408098 2.537995 12 H 4.304262 2.408070 2.537959 3.614401 4.419358 13 C 3.459167 3.072109 4.067308 2.669202 3.517799 14 H 4.309215 3.311161 4.389285 2.738316 3.608589 15 H 3.743572 4.135369 5.087792 3.694225 4.434190 16 C 3.985565 2.669212 3.517806 3.072243 4.067413 17 H 4.943732 2.738456 3.608694 3.311424 4.389532 18 H 4.456966 3.694238 4.434202 4.135464 5.087836 19 O 4.525301 2.352317 3.236899 1.430195 2.047773 20 O 5.136717 1.430190 2.047783 2.352306 3.236950 21 C 5.464778 2.348795 3.187317 2.348790 3.187347 22 H 5.782071 3.002788 3.950474 3.002764 3.950462 23 H 6.352909 3.102411 3.712278 3.102424 3.712355 11 12 13 14 15 11 H 0.000000 12 H 4.841817 0.000000 13 C 2.199516 3.507661 0.000000 14 H 2.491351 4.170193 1.110509 0.000000 15 H 2.564808 4.210187 1.105052 1.767889 0.000000 16 C 3.507676 2.199517 1.541955 2.189759 2.184274 17 H 4.170308 2.491308 2.189757 2.309931 2.905713 18 H 4.210099 2.564865 2.184276 2.905795 2.302218 19 O 2.921708 4.448791 2.935610 2.428358 3.933921 20 O 4.448701 2.921585 3.493005 3.356387 4.563570 21 C 4.096741 4.096743 3.335993 2.762523 4.360968 22 H 4.226240 4.226329 3.022802 2.277120 3.902314 23 H 4.959051 4.958976 4.412139 3.760777 5.421941 16 17 18 19 20 16 C 0.000000 17 H 1.110508 0.000000 18 H 1.105052 1.767896 0.000000 19 O 3.493256 3.356787 4.563825 0.000000 20 O 2.935512 2.428388 3.933884 2.324607 0.000000 21 C 3.336094 2.762790 4.361126 1.447050 1.447047 22 H 3.022937 2.277436 3.902541 2.082327 2.082320 23 H 4.412214 3.760989 5.422076 2.069307 2.069306 21 22 23 21 C 0.000000 22 H 1.098307 0.000000 23 H 1.098688 1.859506 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263248 1.1206330 1.0409137 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6124573723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518435980899E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.50D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.81D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002305624 0.004862203 -0.005388451 2 6 0.054373391 0.013846405 -0.027204458 3 6 0.054373614 -0.013837452 -0.027208192 4 6 -0.002302864 -0.004858164 -0.005391066 5 1 -0.002371138 -0.001008451 0.003349219 6 1 -0.002370358 0.001007746 0.003349167 7 6 -0.044984236 -0.017928546 0.034884350 8 1 0.002274139 0.003031154 -0.001171058 9 6 -0.044987846 0.017915863 0.034892503 10 1 0.002273275 -0.003031619 -0.001172160 11 1 0.000682683 -0.000600738 -0.000471858 12 1 0.000682765 0.000601079 -0.000471851 13 6 -0.000361939 -0.000062045 0.000431520 14 1 -0.000477366 -0.000215571 0.001638749 15 1 -0.001161697 0.000545510 -0.001669947 16 6 -0.000359943 0.000063975 0.000427933 17 1 -0.000477147 0.000215320 0.001637817 18 1 -0.001161029 -0.000545099 -0.001670389 19 8 -0.002842913 -0.001906927 -0.002776998 20 8 -0.002831733 0.001903742 -0.002777120 21 6 -0.005148440 0.000001304 -0.002724317 22 1 -0.000073835 -0.000000075 -0.000148922 23 1 -0.000441757 0.000000387 -0.000364472 ------------------------------------------------------------------- Cartesian Forces: Max 0.054373614 RMS 0.014829735 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 = 0.000006226 at pt 45 Maximum DWI gradient std dev = 0.001904908 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.80383 # 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 -2.056671 -0.674212 -0.701978 2 6 0 -0.978647 -1.324571 0.062245 3 6 0 -0.978551 1.324608 0.062655 4 6 0 -2.056629 0.674554 -0.701753 5 1 0 -2.706657 -1.274351 -1.326757 6 1 0 -2.706592 1.274936 -1.326323 7 6 0 0.498594 -0.755392 -0.895200 8 1 0 0.451205 -1.340350 -1.812046 9 6 0 0.498686 0.755664 -0.895007 10 1 0 0.451293 1.340896 -1.811673 11 1 0 -0.949604 2.418636 0.020188 12 1 0 -0.949752 -2.418588 0.019426 13 6 0 -0.725739 0.770732 1.458577 14 1 0 0.260108 1.153883 1.797058 15 1 0 -1.464358 1.152947 2.185239 16 6 0 -0.725882 -0.771162 1.458363 17 1 0 0.259856 -1.154589 1.796843 18 1 0 -1.464662 -1.153444 2.184825 19 8 0 1.675349 1.161834 -0.184042 20 8 0 1.675151 -1.161876 -0.184255 21 6 0 2.331774 -0.000130 0.373101 22 1 0 2.196830 -0.000223 1.463215 23 1 0 3.373566 -0.000184 0.023723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472799 0.000000 3 C 2.396308 2.649180 0.000000 4 C 1.348766 2.396297 1.472801 0.000000 5 H 1.083050 2.217626 3.416344 2.147417 0.000000 6 H 2.147413 3.416336 2.217624 1.083050 2.549287 7 C 2.563845 1.850110 2.725040 2.934506 3.275544 8 H 2.822309 2.357476 3.558189 3.403207 3.195614 9 C 2.934563 2.725110 1.850147 2.563896 3.818586 10 H 3.403230 3.558232 2.357504 2.822341 4.128839 11 H 3.363455 3.743556 1.095234 2.188270 4.305769 12 H 2.188273 1.095236 3.743557 3.363451 2.491626 13 C 2.920144 2.530613 1.522922 2.539202 3.983025 14 H 3.867115 3.269071 2.138124 3.441088 4.945324 15 H 3.467761 3.298654 2.184225 2.985694 4.446257 16 C 2.539187 1.522924 2.530631 2.920117 3.454498 17 H 3.441099 2.138134 3.269171 3.867150 4.309457 18 H 2.985594 2.184226 3.298583 3.467612 3.726711 19 O 4.191335 3.645074 2.670306 3.799095 5.142253 20 O 3.798993 2.670184 3.644956 4.191236 4.529702 21 C 4.568220 3.579060 3.579044 4.568215 5.467993 22 H 4.820227 3.714872 3.714806 4.820199 5.783729 23 H 5.519822 4.549423 4.549452 5.519837 6.357390 6 7 8 9 10 6 H 0.000000 7 C 3.818548 0.000000 8 H 4.128841 1.088590 0.000000 9 C 3.275589 1.511056 2.288338 0.000000 10 H 3.195646 2.288358 2.681246 1.088587 0.000000 11 H 2.491615 3.606891 4.410138 2.387593 2.545535 12 H 4.305769 2.387565 2.545499 3.606943 4.410167 13 C 3.454514 3.060770 4.066797 2.653074 3.522078 14 H 4.309463 3.309148 4.391280 2.731796 3.618628 15 H 3.726808 4.121170 5.085685 3.674138 4.436254 16 C 3.982989 2.653083 3.522085 3.060901 4.066899 17 H 4.945358 2.731931 3.618729 3.309405 4.391524 18 H 4.446075 3.674150 4.436266 4.121261 5.085727 19 O 4.529790 2.359290 3.226429 1.433519 2.044397 20 O 5.142183 1.433513 2.044407 2.359279 3.226482 21 C 5.467995 2.353627 3.179245 2.353621 3.179276 22 H 5.783692 3.002734 3.945945 3.002710 3.945934 23 H 6.357427 3.111306 3.702201 3.111319 3.702277 11 12 13 14 15 11 H 0.000000 12 H 4.837224 0.000000 13 C 2.198788 3.506152 0.000000 14 H 2.494048 4.169686 1.110526 0.000000 15 H 2.560154 4.208495 1.104393 1.767617 0.000000 16 C 3.506167 2.198789 1.541894 2.189221 2.185381 17 H 4.169800 2.494004 2.189220 2.308471 2.906628 18 H 4.208408 2.560210 2.185383 2.906709 2.306391 19 O 2.917471 4.444319 2.935368 2.434692 3.933361 20 O 4.444232 2.917350 3.492585 3.360161 4.563926 21 C 4.091750 4.091753 3.334798 2.766080 4.361657 22 H 4.222943 4.223031 3.022549 2.279101 3.905818 23 H 4.953838 4.953764 4.411057 3.764334 5.422857 16 17 18 19 20 16 C 0.000000 17 H 1.110525 0.000000 18 H 1.104393 1.767624 0.000000 19 O 3.492832 3.360556 4.564177 0.000000 20 O 2.935271 2.434720 3.933324 2.323709 0.000000 21 C 3.334898 2.766344 4.361813 1.446189 1.446185 22 H 3.022684 2.279415 3.906042 2.082252 2.082245 23 H 4.411131 3.764544 5.422990 2.068187 2.068186 21 22 23 21 C 0.000000 22 H 1.098435 0.000000 23 H 1.098816 1.859260 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9316661 1.1247416 1.0438431 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8992796425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612407998021E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001133132 0.003669161 -0.004593149 2 6 0.053552411 0.014043534 -0.027675895 3 6 0.053553259 -0.014034738 -0.027680009 4 6 -0.001130369 -0.003665378 -0.004595429 5 1 -0.002313079 -0.001021017 0.003511364 6 1 -0.002312323 0.001020271 0.003511328 7 6 -0.044211177 -0.016187569 0.035028533 8 1 0.001752984 0.003012331 -0.000742436 9 6 -0.044215554 0.016175127 0.035036420 10 1 0.001752163 -0.003012894 -0.000743512 11 1 0.000915637 -0.000661805 -0.000568387 12 1 0.000915645 0.000662141 -0.000568326 13 6 -0.000012176 -0.000124834 -0.000264539 14 1 -0.000558908 -0.000179017 0.001757118 15 1 -0.001304628 0.000574489 -0.001931056 16 6 -0.000010149 0.000126968 -0.000268183 17 1 -0.000558708 0.000178734 0.001756150 18 1 -0.001303930 -0.000573975 -0.001931512 19 8 -0.003615309 -0.001932965 -0.002820609 20 8 -0.003603931 0.001929670 -0.002820753 21 6 -0.005582906 0.000001422 -0.002847424 22 1 -0.000093855 -0.000000056 -0.000159169 23 1 -0.000481967 0.000000400 -0.000390526 ------------------------------------------------------------------- Cartesian Forces: Max 0.053553259 RMS 0.014643297 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= -0.0010548494 Current lowest Hessian eigenvalue = 0.0006211254 Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005343 at pt 67 Maximum DWI gradient std dev = 0.001579313 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.06153 # 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 -2.056849 -0.673181 -0.703306 2 6 0 -0.961853 -1.320120 0.053459 3 6 0 -0.961756 1.320159 0.053868 4 6 0 -2.056806 0.673523 -0.703082 5 1 0 -2.715325 -1.278274 -1.313306 6 1 0 -2.715257 1.278856 -1.312872 7 6 0 0.484765 -0.760243 -0.884107 8 1 0 0.456871 -1.329225 -1.814380 9 6 0 0.484856 0.760512 -0.883910 10 1 0 0.456956 1.329769 -1.814011 11 1 0 -0.945733 2.416107 0.017869 12 1 0 -0.945880 -2.416058 0.017108 13 6 0 -0.725694 0.770683 1.458379 14 1 0 0.257865 1.153299 1.803880 15 1 0 -1.469559 1.155149 2.177518 16 6 0 -0.725836 -0.771112 1.458163 17 1 0 0.257614 -1.154006 1.803661 18 1 0 -1.469861 -1.155644 2.177102 19 8 0 1.674396 1.161374 -0.184715 20 8 0 1.674202 -1.161417 -0.184927 21 6 0 2.329940 -0.000129 0.372183 22 1 0 2.196432 -0.000223 1.462598 23 1 0 3.371670 -0.000183 0.022202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479946 0.000000 3 C 2.397070 2.640279 0.000000 4 C 1.346704 2.397058 1.479948 0.000000 5 H 1.082510 2.223614 3.419945 2.148379 0.000000 6 H 2.148376 3.419936 2.223612 1.082511 2.557130 7 C 2.549523 1.812510 2.701905 2.923702 3.270037 8 H 2.825538 2.345567 3.538656 3.400669 3.211930 9 C 2.923757 2.701972 1.812545 2.549570 3.818663 10 H 3.400689 3.538697 2.345594 2.825566 4.137144 11 H 3.361305 3.736431 1.096656 2.188802 4.307196 12 H 2.188805 1.096658 3.736432 3.361300 2.489073 13 C 2.920548 2.530025 1.526532 2.540317 3.979836 14 H 3.870389 3.266418 2.139593 3.445685 4.946640 15 H 3.462203 3.300961 2.189744 2.979040 4.433884 16 C 2.540302 1.526534 2.530043 2.920519 3.449104 17 H 3.445695 2.139603 3.266517 3.870421 4.309210 18 H 2.978939 2.189745 3.300893 3.462054 3.707987 19 O 4.190074 3.628271 2.651685 3.798496 5.147354 20 O 3.798398 2.651566 3.628156 4.189977 4.533744 21 C 4.566573 3.560879 3.560863 4.566568 5.470761 22 H 4.820209 3.701698 3.701632 4.820180 5.784844 23 H 5.517980 4.530191 4.530220 5.517995 6.361494 6 7 8 9 10 6 H 0.000000 7 C 3.818626 0.000000 8 H 4.137147 1.090838 0.000000 9 C 3.270078 1.520755 2.287697 0.000000 10 H 3.211957 2.287717 2.658994 1.090835 0.000000 11 H 2.489062 3.598484 4.399085 2.366598 2.550187 12 H 4.307195 2.366571 2.550150 3.598532 4.399110 13 C 3.449121 3.048964 4.064360 2.636636 3.524170 14 H 4.309218 3.307325 4.392531 2.725807 3.627660 15 H 3.708084 4.106294 5.081190 3.653467 4.435568 16 C 3.979799 2.636646 3.524177 3.049091 4.064459 17 H 4.946671 2.725939 3.627758 3.307576 4.392770 18 H 4.433703 3.653478 4.435578 4.106381 5.081229 19 O 4.533828 2.365795 3.215783 1.436862 2.040864 20 O 5.147285 1.436855 2.040875 2.365783 3.215837 21 C 5.470761 2.358115 3.171110 2.358109 3.171142 22 H 5.784805 3.002409 3.940927 3.002385 3.940917 23 H 6.361529 3.119825 3.692620 3.119839 3.692697 11 12 13 14 15 11 H 0.000000 12 H 4.832165 0.000000 13 C 2.197932 3.504435 0.000000 14 H 2.496631 4.169157 1.110475 0.000000 15 H 2.555091 4.206558 1.103771 1.767372 0.000000 16 C 3.504450 2.197932 1.541795 2.188732 2.186568 17 H 4.169269 2.496587 2.188731 2.307305 2.907764 18 H 4.206472 2.555147 2.186569 2.907843 2.310793 19 O 2.912125 4.438987 2.934762 2.441543 3.932510 20 O 4.438903 2.912005 3.491843 3.364413 4.564084 21 C 4.085801 4.085803 3.333297 2.770135 4.362350 22 H 4.218897 4.218985 3.022108 2.281475 3.909666 23 H 4.947570 4.947497 4.409675 3.768379 5.423807 16 17 18 19 20 16 C 0.000000 17 H 1.110473 0.000000 18 H 1.103771 1.767379 0.000000 19 O 3.492086 3.364802 4.564330 0.000000 20 O 2.934666 2.441569 3.932473 2.322791 0.000000 21 C 3.333397 2.770396 4.362503 1.445324 1.445321 22 H 3.022241 2.281788 3.909887 2.082179 2.082171 23 H 4.409748 3.768588 5.423939 2.067068 2.067067 21 22 23 21 C 0.000000 22 H 1.098558 0.000000 23 H 1.098949 1.859012 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374537 1.1291031 1.0469103 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2173743822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000178 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704288087635E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.95D-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=7.07D-09 Max=7.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004796 0.002731688 -0.003770626 2 6 0.051611223 0.013782938 -0.027315834 3 6 0.051612803 -0.013774574 -0.027320223 4 6 -0.000002042 -0.002728171 -0.003772636 5 1 -0.002205312 -0.001010088 0.003617205 6 1 -0.002204587 0.001009319 0.003617177 7 6 -0.042345954 -0.014272954 0.034335592 8 1 0.001237165 0.002920685 -0.000369220 9 6 -0.042351052 0.014260953 0.034343121 10 1 0.001236378 -0.002921306 -0.000370229 11 1 0.001118969 -0.000690746 -0.000650688 12 1 0.001118906 0.000691066 -0.000650584 13 6 0.000292424 -0.000172177 -0.000970602 14 1 -0.000636193 -0.000130910 0.001831517 15 1 -0.001421480 0.000579543 -0.002152475 16 6 0.000294468 0.000174517 -0.000974258 17 1 -0.000636005 0.000130614 0.001830513 18 1 -0.001420750 -0.000578935 -0.002152922 19 8 -0.004369817 -0.001910463 -0.002808259 20 8 -0.004358277 0.001907118 -0.002808472 21 6 -0.005933832 0.000001509 -0.002910365 22 1 -0.000115581 -0.000000040 -0.000166830 23 1 -0.000516656 0.000000414 -0.000410900 ------------------------------------------------------------------- Cartesian Forces: Max 0.051612803 RMS 0.014135509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005089 at pt 29 Maximum DWI gradient std dev = 0.001387326 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.31923 # 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 -2.056669 -0.672381 -0.704418 2 6 0 -0.945119 -1.315628 0.044527 3 6 0 -0.945021 1.315670 0.044935 4 6 0 -2.056625 0.672725 -0.704194 5 1 0 -2.723884 -1.282295 -1.298940 6 1 0 -2.723813 1.282874 -1.298506 7 6 0 0.471099 -0.764658 -0.872879 8 1 0 0.460819 -1.318055 -1.815449 9 6 0 0.471189 0.764923 -0.872680 10 1 0 0.460901 1.318597 -1.815084 11 1 0 -0.940957 2.413409 0.015156 12 1 0 -0.941105 -2.413359 0.014395 13 6 0 -0.725555 0.770619 1.457940 14 1 0 0.255231 1.152898 1.811223 15 1 0 -1.475411 1.157427 2.168668 16 6 0 -0.725697 -0.771047 1.457723 17 1 0 0.254980 -1.153606 1.811000 18 1 0 -1.475709 -1.157919 2.168250 19 8 0 1.673218 1.160906 -0.185407 20 8 0 1.673027 -1.160949 -0.185620 21 6 0 2.327919 -0.000129 0.371212 22 1 0 2.195928 -0.000223 1.461929 23 1 0 3.369563 -0.000181 0.020542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486684 0.000000 3 C 2.397840 2.631298 0.000000 4 C 1.345105 2.397827 1.486687 0.000000 5 H 1.081955 2.229354 3.423416 2.149665 0.000000 6 H 2.149661 3.423405 2.229352 1.081956 2.565169 7 C 2.535056 1.775071 2.678721 2.912716 3.264566 8 H 2.826487 2.331561 3.517659 3.396412 3.226514 9 C 2.912769 2.678785 1.775103 2.535100 3.818545 10 H 3.396429 3.517696 2.331587 2.826511 4.144141 11 H 3.359271 3.729155 1.098150 2.189102 4.308585 12 H 2.189105 1.098152 3.729156 3.359266 2.486454 13 C 2.920600 2.529500 1.530303 2.540896 3.975947 14 H 3.873625 3.264303 2.141699 3.450010 4.947565 15 H 3.455529 3.302905 2.194674 2.970873 4.419868 16 C 2.540881 1.530306 2.529518 2.920570 3.442864 17 H 3.450019 2.141709 3.264401 3.873655 4.308354 18 H 2.970772 2.194675 3.302839 3.455381 3.687115 19 O 4.188361 3.611340 2.632905 3.797261 5.152057 20 O 3.797168 2.632789 3.611229 4.188267 4.537293 21 C 4.564375 3.542604 3.542587 4.564369 5.473031 22 H 4.819692 3.688562 3.688496 4.819663 5.785382 23 H 5.515561 4.510815 4.510842 5.515575 6.365135 6 7 8 9 10 6 H 0.000000 7 C 3.818509 0.000000 8 H 4.144145 1.093065 0.000000 9 C 3.264604 1.529581 2.286420 0.000000 10 H 3.226536 2.286439 2.636652 1.093062 0.000000 11 H 2.486443 3.589237 4.386333 2.345190 2.552175 12 H 4.308584 2.345163 2.552138 3.589283 4.386355 13 C 3.442882 3.036737 4.060186 2.619927 3.524293 14 H 4.308365 3.305756 4.393247 2.720386 3.635912 15 H 3.687213 4.090760 5.074463 3.632232 4.432331 16 C 3.975910 2.619936 3.524300 3.036860 4.060282 17 H 4.947593 2.720514 3.636007 3.306001 4.393481 18 H 4.419687 3.632243 4.432341 4.090843 5.074499 19 O 4.537373 2.371814 3.205026 1.440146 2.037259 20 O 5.151988 1.440139 2.037271 2.371803 3.205082 21 C 5.473030 2.362212 3.162986 2.362207 3.163018 22 H 5.785343 3.001786 3.935542 3.001761 3.935532 23 H 6.365167 3.127893 3.683537 3.127907 3.683614 11 12 13 14 15 11 H 0.000000 12 H 4.826768 0.000000 13 C 2.196994 3.502570 0.000000 14 H 2.499122 4.168692 1.110354 0.000000 15 H 2.549656 4.204388 1.103195 1.767175 0.000000 16 C 3.502584 2.196994 1.541666 2.188320 2.187813 17 H 4.168803 2.499077 2.188320 2.306503 2.909132 18 H 4.204303 2.549710 2.187815 2.909209 2.315346 19 O 2.905667 4.432829 2.933773 2.448936 3.931354 20 O 4.432748 2.905550 3.490765 3.369186 4.564011 21 C 4.078908 4.078911 3.331477 2.774733 4.363038 22 H 4.214121 4.214208 3.021469 2.284294 3.913867 23 H 4.940246 4.940174 4.407974 3.772956 5.424783 16 17 18 19 20 16 C 0.000000 17 H 1.110353 0.000000 18 H 1.103195 1.767182 0.000000 19 O 3.491004 3.369571 4.564252 0.000000 20 O 2.933679 2.448960 3.931317 2.321855 0.000000 21 C 3.331575 2.774991 4.363189 1.444459 1.444455 22 H 3.021602 2.284605 3.914086 2.082105 2.082097 23 H 4.408047 3.773163 5.424912 2.065944 2.065943 21 22 23 21 C 0.000000 22 H 1.098674 0.000000 23 H 1.099086 1.858767 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9436650 1.1337252 1.0501189 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5664798649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.792142215856E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=6.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001045277 0.002004775 -0.002937611 2 6 0.048570874 0.013049777 -0.026123340 3 6 0.048573232 -0.013042111 -0.026127853 4 6 0.001048004 -0.002001522 -0.002939406 5 1 -0.002055867 -0.000977274 0.003664794 6 1 -0.002055174 0.000976499 0.003664772 7 6 -0.039418609 -0.012229065 0.032786923 8 1 0.000762422 0.002770912 -0.000070761 9 6 -0.039424351 0.012217701 0.032794008 10 1 0.000761662 -0.002771555 -0.000071675 11 1 0.001281221 -0.000683942 -0.000713340 12 1 0.001281085 0.000684243 -0.000713203 13 6 0.000529507 -0.000202381 -0.001643611 14 1 -0.000706831 -0.000075134 0.001861215 15 1 -0.001508219 0.000560399 -0.002324421 16 6 0.000531553 0.000204913 -0.001647231 17 1 -0.000706645 0.000074844 0.001860180 18 1 -0.001507459 -0.000559712 -0.002324837 19 8 -0.005067218 -0.001838032 -0.002740549 20 8 -0.005055579 0.001834692 -0.002740873 21 6 -0.006195386 0.000001572 -0.002915993 22 1 -0.000138505 -0.000000029 -0.000171855 23 1 -0.000544995 0.000000429 -0.000425335 ------------------------------------------------------------------- Cartesian Forces: Max 0.048573232 RMS 0.013306967 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 = 0.000005223 at pt 29 Maximum DWI gradient std dev = 0.001307936 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57693 # 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 -2.056117 -0.671754 -0.705310 2 6 0 -0.928445 -1.311156 0.035516 3 6 0 -0.928346 1.311201 0.035922 4 6 0 -2.056072 0.672099 -0.705087 5 1 0 -2.732365 -1.286433 -1.283463 6 1 0 -2.732291 1.287008 -1.283030 7 6 0 0.457669 -0.768647 -0.861544 8 1 0 0.463166 -1.306797 -1.815475 9 6 0 0.457756 0.768908 -0.861343 10 1 0 0.463246 1.307336 -1.815113 11 1 0 -0.935245 2.410615 0.012029 12 1 0 -0.935394 -2.410564 0.011269 13 6 0 -0.725337 0.770543 1.457238 14 1 0 0.252129 1.152717 1.819136 15 1 0 -1.481998 1.159740 2.158573 16 6 0 -0.725478 -0.770970 1.457020 17 1 0 0.251879 -1.153426 1.818909 18 1 0 -1.482293 -1.160230 2.158154 19 8 0 1.671779 1.160430 -0.186125 20 8 0 1.671590 -1.160474 -0.186338 21 6 0 2.325676 -0.000128 0.370179 22 1 0 2.195286 -0.000223 1.461195 23 1 0 3.367198 -0.000179 0.018714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493084 0.000000 3 C 2.398625 2.622357 0.000000 4 C 1.343853 2.398611 1.493088 0.000000 5 H 1.081389 2.234825 3.426800 2.151218 0.000000 6 H 2.151214 3.426789 2.234823 1.081390 2.573441 7 C 2.520499 1.737914 2.655607 2.901572 3.259207 8 H 2.825338 2.315765 3.495410 3.390509 3.239579 9 C 2.901622 2.655668 1.737943 2.520540 3.818308 10 H 3.390524 3.495444 2.315788 2.825358 4.149966 11 H 3.357370 3.721852 1.099696 2.189280 4.310001 12 H 2.189284 1.099697 3.721853 3.357364 2.483768 13 C 2.920242 2.529035 1.534166 2.540905 3.971241 14 H 3.876792 3.262779 2.144409 3.454054 4.948007 15 H 3.447580 3.304409 2.198890 2.961064 4.403952 16 C 2.540889 1.534168 2.529053 2.920212 3.435629 17 H 3.454060 2.144419 3.262876 3.876820 4.306752 18 H 2.960963 2.198890 3.304345 3.447433 3.663787 19 O 4.186127 3.594305 2.613941 3.795348 5.156333 20 O 3.795258 2.613830 3.594197 4.186036 4.540305 21 C 4.561564 3.524215 3.524198 4.561557 5.474749 22 H 4.818623 3.675433 3.675366 4.818594 5.785260 23 H 5.512492 4.491268 4.491293 5.512504 6.368263 6 7 8 9 10 6 H 0.000000 7 C 3.818273 0.000000 8 H 4.149972 1.095271 0.000000 9 C 3.259240 1.537554 2.284501 0.000000 10 H 3.239596 2.284520 2.614133 1.095268 0.000000 11 H 2.483756 3.579252 4.372011 2.323453 2.551755 12 H 4.309998 2.323428 2.551718 3.579296 4.372030 13 C 3.435648 3.024129 4.054445 2.602985 3.522664 14 H 4.306766 3.304532 4.393648 2.715614 3.643659 15 H 3.663886 4.074566 5.065622 3.610441 4.426730 16 C 3.971202 2.602995 3.522670 3.024247 4.054538 17 H 4.948032 2.715738 3.643749 3.304770 4.393876 18 H 4.403773 3.610452 4.426739 4.074644 5.065654 19 O 4.540381 2.377308 3.194172 1.443281 2.033651 20 O 5.156266 1.443274 2.033663 2.377297 3.194229 21 C 5.474746 2.365843 3.154901 2.365837 3.154934 22 H 5.785219 3.000818 3.929878 3.000793 3.929870 23 H 6.368293 3.135404 3.674900 3.135418 3.674977 11 12 13 14 15 11 H 0.000000 12 H 4.821179 0.000000 13 C 2.196026 3.500627 0.000000 14 H 2.501560 4.168400 1.110165 0.000000 15 H 2.543870 4.201995 1.102670 1.767049 0.000000 16 C 3.500641 2.196026 1.541512 2.188015 2.189096 17 H 4.168509 2.501514 2.188015 2.306143 2.910745 18 H 4.201910 2.543924 2.189097 2.910820 2.319970 19 O 2.898069 4.425869 2.932374 2.456937 3.929875 20 O 4.425791 2.897955 3.489330 3.374559 4.563674 21 C 4.071064 4.071068 3.329310 2.779951 4.363717 22 H 4.208617 4.208704 3.020618 2.287631 3.918452 23 H 4.931835 4.931765 4.405928 3.778141 5.425782 16 17 18 19 20 16 C 0.000000 17 H 1.110163 0.000000 18 H 1.102670 1.767056 0.000000 19 O 3.489566 3.374938 4.563910 0.000000 20 O 2.932281 2.456958 3.929837 2.320904 0.000000 21 C 3.329408 2.780206 4.363865 1.443589 1.443586 22 H 3.020750 2.287940 3.918668 2.082028 2.082020 23 H 4.406000 3.778345 5.425909 2.064805 2.064804 21 22 23 21 C 0.000000 22 H 1.098781 0.000000 23 H 1.099225 1.858529 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9502818 1.1386268 1.0534779 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9469448540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000268 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873985494935E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001989809 0.001439747 -0.002096422 2 6 0.044392169 0.011820136 -0.024081531 3 6 0.044395278 -0.011813407 -0.024085964 4 6 0.001992495 -0.001436755 -0.002098041 5 1 -0.001869487 -0.000921795 0.003647416 6 1 -0.001868825 0.000921035 0.003647396 7 6 -0.035411733 -0.010065434 0.030325528 8 1 0.000354201 0.002572279 0.000142517 9 6 -0.035417975 0.010054899 0.030332051 10 1 0.000353466 -0.002572912 0.000141713 11 1 0.001392712 -0.000638504 -0.000751047 12 1 0.001392503 0.000638779 -0.000750889 13 6 0.000677897 -0.000213179 -0.002244009 14 1 -0.000768301 -0.000015300 0.001844539 15 1 -0.001560254 0.000516259 -0.002435567 16 6 0.000679929 0.000215875 -0.002247543 17 1 -0.000768109 0.000015035 0.001843483 18 1 -0.001559466 -0.000515513 -0.002435928 19 8 -0.005663271 -0.001710679 -0.002613625 20 8 -0.005651615 0.001707402 -0.002614105 21 6 -0.006353860 0.000001610 -0.002863171 22 1 -0.000162203 -0.000000020 -0.000173979 23 1 -0.000565359 0.000000443 -0.000432824 ------------------------------------------------------------------- Cartesian Forces: Max 0.044395278 RMS 0.012144030 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 = 0.000005561 at pt 19 Maximum DWI gradient std dev = 0.001351718 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.83463 # 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 -2.055153 -0.671259 -0.705961 2 6 0 -0.911833 -1.306782 0.026494 3 6 0 -0.911733 1.306829 0.026898 4 6 0 -2.055107 0.671605 -0.705739 5 1 0 -2.740833 -1.290719 -1.266564 6 1 0 -2.740756 1.291291 -1.266130 7 6 0 0.444570 -0.772194 -0.850137 8 1 0 0.464036 -1.295340 -1.814685 9 6 0 0.444654 0.772451 -0.849933 10 1 0 0.464111 1.295876 -1.814327 11 1 0 -0.928520 2.407817 0.008452 12 1 0 -0.928670 -2.407764 0.007692 13 6 0 -0.725057 0.770457 1.456241 14 1 0 0.248435 1.152806 1.827727 15 1 0 -1.489476 1.162042 2.147033 16 6 0 -0.725197 -0.770883 1.456022 17 1 0 0.248186 -1.153516 1.827495 18 1 0 -1.489767 -1.162528 2.146612 19 8 0 1.670026 1.159950 -0.186873 20 8 0 1.669841 -1.159995 -0.187086 21 6 0 2.323147 -0.000128 0.369066 22 1 0 2.194461 -0.000223 1.460380 23 1 0 3.364502 -0.000177 0.016669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499186 0.000000 3 C 2.399443 2.613611 0.000000 4 C 1.342864 2.399428 1.499190 0.000000 5 H 1.080816 2.239977 3.430147 2.153012 0.000000 6 H 2.153008 3.430134 2.239976 1.080817 2.582010 7 C 2.505911 1.701204 2.632695 2.890292 3.254085 8 H 2.822243 2.298496 3.472096 3.383004 3.251406 9 C 2.890340 2.632754 1.701229 2.505947 3.818060 10 H 3.383015 3.472128 2.298516 2.822259 4.154779 11 H 3.355651 3.714680 1.101270 2.189451 4.311532 12 H 2.189455 1.101271 3.714681 3.355645 2.481018 13 C 2.919387 2.528633 1.538039 2.540268 3.965535 14 H 3.879859 3.261937 2.147719 3.457790 4.947845 15 H 3.438104 3.305367 2.202209 2.949368 4.385724 16 C 2.540251 1.538041 2.528652 2.919356 3.427169 17 H 3.457794 2.147729 3.262033 3.879884 4.304214 18 H 2.949268 2.202208 3.305304 3.437959 3.637495 19 O 4.183269 3.577190 2.594754 3.792666 5.160154 20 O 3.792581 2.594649 3.577085 4.183180 4.542731 21 C 4.558027 3.505681 3.505662 4.558019 5.475838 22 H 4.816902 3.662265 3.662198 4.816872 5.784352 23 H 5.508648 4.471504 4.471527 5.508659 6.370816 6 7 8 9 10 6 H 0.000000 7 C 3.818026 0.000000 8 H 4.154788 1.097457 0.000000 9 C 3.254114 1.544645 2.281859 0.000000 10 H 3.251418 2.281876 2.591216 1.097455 0.000000 11 H 2.481006 3.568616 4.356192 2.301489 2.549187 12 H 4.311529 2.301466 2.549152 3.568656 4.356207 13 C 3.427188 3.011176 4.047272 2.585859 3.519489 14 H 4.304230 3.303793 4.393981 2.711649 3.651239 15 H 3.637595 4.057688 5.054715 3.588098 4.418913 16 C 3.965496 2.585870 3.519495 3.011289 4.047361 17 H 4.947866 2.711768 3.651326 3.304024 4.394202 18 H 4.385546 3.588109 4.418921 4.057760 5.054744 19 O 4.542802 2.382192 3.183179 1.446146 2.030101 20 O 5.160088 1.446138 2.030114 2.382183 3.183237 21 C 5.475833 2.368881 3.146846 2.368876 3.146879 22 H 5.784310 2.999424 3.923996 2.999399 3.923989 23 H 6.370843 3.142191 3.666607 3.142207 3.666683 11 12 13 14 15 11 H 0.000000 12 H 4.815580 0.000000 13 C 2.195094 3.498691 0.000000 14 H 2.504005 4.168424 1.109900 0.000000 15 H 2.537746 4.199380 1.102211 1.767024 0.000000 16 C 3.498704 2.195094 1.541341 2.187854 2.190393 17 H 4.168531 2.503959 2.187854 2.306322 2.912625 18 H 4.199296 2.537799 2.190394 2.912697 2.324570 19 O 2.889250 4.418105 2.930520 2.465682 3.928049 20 O 4.418031 2.889139 3.487507 3.380668 4.563031 21 C 4.062214 4.062218 3.326755 2.785925 4.364390 22 H 4.202352 4.202440 3.019528 2.291601 3.923486 23 H 4.922249 4.922182 4.403491 3.784068 5.426813 16 17 18 19 20 16 C 0.000000 17 H 1.109898 0.000000 18 H 1.102211 1.767031 0.000000 19 O 3.487737 3.381040 4.563261 0.000000 20 O 2.930429 2.465701 3.928012 2.319945 0.000000 21 C 3.326851 2.786177 4.364535 1.442711 1.442708 22 H 3.019659 2.291909 3.923698 2.081940 2.081932 23 H 4.403562 3.784271 5.426937 2.063631 2.063630 21 22 23 21 C 0.000000 22 H 1.098875 0.000000 23 H 1.099365 1.858305 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9572937 1.1438448 1.0570051 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3601139749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947716665437E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.39D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002798024 0.000993895 -0.001240117 2 6 0.039007445 0.010067813 -0.021168856 3 6 0.039011168 -0.010062225 -0.021172926 4 6 0.002800657 -0.000991167 -0.001241576 5 1 -0.001648170 -0.000840028 0.003552391 6 1 -0.001647545 0.000839310 0.003552367 7 6 -0.030289182 -0.007781624 0.026868861 8 1 0.000031243 0.002327776 0.000265337 9 6 -0.030295674 0.007772094 0.026874637 10 1 0.000030531 -0.002328368 0.000264653 11 1 0.001443693 -0.000552214 -0.000758081 12 1 0.001443412 0.000552459 -0.000757920 13 6 0.000712857 -0.000200701 -0.002730851 14 1 -0.000817509 0.000044959 0.001777870 15 1 -0.001571135 0.000445306 -0.002470754 16 6 0.000714865 0.000203520 -0.002734240 17 1 -0.000817300 -0.000045181 0.001776808 18 1 -0.001570325 -0.000444527 -0.002471036 19 8 -0.006102061 -0.001518695 -0.002418519 20 8 -0.006090499 0.001515542 -0.002419196 21 6 -0.006383317 0.000001615 -0.002745008 22 1 -0.000186253 -0.000000013 -0.000172555 23 1 -0.000574924 0.000000456 -0.000431286 ------------------------------------------------------------------- Cartesian Forces: Max 0.039011168 RMS 0.010627637 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 = 0.000006015 at pt 19 Maximum DWI gradient std dev = 0.001564428 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.09232 # 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 -2.053694 -0.670869 -0.706312 2 6 0 -0.895289 -1.302627 0.017547 3 6 0 -0.895187 1.302677 0.017950 4 6 0 -2.053647 0.671216 -0.706091 5 1 0 -2.749404 -1.295195 -1.247727 6 1 0 -2.749324 1.295763 -1.247294 7 6 0 0.431961 -0.775244 -0.838718 8 1 0 0.463539 -1.283493 -1.813328 9 6 0 0.432042 0.775497 -0.838511 10 1 0 0.463611 1.284026 -1.812974 11 1 0 -0.920615 2.405142 0.004355 12 1 0 -0.920767 -2.405087 0.003596 13 6 0 -0.724748 0.770370 1.454890 14 1 0 0.243934 1.153239 1.837205 15 1 0 -1.498122 1.164256 2.133709 16 6 0 -0.724887 -0.770795 1.454669 17 1 0 0.243686 -1.153951 1.836967 18 1 0 -1.498409 -1.164738 2.133286 19 8 0 1.667874 1.159472 -0.187661 20 8 0 1.667693 -1.159519 -0.187874 21 6 0 2.320233 -0.000127 0.367845 22 1 0 2.193369 -0.000223 1.459453 23 1 0 3.361355 -0.000175 0.014334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504990 0.000000 3 C 2.400329 2.605304 0.000000 4 C 1.342085 2.400313 1.504994 0.000000 5 H 1.080243 2.244708 3.433511 2.155045 0.000000 6 H 2.155041 3.433496 2.244708 1.080243 2.590958 7 C 2.491366 1.665207 2.610163 2.878903 3.249418 8 H 2.817314 2.280106 3.447896 3.373883 3.262368 9 C 2.878947 2.610219 1.665228 2.491398 3.817960 10 H 3.373891 3.447926 2.280123 2.817324 4.158768 11 H 3.354215 3.707879 1.102842 2.189747 4.313312 12 H 2.189751 1.102843 3.707880 3.354209 2.478222 13 C 2.917887 2.528311 1.541817 2.538827 3.958526 14 H 3.882776 3.261942 2.151655 3.461153 4.946889 15 H 3.426669 3.305611 2.204343 2.935329 4.364483 16 C 2.538810 1.541818 2.528329 2.917856 3.417105 17 H 3.461155 2.151664 3.262036 3.882798 4.300451 18 H 2.935229 2.204341 3.305550 3.426526 3.607390 19 O 4.179619 3.560035 2.575279 3.789048 5.163475 20 O 3.788968 2.575180 3.559933 4.179534 4.544495 21 C 4.553564 3.486946 3.486925 4.553555 5.476174 22 H 4.814338 3.648994 3.648925 4.814307 5.782454 23 H 5.503810 4.451451 4.451471 5.503820 6.372696 6 7 8 9 10 6 H 0.000000 7 C 3.817928 0.000000 8 H 4.158779 1.099627 0.000000 9 C 3.249442 1.550740 2.278310 0.000000 10 H 3.262374 2.278326 2.567519 1.099626 0.000000 11 H 2.478209 3.557398 4.338880 2.279441 2.544733 12 H 4.313309 2.279420 2.544699 3.557436 4.338892 13 C 3.417125 2.997921 4.038766 2.568634 3.514965 14 H 4.300470 3.303780 4.394574 2.708788 3.659121 15 H 3.607489 4.040074 5.041695 3.565215 4.408973 16 C 3.958486 2.568645 3.514971 2.998029 4.038850 17 H 4.946905 2.708903 3.659204 3.304002 4.394789 18 H 4.364307 3.565227 4.408981 4.040140 5.041720 19 O 4.544561 2.386311 3.171954 1.448559 2.026673 20 O 5.163411 1.448550 2.026686 2.386303 3.172014 21 C 5.476167 2.371112 3.138767 2.371107 3.138800 22 H 5.782410 2.997466 3.917932 2.997441 3.917925 23 H 6.372720 3.147981 3.658496 3.147997 3.658572 11 12 13 14 15 11 H 0.000000 12 H 4.810229 0.000000 13 C 2.194287 3.496885 0.000000 14 H 2.506546 4.168973 1.109549 0.000000 15 H 2.531296 4.196538 1.101839 1.767143 0.000000 16 C 3.496897 2.194287 1.541165 2.187888 2.191668 17 H 4.169077 2.506500 2.187889 2.307191 2.914796 18 H 4.196455 2.531347 2.191670 2.914866 2.328994 19 O 2.879034 4.409504 2.928141 2.475424 3.925851 20 O 4.409432 2.878928 3.485242 3.387755 4.562023 21 C 4.052226 4.052233 3.323738 2.792899 4.365077 22 H 4.195234 4.195323 3.018151 2.296403 3.929089 23 H 4.911305 4.911242 4.400589 3.790981 5.427907 16 17 18 19 20 16 C 0.000000 17 H 1.109547 0.000000 18 H 1.101839 1.767150 0.000000 19 O 3.485467 3.388119 4.562247 0.000000 20 O 2.928052 2.475440 3.925814 2.318991 0.000000 21 C 3.323833 2.793147 4.365218 1.441814 1.441812 22 H 3.018281 2.296708 3.929296 2.081831 2.081823 23 H 4.400659 3.791181 5.428027 2.062393 2.062392 21 22 23 21 C 0.000000 22 H 1.098955 0.000000 23 H 1.099503 1.858107 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9646980 1.1494462 1.0607322 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8087703075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101111879257 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003424796 0.000632485 -0.000354937 2 6 0.032360815 0.007780365 -0.017383042 3 6 0.032364863 -0.007776064 -0.017386375 4 6 0.003427347 -0.000630022 -0.000356237 5 1 -0.001391121 -0.000724466 0.003358237 6 1 -0.001390534 0.000723819 0.003358200 7 6 -0.024040532 -0.005395441 0.022326102 8 1 -0.000191405 0.002032844 0.000295925 9 6 -0.024046893 0.005387066 0.022330869 10 1 -0.000192084 -0.002033372 0.000295361 11 1 0.001422318 -0.000424266 -0.000727521 12 1 0.001421967 0.000424476 -0.000727375 13 6 0.000600909 -0.000158564 -0.003054696 14 1 -0.000850013 0.000101271 0.001654123 15 1 -0.001530453 0.000344414 -0.002407745 16 6 0.000602887 0.000161443 -0.003057878 17 1 -0.000849777 -0.000101430 0.001653081 18 1 -0.001529634 -0.000343638 -0.002407926 19 8 -0.006304202 -0.001245708 -0.002139248 20 8 -0.006292898 0.001242748 -0.002140170 21 6 -0.006237496 0.000001583 -0.002545620 22 1 -0.000210003 -0.000000007 -0.000166286 23 1 -0.000568857 0.000000465 -0.000416845 ------------------------------------------------------------------- Cartesian Forces: Max 0.032364863 RMS 0.008746058 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 = 0.000006468 at pt 19 Maximum DWI gradient std dev = 0.002060019 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.34999 # 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 -2.051577 -0.670570 -0.706220 2 6 0 -0.878843 -1.298910 0.008805 3 6 0 -0.878738 1.298962 0.009206 4 6 0 -2.051528 0.670918 -0.705999 5 1 0 -2.758275 -1.299894 -1.226072 6 1 0 -2.758191 1.300459 -1.225639 7 6 0 0.420137 -0.777667 -0.827429 8 1 0 0.461780 -1.270958 -1.811732 9 6 0 0.420215 0.777915 -0.827220 10 1 0 0.461847 1.271488 -1.811381 11 1 0 -0.911204 2.402807 -0.000386 12 1 0 -0.911358 -2.402752 -0.001144 13 6 0 -0.724482 0.770294 1.453078 14 1 0 0.238220 1.154151 1.847959 15 1 0 -1.508456 1.166228 2.118015 16 6 0 -0.724620 -0.770717 1.452855 17 1 0 0.237974 -1.154863 1.847714 18 1 0 -1.508737 -1.166705 2.117591 19 8 0 1.665176 1.159018 -0.188498 20 8 0 1.664999 -1.159066 -0.188712 21 6 0 2.316752 -0.000126 0.366470 22 1 0 2.191846 -0.000223 1.458364 23 1 0 3.357553 -0.000172 0.011585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510423 0.000000 3 C 2.401341 2.597872 0.000000 4 C 1.341488 2.401324 1.510428 0.000000 5 H 1.079684 2.248820 3.436950 2.157329 0.000000 6 H 2.157325 3.436935 2.248819 1.079685 2.600353 7 C 2.477000 1.630438 2.588324 2.867450 3.245604 8 H 2.810619 2.261062 3.423053 3.363070 3.273009 9 C 2.867491 2.588376 1.630453 2.477026 3.818269 10 H 3.363074 3.423079 2.261075 2.810624 4.162185 11 H 3.353252 3.701870 1.104364 2.190358 4.315551 12 H 2.190362 1.104365 3.701871 3.353245 2.475448 13 C 2.915448 2.528113 1.545332 2.536245 3.949663 14 H 3.885435 3.263100 2.156288 3.463981 4.944794 15 H 3.412493 3.304857 2.204821 2.918101 4.338977 16 C 2.536227 1.545332 2.528131 2.915416 3.404766 17 H 3.463981 2.156297 3.263191 3.885454 4.294963 18 H 2.918002 2.204819 3.304799 3.412352 3.571998 19 O 4.174886 3.542932 2.555420 3.784169 5.166210 20 O 3.784096 2.555328 3.542834 4.174806 4.545471 21 C 4.547797 3.467937 3.467914 4.547786 5.475536 22 H 4.810554 3.635511 3.635441 4.810522 5.779191 23 H 5.497577 4.431001 4.431017 5.497585 6.373729 6 7 8 9 10 6 H 0.000000 7 C 3.818239 0.000000 8 H 4.162199 1.101781 0.000000 9 C 3.245621 1.555582 2.273515 0.000000 10 H 3.273008 2.273529 2.542446 1.101780 0.000000 11 H 2.475435 3.545685 4.320023 2.257566 2.538671 12 H 4.315547 2.257548 2.538640 3.545720 4.320033 13 C 3.404786 2.984468 4.029008 2.551499 3.509311 14 H 4.294985 3.304953 4.395960 2.707630 3.668044 15 H 3.572097 4.021670 5.026391 3.541887 4.396967 16 C 3.949622 2.551512 3.509318 2.984569 4.029087 17 H 4.944807 2.707739 3.668120 3.305165 4.396166 18 H 4.338804 3.541899 4.396975 4.021731 5.026411 19 O 4.545530 2.389373 3.160353 1.450218 2.023461 20 O 5.166149 1.450209 2.023475 2.389368 3.160415 21 C 5.475526 2.372154 3.130574 2.372150 3.130608 22 H 5.779145 2.994699 3.911703 2.994674 3.911697 23 H 6.373750 3.152278 3.650326 3.152295 3.650401 11 12 13 14 15 11 H 0.000000 12 H 4.805559 0.000000 13 C 2.193746 3.495412 0.000000 14 H 2.509322 4.170404 1.109087 0.000000 15 H 2.524571 4.193444 1.101598 1.767471 0.000000 16 C 3.495423 2.193746 1.541012 2.188216 2.192850 17 H 4.170504 2.509276 2.188217 2.309015 2.917284 18 H 4.193362 2.524622 2.192852 2.917350 2.332933 19 O 2.867076 4.399981 2.925123 2.486641 3.923263 20 O 4.399912 2.866976 3.482460 3.396278 4.560570 21 C 4.040838 4.040847 3.320146 2.801332 4.365834 22 H 4.187054 4.187145 3.016405 2.302394 3.935478 23 H 4.898646 4.898587 4.397104 3.799337 5.429141 16 17 18 19 20 16 C 0.000000 17 H 1.109085 0.000000 18 H 1.101599 1.767477 0.000000 19 O 3.482678 3.396633 4.560785 0.000000 20 O 2.925037 2.486654 3.923226 2.318084 0.000000 21 C 3.320239 2.801574 4.365971 1.440888 1.440885 22 H 3.016533 2.302695 3.935680 2.081677 2.081668 23 H 4.397174 3.799533 5.429258 2.061042 2.061041 21 22 23 21 C 0.000000 22 H 1.099015 0.000000 23 H 1.099641 1.857967 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9724861 1.1555501 1.0647115 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2974279506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106197336134 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.69D-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 0.003791789 0.000328485 0.000576526 2 6 0.024489918 0.005000146 -0.012798235 3 6 0.024493817 -0.004997184 -0.012800376 4 6 0.003794201 -0.000326294 0.000575407 5 1 -0.001093672 -0.000561897 0.003028846 6 1 -0.001093136 0.000561363 0.003028782 7 6 -0.016777591 -0.002993279 0.016639012 8 1 -0.000299731 0.001672960 0.000237005 9 6 -0.016783287 0.002986163 0.016642435 10 1 -0.000300357 -0.001673411 0.000236555 11 1 0.001311975 -0.000257971 -0.000650168 12 1 0.001311565 0.000258147 -0.000650058 13 6 0.000293599 -0.000077534 -0.003144846 14 1 -0.000858416 0.000146797 0.001460040 15 1 -0.001419714 0.000209702 -0.002212191 16 6 0.000295555 0.000080383 -0.003147748 17 1 -0.000858141 -0.000146870 0.001459055 18 1 -0.001418907 -0.000208984 -0.002212250 19 8 -0.006143113 -0.000866497 -0.001748981 20 8 -0.006132338 0.000863818 -0.001750199 21 6 -0.005833614 0.000001494 -0.002233793 22 1 -0.000231850 -0.000000002 -0.000152665 23 1 -0.000538551 0.000000466 -0.000382152 ------------------------------------------------------------------- Cartesian Forces: Max 0.024493817 RMS 0.006522743 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 = 0.000006684 at pt 19 Maximum DWI gradient std dev = 0.003137930 at pt 73 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25757 NET REACTION COORDINATE UP TO THIS POINT = 3.60755 # 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 -2.048458 -0.670370 -0.705296 2 6 0 -0.862604 -1.296098 0.000520 3 6 0 -0.862497 1.296152 0.000920 4 6 0 -2.048407 0.670721 -0.705076 5 1 0 -2.767789 -1.304753 -1.200023 6 1 0 -2.767700 1.305313 -1.199591 7 6 0 0.409744 -0.779203 -0.816700 8 1 0 0.458906 -1.257344 -1.810460 9 6 0 0.409818 0.779447 -0.816489 10 1 0 0.458968 1.257870 -1.810113 11 1 0 -0.899650 2.401255 -0.005984 12 1 0 -0.899808 -2.401198 -0.006742 13 6 0 -0.724467 0.770269 1.450596 14 1 0 0.230445 1.155801 1.860735 15 1 0 -1.521509 1.167565 2.098952 16 6 0 -0.724604 -0.770690 1.450371 17 1 0 0.230201 -1.156513 1.860481 18 1 0 -1.521782 -1.168035 2.098529 19 8 0 1.661669 1.158659 -0.189385 20 8 0 1.661498 -1.158708 -0.189599 21 6 0 2.312370 -0.000125 0.364868 22 1 0 2.189529 -0.000223 1.457029 23 1 0 3.352713 -0.000167 0.008234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515243 0.000000 3 C 2.402593 2.592250 0.000000 4 C 1.341091 2.402576 1.515249 0.000000 5 H 1.079182 2.251913 3.440510 2.159856 0.000000 6 H 2.159852 3.440494 2.251913 1.079182 2.610065 7 C 2.463131 1.598092 2.567917 2.856090 3.243433 8 H 2.802285 2.242217 3.398167 3.350512 3.284272 9 C 2.856126 2.567966 1.598101 2.463150 3.819447 10 H 3.350510 3.398190 2.242225 2.802282 4.165478 11 H 3.353159 3.697544 1.105749 2.191602 4.318584 12 H 2.191606 1.105749 3.697546 3.353153 2.472947 13 C 2.911402 2.528176 1.548278 2.531728 3.937850 14 H 3.887520 3.266032 2.161743 3.465812 4.940847 15 H 3.394037 3.302607 2.202855 2.896040 4.306833 16 C 2.531709 1.548278 2.528192 2.911369 3.388867 17 H 3.465809 2.161750 3.266118 3.887534 4.286794 18 H 2.895944 2.202852 3.302551 3.393900 3.528692 19 O 4.168519 3.526166 2.535060 3.777391 5.168160 20 O 3.777326 2.534978 3.526072 4.168444 4.545423 21 C 4.539966 3.448587 3.448560 4.539955 5.473477 22 H 4.804714 3.621633 3.621561 4.804682 5.773797 23 H 5.489166 4.410033 4.410044 5.489171 6.373569 6 7 8 9 10 6 H 0.000000 7 C 3.819420 0.000000 8 H 4.165496 1.103899 0.000000 9 C 3.243444 1.558650 2.266915 0.000000 10 H 3.284262 2.266927 2.515214 1.103898 0.000000 11 H 2.472933 3.533707 4.299668 2.236490 2.531413 12 H 4.318580 2.236476 2.531384 3.533739 4.299674 13 C 3.388888 2.971183 4.018217 2.535027 3.502926 14 H 4.286820 3.308330 4.399220 2.709492 3.679370 15 H 3.528789 4.002583 5.008565 3.518587 4.383062 16 C 3.937807 2.535040 3.502934 2.971277 4.018289 17 H 4.940854 2.709593 3.679440 3.308530 4.399414 18 H 4.306664 3.518600 4.383069 4.002636 5.008579 19 O 4.545474 2.390847 3.148268 1.450583 2.020666 20 O 5.168102 1.450575 2.020679 2.390844 3.148331 21 C 5.473464 2.371297 3.122175 2.371294 3.122209 22 H 5.773749 2.990700 3.905367 2.990676 3.905362 23 H 6.373584 3.154121 3.641738 3.154139 3.641813 11 12 13 14 15 11 H 0.000000 12 H 4.802452 0.000000 13 C 2.193725 3.494678 0.000000 14 H 2.512551 4.173389 1.108470 0.000000 15 H 2.517827 4.190051 1.101583 1.768114 0.000000 16 C 3.494688 2.193725 1.540958 2.189037 2.193752 17 H 4.173484 2.512505 2.189038 2.312314 2.920051 18 H 4.189971 2.517877 2.193753 2.920113 2.335601 19 O 2.852724 4.389430 2.921305 2.500280 3.920355 20 O 4.389365 2.852632 3.479084 3.407160 4.558569 21 C 4.027558 4.027571 3.315824 2.812151 4.366826 22 H 4.177383 4.177476 3.014145 2.310278 3.943044 23 H 4.883607 4.883555 4.392878 3.810063 5.430721 16 17 18 19 20 16 C 0.000000 17 H 1.108469 0.000000 18 H 1.101584 1.768119 0.000000 19 O 3.479293 3.407502 4.558773 0.000000 20 O 2.921223 2.500289 3.920318 2.317367 0.000000 21 C 3.315915 2.812387 4.366957 1.439926 1.439924 22 H 3.014271 2.310573 3.943240 2.081423 2.081415 23 H 4.392946 3.810254 5.430833 2.059505 2.059505 21 22 23 21 C 0.000000 22 H 1.099048 0.000000 23 H 1.099774 1.857957 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805611 1.1623587 1.0690145 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8303524106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000580 0.000000 0.000297 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109844777652 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.60D-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 0.003744389 0.000065461 0.001556582 2 6 0.015747544 0.001944931 -0.007720721 3 6 0.015750656 -0.001943218 -0.007721269 4 6 0.003746535 -0.000063543 0.001555706 5 1 -0.000745301 -0.000332477 0.002504041 6 1 -0.000744842 0.000332110 0.002503931 7 6 -0.008992039 -0.000844639 0.009920339 8 1 -0.000279660 0.001220481 0.000102722 9 6 -0.008996426 0.000838836 0.009922108 10 1 -0.000280194 -0.001220865 0.000102381 11 1 0.001088447 -0.000069460 -0.000513853 12 1 0.001088001 0.000069599 -0.000513800 13 6 -0.000272279 0.000050554 -0.002884308 14 1 -0.000828585 0.000167482 0.001171522 15 1 -0.001203975 0.000041843 -0.001832198 16 6 -0.000270315 -0.000047878 -0.002886835 17 1 -0.000828254 -0.000167447 0.001170657 18 1 -0.001203218 -0.000041268 -0.001832125 19 8 -0.005397366 -0.000352054 -0.001206384 20 8 -0.005387584 0.000349787 -0.001207958 21 6 -0.005020767 0.000001316 -0.001751304 22 1 -0.000246882 0.000000002 -0.000126742 23 1 -0.000467884 0.000000447 -0.000312493 ------------------------------------------------------------------- Cartesian Forces: Max 0.015750656 RMS 0.004093734 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 = 0.000006124 at pt 28 Maximum DWI gradient std dev = 0.005682859 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25721 NET REACTION COORDINATE UP TO THIS POINT = 3.86476 # 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 -2.043667 -0.670324 -0.702345 2 6 0 -0.847042 -1.295340 -0.006703 3 6 0 -0.846931 1.295395 -0.006303 4 6 0 -2.043614 0.670677 -0.702126 5 1 0 -2.778359 -1.309093 -1.167200 6 1 0 -2.778263 1.309649 -1.166769 7 6 0 0.402398 -0.779438 -0.808143 8 1 0 0.455541 -1.242750 -1.810837 9 6 0 0.402468 0.779675 -0.807931 10 1 0 0.455596 1.243270 -1.810495 11 1 0 -0.884912 2.401519 -0.012652 12 1 0 -0.885077 -2.401460 -0.013409 13 6 0 -0.725439 0.770409 1.447081 14 1 0 0.218738 1.158653 1.876784 15 1 0 -1.539274 1.167168 2.075265 16 6 0 -0.725573 -0.770826 1.446853 17 1 0 0.218500 -1.159364 1.876517 18 1 0 -1.539536 -1.167631 2.074843 19 8 0 1.656972 1.158654 -0.190224 20 8 0 1.656811 -1.158705 -0.190441 21 6 0 2.306502 -0.000123 0.363002 22 1 0 2.185503 -0.000223 1.455361 23 1 0 3.346225 -0.000160 0.004207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518708 0.000000 3 C 2.404309 2.590735 0.000000 4 C 1.341001 2.404292 1.518714 0.000000 5 H 1.078836 2.253204 3.444046 2.162321 0.000000 6 H 2.162317 3.444029 2.253204 1.078836 2.618742 7 C 2.450782 1.571483 2.551216 2.845531 3.244483 8 H 2.793290 2.225846 3.375642 3.337097 3.297996 9 C 2.845561 2.551259 1.571487 2.450794 3.822261 10 H 3.337088 3.375658 2.225848 2.793276 4.169754 11 H 3.354789 3.697057 1.106794 2.194032 4.322818 12 H 2.194036 1.106794 3.697058 3.354782 2.471642 13 C 2.904043 2.528951 1.550063 2.523216 3.920876 14 H 3.887871 3.271925 2.168033 3.465131 4.933376 15 H 3.368368 3.298139 2.197432 2.866140 4.263892 16 C 2.523197 1.550063 2.528964 2.904010 3.367036 17 H 3.465124 2.168038 3.272002 3.887880 4.274084 18 H 2.866049 2.197429 3.298085 3.368238 3.473548 19 O 4.159586 3.510818 2.514369 3.767558 5.168792 20 O 3.767505 2.514300 3.510731 4.159519 4.543941 21 C 4.528587 3.429155 3.429124 4.528574 5.469070 22 H 4.794852 3.607116 3.607041 4.794818 5.764623 23 H 5.477159 4.388747 4.388751 5.477161 6.371501 6 7 8 9 10 6 H 0.000000 7 C 3.822238 0.000000 8 H 4.169779 1.105838 0.000000 9 C 3.244485 1.559113 2.258061 0.000000 10 H 3.297974 2.258072 2.486020 1.105838 0.000000 11 H 2.471628 3.522564 4.279133 2.218150 2.524032 12 H 4.322814 2.218141 2.524008 3.522592 4.279133 13 C 3.367058 2.959743 4.007687 2.521376 3.497176 14 H 4.274112 3.316438 4.406968 2.717549 3.695847 15 H 3.473640 3.984144 4.988866 3.497618 4.368572 16 C 3.920833 2.521388 3.497183 2.959827 4.007750 17 H 4.933376 2.717639 3.695907 3.316621 4.407144 18 H 4.263732 3.497629 4.368580 3.984189 4.988872 19 O 4.543979 2.389974 3.136329 1.448781 2.018846 20 O 5.168739 1.448775 2.018860 2.389976 3.136395 21 C 5.469053 2.367387 3.113801 2.367386 3.113835 22 H 5.764573 2.984977 3.899319 2.984953 3.899316 23 H 6.371510 3.151714 3.632419 3.151733 3.632492 11 12 13 14 15 11 H 0.000000 12 H 4.802978 0.000000 13 C 2.194714 3.495606 0.000000 14 H 2.516491 4.179191 1.107632 0.000000 15 H 2.512212 4.186363 1.101980 1.769202 0.000000 16 C 3.495614 2.194714 1.541235 2.190766 2.193817 17 H 4.179278 2.516447 2.190767 2.318017 2.922674 18 H 4.186287 2.512259 2.193818 2.922730 2.334799 19 O 2.835034 4.378091 2.916742 2.518142 3.917716 20 O 4.378030 2.834956 3.475352 3.422224 4.556102 21 C 4.011748 4.011768 3.310833 2.827200 4.368571 22 H 4.165437 4.165535 3.011233 2.321369 3.952347 23 H 4.865271 4.865231 4.387951 3.824993 5.433235 16 17 18 19 20 16 C 0.000000 17 H 1.107631 0.000000 18 H 1.101981 1.769206 0.000000 19 O 3.475548 3.422547 4.556291 0.000000 20 O 2.916664 2.518145 3.917681 2.317358 0.000000 21 C 3.310920 2.827423 4.368693 1.438997 1.438996 22 H 3.011356 2.321655 3.952533 2.080935 2.080927 23 H 4.388017 3.825175 5.433340 2.057725 2.057726 21 22 23 21 C 0.000000 22 H 1.099040 0.000000 23 H 1.099890 1.858259 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882578 1.1700703 1.0736053 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3899387684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000778 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112023098155 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.18D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002971700 -0.000139217 0.002444797 2 6 0.007473390 -0.000612229 -0.003131455 3 6 0.007475204 0.000612986 -0.003130541 4 6 0.002973295 0.000140886 0.002444263 5 1 -0.000340434 -0.000033922 0.001711618 6 1 -0.000340117 0.000033779 0.001711446 7 6 -0.002277445 0.000379680 0.003036697 8 1 -0.000131375 0.000652140 -0.000055624 9 6 -0.002280110 -0.000384143 0.003036915 10 1 -0.000131757 -0.000652500 -0.000055851 11 1 0.000731133 0.000083913 -0.000312865 12 1 0.000730693 -0.000083820 -0.000312870 13 6 -0.001084112 0.000201315 -0.002093924 14 1 -0.000730707 0.000130755 0.000757643 15 1 -0.000827008 -0.000121940 -0.001223120 16 6 -0.001082079 -0.000199062 -0.002095905 17 1 -0.000730292 -0.000130605 0.000757000 18 1 -0.000826387 0.000122249 -0.001222923 19 8 -0.003721968 0.000252804 -0.000494368 20 8 -0.003714032 -0.000254441 -0.000496342 21 6 -0.003568546 0.000000992 -0.001013813 22 1 -0.000239187 0.000000002 -0.000079737 23 1 -0.000329861 0.000000379 -0.000181042 ------------------------------------------------------------------- Cartesian Forces: Max 0.007475204 RMS 0.001938205 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 = 0.000004002 at pt 33 Maximum DWI gradient std dev = 0.012367709 at pt 37 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25547 NET REACTION COORDINATE UP TO THIS POINT = 4.12024 # 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 -2.037209 -0.670506 -0.694540 2 6 0 -0.833768 -1.298239 -0.011835 3 6 0 -0.833654 1.298296 -0.011432 4 6 0 -2.037153 0.670863 -0.694322 5 1 0 -2.788835 -1.310281 -1.129607 6 1 0 -2.788731 1.310837 -1.129180 7 6 0 0.400915 -0.778694 -0.806656 8 1 0 0.454559 -1.231561 -1.815316 9 6 0 0.400978 0.778920 -0.806444 10 1 0 0.454604 1.232070 -1.814979 11 1 0 -0.867536 2.404924 -0.019516 12 1 0 -0.867716 -2.404863 -0.020273 13 6 0 -0.729537 0.770913 1.442654 14 1 0 0.201188 1.162353 1.895535 15 1 0 -1.562513 1.163619 2.049363 16 6 0 -0.729665 -0.771326 1.442422 17 1 0 0.200961 -1.163057 1.895250 18 1 0 -1.562754 -1.164076 2.048946 19 8 0 1.651732 1.159619 -0.190547 20 8 0 1.651586 -1.159673 -0.190768 21 6 0 2.299255 -0.000121 0.361548 22 1 0 2.178178 -0.000223 1.453867 23 1 0 3.338620 -0.000150 0.001537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519343 0.000000 3 C 2.406524 2.596534 0.000000 4 C 1.341369 2.406509 1.519348 0.000000 5 H 1.078674 2.252076 3.446406 2.163199 0.000000 6 H 2.163196 3.446391 2.252075 1.078674 2.621117 7 C 2.443096 1.557597 2.543703 2.838663 3.249829 8 H 2.789234 2.217381 3.363579 3.329335 3.316021 9 C 2.838682 2.543736 1.557598 2.443098 3.826761 10 H 3.329310 3.363583 2.217380 2.789207 4.177700 11 H 3.358878 3.703325 1.107177 2.197802 4.327406 12 H 2.197804 1.107177 3.703326 3.358871 2.473749 13 C 2.890552 2.531362 1.550270 2.507296 3.897256 14 H 3.883076 3.280809 2.173914 3.458191 4.919923 15 H 3.334419 3.292469 2.190034 2.827702 4.210688 16 C 2.507277 1.550270 2.531370 2.890520 3.338560 17 H 3.458182 2.173917 3.280872 3.883079 4.255622 18 H 2.827619 2.190032 3.292418 3.334302 3.409963 19 O 4.148693 3.500103 2.495688 3.755069 5.167290 20 O 3.755033 2.495637 3.500027 4.148641 4.541083 21 C 4.513275 3.411797 3.411762 4.513259 5.461568 22 H 4.778537 3.592346 3.592268 4.778502 5.749940 23 H 5.461999 4.369673 4.369668 5.461997 6.367231 6 7 8 9 10 6 H 0.000000 7 C 3.826748 0.000000 8 H 4.177738 1.106960 0.000000 9 C 3.249821 1.557614 2.250050 0.000000 10 H 3.315983 2.250059 2.463631 1.106961 0.000000 11 H 2.473737 3.516246 4.265778 2.207323 2.519391 12 H 4.327401 2.207317 2.519370 3.516266 4.265768 13 C 3.338581 2.956112 4.003293 2.517255 3.496716 14 H 4.255651 3.333075 4.423283 2.736353 3.719811 15 H 3.410047 3.972968 4.974054 3.486965 4.359654 16 C 3.897215 2.517263 3.496721 2.956182 4.003341 17 H 4.919918 2.736423 3.719853 3.333232 4.423433 18 H 4.210546 3.486973 4.359659 3.973000 4.974049 19 O 4.541103 2.387718 3.129033 1.445215 2.019194 20 O 5.167248 1.445213 2.019207 2.387722 3.129099 21 C 5.461546 2.361053 3.107746 2.361052 3.107781 22 H 5.749887 2.979034 3.895461 2.979011 3.895459 23 H 6.367231 3.144745 3.624243 3.144761 3.624313 11 12 13 14 15 11 H 0.000000 12 H 4.809788 0.000000 13 C 2.197038 3.499258 0.000000 14 H 2.520629 4.187828 1.106605 0.000000 15 H 2.510795 4.183324 1.102797 1.770397 0.000000 16 C 3.499262 2.197039 1.542239 2.193379 2.192264 17 H 4.187900 2.520591 2.193379 2.325410 2.923527 18 H 4.183255 2.510836 2.192264 2.923576 2.327694 19 O 2.815448 4.368312 2.913569 2.540831 3.917727 20 O 4.368256 2.815394 3.473468 3.442110 4.554811 21 C 3.994749 3.994781 3.307093 2.847165 4.372215 22 H 4.151140 4.151247 3.008253 2.335625 3.962564 23 H 4.845263 4.845243 4.384206 3.844752 5.437743 16 17 18 19 20 16 C 0.000000 17 H 1.106604 0.000000 18 H 1.102797 1.770400 0.000000 19 O 3.473642 3.442399 4.554977 0.000000 20 O 2.913499 2.540825 3.917693 2.319293 0.000000 21 C 3.307174 2.847367 4.372324 1.438434 1.438433 22 H 3.008369 2.335891 3.962732 2.080018 2.080011 23 H 4.384268 3.844919 5.437837 2.056101 2.056103 21 22 23 21 C 0.000000 22 H 1.099008 0.000000 23 H 1.099949 1.859001 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929089 1.1775886 1.0774941 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8297935416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000967 0.000000 0.000390 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113074267123 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001346974 -0.000173671 0.002464240 2 6 0.002622322 -0.001045324 -0.000906005 3 6 0.002623175 0.001045616 -0.000905134 4 6 0.001347656 0.000175125 0.002464081 5 1 -0.000022953 0.000148746 0.000818886 6 1 -0.000022849 -0.000148683 0.000818720 7 6 0.000416810 0.000178161 -0.000911204 8 1 0.000032107 0.000138815 -0.000114518 9 6 0.000415408 -0.000181244 -0.000911500 10 1 0.000031925 -0.000139163 -0.000114609 11 1 0.000339672 0.000082071 -0.000119980 12 1 0.000339308 -0.000082055 -0.000119980 13 6 -0.001481336 0.000222331 -0.000923461 14 1 -0.000518678 0.000021028 0.000305981 15 1 -0.000349651 -0.000134096 -0.000571118 16 6 -0.001479325 -0.000220853 -0.000924610 17 1 -0.000518167 -0.000020837 0.000305645 18 1 -0.000349274 0.000134095 -0.000570836 19 8 -0.001384915 0.000458859 0.000031545 20 8 -0.001379812 -0.000459692 0.000029411 21 6 -0.001686793 0.000000554 -0.000131163 22 1 -0.000183406 -0.000000014 -0.000014977 23 1 -0.000138198 0.000000232 0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623175 RMS 0.000869987 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 = 0.000000691 at pt 31 Maximum DWI gradient std dev = 0.025733626 at pt 37 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25138 NET REACTION COORDINATE UP TO THIS POINT = 4.37161 # 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 -2.033038 -0.670738 -0.681957 2 6 0 -0.823432 -1.301758 -0.015970 3 6 0 -0.823314 1.301816 -0.015565 4 6 0 -2.032980 0.671104 -0.681740 5 1 0 -2.797818 -1.308548 -1.095973 6 1 0 -2.797708 1.309111 -1.095550 7 6 0 0.403961 -0.778486 -0.813182 8 1 0 0.458572 -1.229209 -1.822808 9 6 0 0.404019 0.778696 -0.812972 10 1 0 0.458610 1.229695 -1.822476 11 1 0 -0.851748 2.408556 -0.025420 12 1 0 -0.851950 -2.408493 -0.026175 13 6 0 -0.737128 0.771514 1.438716 14 1 0 0.181904 1.164309 1.911509 15 1 0 -1.585040 1.160429 2.027953 16 6 0 -0.737243 -0.771920 1.438480 17 1 0 0.181704 -1.164997 1.911202 18 1 0 -1.585248 -1.160888 2.027549 19 8 0 1.649157 1.160814 -0.190733 20 8 0 1.649028 -1.160871 -0.190964 21 6 0 2.292786 -0.000119 0.363048 22 1 0 2.166193 -0.000225 1.454770 23 1 0 3.333627 -0.000138 0.007308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518181 0.000000 3 C 2.408004 2.603574 0.000000 4 C 1.341843 2.407996 1.518183 0.000000 5 H 1.078471 2.250479 3.446731 2.162311 0.000000 6 H 2.162310 3.446723 2.250478 1.078471 2.617660 7 C 2.442907 1.554302 2.543630 2.838533 3.257657 8 H 2.796704 2.216633 3.363844 3.334825 3.337463 9 C 2.838534 2.543646 1.554303 2.442901 3.832550 10 H 3.334778 3.363830 2.216631 2.796663 4.192233 11 H 3.362817 3.710434 1.107149 2.201092 4.330143 12 H 2.201093 1.107149 3.710434 3.362813 2.478053 13 C 2.873453 2.534170 1.550349 2.487097 3.872693 14 H 3.872911 3.287456 2.177840 3.445854 4.902930 15 H 3.301135 3.289382 2.185449 2.789718 4.162403 16 C 2.487082 1.550349 2.534174 2.873428 3.310195 17 H 3.445845 2.177842 3.287501 3.872912 4.235713 18 H 2.789657 2.185447 3.289342 3.301046 3.353881 19 O 4.141793 3.494067 2.482675 3.746871 5.166508 20 O 3.746854 2.482646 3.494004 4.141761 4.540407 21 C 4.500503 3.398343 3.398303 4.500487 5.454813 22 H 4.759068 3.576999 3.576919 4.759035 5.732312 23 H 5.452145 4.356133 4.356118 5.452139 6.365829 6 7 8 9 10 6 H 0.000000 7 C 3.832555 0.000000 8 H 4.192294 1.107013 0.000000 9 C 3.257644 1.557182 2.248205 0.000000 10 H 3.337415 2.248210 2.458904 1.107013 0.000000 11 H 2.478047 3.514912 4.263904 2.203096 2.517173 12 H 4.330140 2.203092 2.517155 3.514922 4.263880 13 C 3.310212 2.962369 4.008756 2.524355 3.503583 14 H 4.235736 3.353760 4.444164 2.760585 3.744794 15 H 3.353944 3.973357 4.971427 3.488973 4.359714 16 C 3.872662 2.524356 3.503582 2.962419 4.008786 17 H 4.902924 2.760627 3.744811 3.353877 4.444275 18 H 4.162295 3.488974 4.359715 3.973378 4.971412 19 O 4.540407 2.387225 3.129436 1.443456 2.021072 20 O 5.166483 1.443456 2.021082 2.387229 3.129494 21 C 5.454789 2.357336 3.106923 2.357333 3.106953 22 H 5.732260 2.975694 3.894725 2.975673 3.894725 23 H 6.365822 3.140377 3.622965 3.140389 3.623026 11 12 13 14 15 11 H 0.000000 12 H 4.817048 0.000000 13 C 2.199258 3.503074 0.000000 14 H 2.523545 4.193851 1.105641 0.000000 15 H 2.512345 4.182591 1.103363 1.770782 0.000000 16 C 3.503076 2.199259 1.543434 2.194897 2.190938 17 H 4.193901 2.523519 2.194897 2.329307 2.922777 18 H 4.182539 2.512374 2.190938 2.922813 2.321317 19 O 2.799770 4.361487 2.915650 2.563643 3.922066 20 O 4.361432 2.799752 3.476163 3.461114 4.557546 21 C 3.980040 3.980091 3.306487 2.865213 4.376793 22 H 4.135354 4.135473 3.004182 2.345667 3.968301 23 H 4.829103 4.829114 4.383540 3.862030 5.442721 16 17 18 19 20 16 C 0.000000 17 H 1.105640 0.000000 18 H 1.103363 1.770784 0.000000 19 O 3.476306 3.461351 4.557681 0.000000 20 O 2.915590 2.563622 3.922033 2.321685 0.000000 21 C 3.306556 2.865378 4.376883 1.438297 1.438297 22 H 3.004284 2.345894 3.968441 2.079187 2.079181 23 H 4.383593 3.862166 5.442798 2.055351 2.055355 21 22 23 21 C 0.000000 22 H 1.099037 0.000000 23 H 1.099955 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): 1.9944357 1.1819589 1.0791399 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0039553207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000896 0.000000 0.000422 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113525480839 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065768 -0.000078733 0.001133105 2 6 0.000743337 -0.000186360 -0.000372597 3 6 0.000743709 0.000186565 -0.000372562 4 6 0.000065849 0.000079670 0.001133016 5 1 0.000024536 0.000079927 0.000305061 6 1 0.000024526 -0.000079857 0.000304998 7 6 0.000355651 0.000021545 -0.000708296 8 1 0.000043351 -0.000001928 -0.000051832 9 6 0.000355140 -0.000023081 -0.000708468 10 1 0.000043329 0.000001737 -0.000051854 11 1 0.000099763 0.000001035 -0.000040197 12 1 0.000099567 -0.000001078 -0.000040167 13 6 -0.000684685 0.000096621 -0.000244611 14 1 -0.000236316 -0.000021220 0.000056174 15 1 -0.000056448 -0.000044338 -0.000200955 16 6 -0.000683172 -0.000095867 -0.000244916 17 1 -0.000235812 0.000021341 0.000056074 18 1 -0.000056327 0.000044201 -0.000200635 19 8 -0.000011195 0.000057479 -0.000134633 20 8 -0.000008809 -0.000057815 -0.000136270 21 6 -0.000540394 0.000000115 0.000396357 22 1 -0.000124963 -0.000000038 0.000017208 23 1 -0.000026407 0.000000079 0.000106002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133105 RMS 0.000326047 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 = 0.038500984 at pt 37 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25376 NET REACTION COORDINATE UP TO THIS POINT = 4.62537 # 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 -2.034309 -0.670825 -0.670951 2 6 0 -0.817518 -1.302396 -0.019616 3 6 0 -0.817398 1.302458 -0.019217 4 6 0 -2.034252 0.671198 -0.670740 5 1 0 -2.807639 -1.308042 -1.069308 6 1 0 -2.807526 1.308608 -1.068895 7 6 0 0.407238 -0.778376 -0.819352 8 1 0 0.462208 -1.229960 -1.828462 9 6 0 0.407294 0.778573 -0.819141 10 1 0 0.462254 1.230429 -1.828130 11 1 0 -0.842744 2.409243 -0.030547 12 1 0 -0.842965 -2.409176 -0.031290 13 6 0 -0.741222 0.771826 1.435814 14 1 0 0.171131 1.165525 1.919074 15 1 0 -1.596518 1.159380 2.015572 16 6 0 -0.741311 -0.772220 1.435579 17 1 0 0.170987 -1.166171 1.918736 18 1 0 -1.596664 -1.159853 2.015201 19 8 0 1.652461 1.159875 -0.196156 20 8 0 1.652351 -1.159937 -0.196413 21 6 0 2.282764 -0.000123 0.375224 22 1 0 2.129357 -0.000239 1.463830 23 1 0 3.331978 -0.000133 0.044556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517796 0.000000 3 C 2.408210 2.604854 0.000000 4 C 1.342022 2.408211 1.517795 0.000000 5 H 1.078319 2.249993 3.446514 2.162031 0.000000 6 H 2.162031 3.446515 2.249993 1.078319 2.616651 7 C 2.448417 1.553771 2.543584 2.843277 3.267791 8 H 2.808035 2.216950 3.365100 3.344702 3.357723 9 C 2.843262 2.543587 1.553771 2.448407 3.840877 10 H 3.344646 3.365077 2.216949 2.807994 4.208544 11 H 3.364039 3.711741 1.107134 2.202348 4.331056 12 H 2.202347 1.107133 3.711741 3.364039 2.479903 13 C 2.862128 2.535053 1.550641 2.473786 3.856367 14 H 3.865795 3.290376 2.180117 3.437325 4.891015 15 H 3.280049 3.287731 2.183544 2.765177 4.131764 16 C 2.473782 1.550640 2.535056 2.862120 3.291090 17 H 3.437322 2.180116 3.290394 3.865797 4.221463 18 H 2.765158 2.183544 3.287717 3.280016 3.317019 19 O 4.143569 3.492097 2.480290 3.749118 5.171605 20 O 3.749118 2.480283 3.492055 4.143559 4.547020 21 C 4.492376 3.385788 3.385750 4.492364 5.450644 22 H 4.726848 3.546871 3.546803 4.726823 5.700971 23 H 5.455165 4.349520 4.349499 5.455159 6.375438 6 7 8 9 10 6 H 0.000000 7 C 3.840896 0.000000 8 H 4.208614 1.106911 0.000000 9 C 3.267779 1.556949 2.248544 0.000000 10 H 3.357679 2.248545 2.460389 1.106912 0.000000 11 H 2.479905 3.513629 4.263707 2.200809 2.514742 12 H 4.331055 2.200809 2.514727 3.513630 4.263678 13 C 3.291096 2.967804 4.013837 2.530603 3.508846 14 H 4.221471 3.366522 4.457252 2.775486 3.759055 15 H 3.317039 3.975769 4.972313 3.492259 4.360922 16 C 3.856356 2.530596 3.508838 2.967830 4.013847 17 H 4.891013 2.775486 3.759038 3.366576 4.457301 18 H 4.131723 3.492254 4.360919 3.975781 4.972301 19 O 4.547007 2.386581 3.129287 1.443587 2.021115 20 O 5.171600 1.443589 2.021121 2.386583 3.129326 21 C 5.450624 2.355904 3.111777 2.355899 3.111797 22 H 5.700929 2.963800 3.889831 2.963782 3.889829 23 H 6.375428 3.147396 3.640914 3.147401 3.640955 11 12 13 14 15 11 H 0.000000 12 H 4.818419 0.000000 13 C 2.200376 3.504499 0.000000 14 H 2.525035 4.196521 1.104955 0.000000 15 H 2.513352 4.182353 1.103563 1.770292 0.000000 16 C 3.504501 2.200377 1.544047 2.195717 2.190628 17 H 4.196540 2.525027 2.195717 2.331695 2.922608 18 H 4.182335 2.513363 2.190629 2.922622 2.319233 19 O 2.795424 4.358033 2.922948 2.582356 3.930344 20 O 4.357988 2.795437 3.482106 3.475207 4.563690 21 C 3.967177 3.967237 3.296247 2.863773 4.368526 22 H 4.107573 4.107683 2.972725 2.323984 3.940975 23 H 4.820689 4.820725 4.372926 3.855325 5.433181 16 17 18 19 20 16 C 0.000000 17 H 1.104955 0.000000 18 H 1.103562 1.770293 0.000000 19 O 3.482197 3.475345 4.563775 0.000000 20 O 2.922899 2.582312 3.930310 2.319812 0.000000 21 C 3.296288 2.863860 4.368576 1.438524 1.438526 22 H 2.972792 2.324124 3.941059 2.080588 2.080586 23 H 4.372957 3.855393 5.433222 2.055320 2.055324 21 22 23 21 C 0.000000 22 H 1.099361 0.000000 23 H 1.100088 1.860278 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962017 1.1829102 1.0794676 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0514680899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000869 0.000000 0.000797 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113645609070 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-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 -0.000037095 -0.000035531 0.000074131 2 6 0.000008636 0.000009794 -0.000025050 3 6 0.000008547 -0.000009670 -0.000025164 4 6 -0.000037107 0.000035444 0.000073953 5 1 0.000053455 0.000035390 0.000050902 6 1 0.000053422 -0.000035393 0.000050843 7 6 0.000019940 -0.000001009 -0.000068301 8 1 -0.000001877 0.000000061 -0.000005425 9 6 0.000019938 0.000000980 -0.000068195 10 1 -0.000001834 -0.000000047 -0.000005406 11 1 0.000000201 -0.000007612 -0.000000908 12 1 0.000000214 0.000007578 -0.000000881 13 6 0.000041021 0.000018463 0.000010988 14 1 -0.000028605 -0.000006655 -0.000010612 15 1 0.000028460 -0.000008584 -0.000017606 16 6 0.000041481 -0.000017959 0.000010952 17 1 -0.000028291 0.000006668 -0.000010536 18 1 0.000028337 0.000008481 -0.000017406 19 8 0.000184014 -0.000140504 -0.000149871 20 8 0.000184398 0.000140564 -0.000150629 21 6 -0.000285763 -0.000000371 0.000317725 22 1 -0.000069296 -0.000000057 -0.000162761 23 1 -0.000182196 -0.000000031 0.000129257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317725 RMS 0.000082220 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 = 0.000000232 at pt 16 Maximum DWI gradient std dev = 0.137143501 at pt 54 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22587 NET REACTION COORDINATE UP TO THIS POINT = 4.85125 # 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 -2.034287 -0.670840 -0.667541 2 6 0 -0.815635 -1.302337 -0.019699 3 6 0 -0.815527 1.302405 -0.019316 4 6 0 -2.034233 0.671201 -0.667342 5 1 0 -2.808764 -1.308062 -1.063263 6 1 0 -2.808657 1.308604 -1.062875 7 6 0 0.407192 -0.778633 -0.822577 8 1 0 0.460157 -1.230715 -1.831475 9 6 0 0.407251 0.778835 -0.822357 10 1 0 0.460239 1.231200 -1.831126 11 1 0 -0.840848 2.409194 -0.030612 12 1 0 -0.841050 -2.409121 -0.031322 13 6 0 -0.737881 0.771888 1.435737 14 1 0 0.173681 1.166525 1.919319 15 1 0 -1.593315 1.159013 2.015657 16 6 0 -0.737949 -0.772256 1.435510 17 1 0 0.173578 -1.167115 1.918979 18 1 0 -1.593418 -1.159477 2.015313 19 8 0 1.656002 1.157851 -0.204701 20 8 0 1.655905 -1.157920 -0.205011 21 6 0 2.267051 -0.000139 0.392082 22 1 0 2.075807 -0.000277 1.475053 23 1 0 3.327002 -0.000143 0.097608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517762 0.000000 3 C 2.408167 2.604742 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 2.448770 1.553765 2.543813 2.843706 3.268119 8 H 2.808995 2.217049 3.365707 3.345813 3.358866 9 C 2.843701 2.543814 1.553765 2.448767 3.841345 10 H 3.345795 3.365700 2.217049 2.808982 4.209970 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 2.861103 2.535104 1.550695 2.472571 3.854835 14 H 3.865602 3.291477 2.180665 3.436720 4.890231 15 H 3.277555 3.287203 2.183261 2.762400 4.128380 16 C 2.472570 1.550695 2.535105 2.861103 3.289260 17 H 3.436720 2.180665 3.291480 3.865603 4.219952 18 H 2.762398 2.183262 3.287202 3.277551 3.313122 19 O 4.144462 3.492240 2.482683 3.750826 5.172233 20 O 3.750827 2.482681 3.492228 4.144460 4.548891 21 C 4.480419 3.371682 3.371669 4.480415 5.439908 22 H 4.683294 3.505721 3.505699 4.683285 5.657949 23 H 5.456988 4.344067 4.344059 5.456985 6.380118 6 7 8 9 10 6 H 0.000000 7 C 3.841352 0.000000 8 H 4.209992 1.106823 0.000000 9 C 3.268114 1.557468 2.249313 0.000000 10 H 3.358851 2.249314 2.461915 1.106823 0.000000 11 H 2.479746 3.513837 4.264348 2.200610 2.514429 12 H 4.330942 2.200610 2.514424 3.513838 4.264338 13 C 3.289261 2.969055 4.015020 2.531869 3.509823 14 H 4.219954 3.369891 4.460637 2.778785 3.761933 15 H 3.313124 3.976439 4.972722 3.493010 4.361197 16 C 3.854833 2.531866 3.509819 2.969062 4.015022 17 H 4.890231 2.778781 3.761924 3.369903 4.460648 18 H 4.128374 3.493008 4.361195 3.976444 4.972720 19 O 4.548887 2.385638 3.127569 1.443790 2.020022 20 O 5.172232 1.443791 2.020024 2.385639 3.127581 21 C 5.439901 2.353832 3.118234 2.353830 3.118240 22 H 5.657936 2.944354 3.880390 2.944348 3.880389 23 H 6.380114 3.158810 3.668033 3.158811 3.668045 11 12 13 14 15 11 H 0.000000 12 H 4.818315 0.000000 13 C 2.200353 3.504529 0.000000 14 H 2.525020 4.197609 1.104778 0.000000 15 H 2.513240 4.181818 1.103603 1.769636 0.000000 16 C 3.504530 2.200353 1.544144 2.196363 2.190439 17 H 4.197612 2.525019 2.196363 2.333639 2.922692 18 H 4.181816 2.513242 2.190439 2.922693 2.318490 19 O 2.798290 4.357593 2.927572 2.590138 3.935486 20 O 4.357579 2.798295 3.485172 3.480346 4.566944 21 C 3.955072 3.955092 3.273356 2.841788 4.345349 22 H 4.071787 4.071824 2.917983 2.275276 3.885699 23 H 4.815841 4.815855 4.348551 3.824027 5.406670 16 17 18 19 20 16 C 0.000000 17 H 1.104778 0.000000 18 H 1.103603 1.769636 0.000000 19 O 3.485198 3.480383 4.566969 0.000000 20 O 2.927556 2.590118 3.935473 2.315771 0.000000 21 C 3.273367 2.841809 4.345362 1.438913 1.438915 22 H 2.918002 2.275315 3.885722 2.083043 2.083044 23 H 4.348559 3.824043 5.406680 2.055379 2.055381 21 22 23 21 C 0.000000 22 H 1.099728 0.000000 23 H 1.100096 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): 1.9947609 1.1846765 1.0819879 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1608079944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone IRC PM6.chk" B after Tr= -0.000548 0.000000 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670905315 A.U. after 11 cycles NFock= 10 Conv=0.28D-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 0.000001101 -0.000001266 0.000008946 2 6 0.000006629 0.000000095 -0.000001998 3 6 0.000006547 -0.000000066 -0.000002042 4 6 0.000001087 0.000001197 0.000008890 5 1 0.000002113 0.000001214 0.000002344 6 1 0.000002098 -0.000001215 0.000002328 7 6 0.000029258 -0.000007862 -0.000012889 8 1 -0.000003520 0.000003721 0.000000051 9 6 0.000029176 0.000007777 -0.000012834 10 1 -0.000003499 -0.000003698 0.000000029 11 1 -0.000000022 -0.000000545 -0.000000007 12 1 -0.000000009 0.000000550 0.000000002 13 6 -0.000005648 0.000003640 0.000000270 14 1 0.000005767 0.000000139 0.000001648 15 1 0.000000690 -0.000000222 0.000000006 16 6 -0.000005638 -0.000003514 0.000000288 17 1 0.000005811 -0.000000127 0.000001672 18 1 0.000000690 0.000000227 0.000000012 19 8 0.000131155 -0.000209785 0.000150032 20 8 0.000131395 0.000210281 0.000150049 21 6 -0.000003849 -0.000000433 -0.000020893 22 1 0.000034912 -0.000000037 -0.000361772 23 1 -0.000366246 -0.000000071 0.000085868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366246 RMS 0.000080256 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 = 0.000000705 at pt 23 Maximum DWI gradient std dev = 0.554379149 at pt 271 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25234 NET REACTION COORDINATE UP TO THIS POINT = 5.10359 # 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 -5.10359 2 -0.10821 -4.85125 3 -0.10809 -4.62537 4 -0.10763 -4.37161 5 -0.10659 -4.12024 6 -0.10441 -3.86476 7 -0.10076 -3.60755 8 -0.09568 -3.34999 9 -0.08934 -3.09232 10 -0.08197 -2.83463 11 -0.07378 -2.57693 12 -0.06500 -2.31923 13 -0.05581 -2.06153 14 -0.04641 -1.80383 15 -0.03700 -1.54614 16 -0.02782 -1.28846 17 -0.01915 -1.03078 18 -0.01142 -0.77310 19 -0.00521 -0.51542 20 -0.00127 -0.25774 21 0.00000 0.00000 22 -0.00101 0.25764 23 -0.00345 0.51524 24 -0.00662 0.77286 25 -0.01010 1.03050 26 -0.01364 1.28815 27 -0.01709 1.54581 28 -0.02039 1.80348 29 -0.02350 2.06117 30 -0.02639 2.31887 31 -0.02906 2.57657 32 -0.03152 2.83428 33 -0.03376 3.09199 34 -0.03581 3.34970 35 -0.03766 3.60741 36 -0.03933 3.86512 37 -0.04084 4.12283 38 -0.04220 4.38053 39 -0.04341 4.63823 40 -0.04450 4.89592 41 -0.04547 5.15361 42 -0.04633 5.41130 43 -0.04710 5.66898 44 -0.04778 5.92666 45 -0.04839 6.18434 46 -0.04893 6.44202 47 -0.04940 6.69969 48 -0.04983 6.95737 49 -0.05020 7.21506 50 -0.05053 7.47274 51 -0.05083 7.73042 52 -0.05109 7.98809 53 -0.05132 8.24576 54 -0.05152 8.50342 55 -0.05171 8.76108 56 -0.05187 9.01872 57 -0.05201 9.27637 58 -0.05215 9.53401 59 -0.05227 9.79166 60 -0.05238 10.04931 61 -0.05248 10.30699 62 -0.05257 10.56467 63 -0.05265 10.82238 64 -0.05273 11.08009 65 -0.05281 11.33782 66 -0.05287 11.59555 67 -0.05293 11.85329 68 -0.05299 12.11102 69 -0.05304 12.36875 70 -0.05308 12.62648 71 -0.05312 12.88420 -------------------------------------------------------------------------- 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 -2.034287 -0.670840 -0.667541 2 6 0 -0.815635 -1.302337 -0.019699 3 6 0 -0.815527 1.302405 -0.019316 4 6 0 -2.034233 0.671201 -0.667342 5 1 0 -2.808764 -1.308062 -1.063263 6 1 0 -2.808657 1.308604 -1.062875 7 6 0 0.407192 -0.778633 -0.822577 8 1 0 0.460157 -1.230715 -1.831475 9 6 0 0.407251 0.778835 -0.822357 10 1 0 0.460239 1.231200 -1.831126 11 1 0 -0.840848 2.409194 -0.030612 12 1 0 -0.841050 -2.409121 -0.031322 13 6 0 -0.737881 0.771888 1.435737 14 1 0 0.173681 1.166525 1.919319 15 1 0 -1.593315 1.159013 2.015657 16 6 0 -0.737949 -0.772256 1.435510 17 1 0 0.173578 -1.167115 1.918979 18 1 0 -1.593418 -1.159477 2.015313 19 8 0 1.656002 1.157851 -0.204701 20 8 0 1.655905 -1.157920 -0.205011 21 6 0 2.267051 -0.000139 0.392082 22 1 0 2.075807 -0.000277 1.475053 23 1 0 3.327002 -0.000143 0.097608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517762 0.000000 3 C 2.408167 2.604742 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 2.448770 1.553765 2.543813 2.843706 3.268119 8 H 2.808995 2.217049 3.365707 3.345813 3.358866 9 C 2.843701 2.543814 1.553765 2.448767 3.841345 10 H 3.345795 3.365700 2.217049 2.808982 4.209970 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 2.861103 2.535104 1.550695 2.472571 3.854835 14 H 3.865602 3.291477 2.180665 3.436720 4.890231 15 H 3.277555 3.287203 2.183261 2.762400 4.128380 16 C 2.472570 1.550695 2.535105 2.861103 3.289260 17 H 3.436720 2.180665 3.291480 3.865603 4.219952 18 H 2.762398 2.183262 3.287202 3.277551 3.313122 19 O 4.144462 3.492240 2.482683 3.750826 5.172233 20 O 3.750827 2.482681 3.492228 4.144460 4.548891 21 C 4.480419 3.371682 3.371669 4.480415 5.439908 22 H 4.683294 3.505721 3.505699 4.683285 5.657949 23 H 5.456988 4.344067 4.344059 5.456985 6.380118 6 7 8 9 10 6 H 0.000000 7 C 3.841352 0.000000 8 H 4.209992 1.106823 0.000000 9 C 3.268114 1.557468 2.249313 0.000000 10 H 3.358851 2.249314 2.461915 1.106823 0.000000 11 H 2.479746 3.513837 4.264348 2.200610 2.514429 12 H 4.330942 2.200610 2.514424 3.513838 4.264338 13 C 3.289261 2.969055 4.015020 2.531869 3.509823 14 H 4.219954 3.369891 4.460637 2.778785 3.761933 15 H 3.313124 3.976439 4.972722 3.493010 4.361197 16 C 3.854833 2.531866 3.509819 2.969062 4.015022 17 H 4.890231 2.778781 3.761924 3.369903 4.460648 18 H 4.128374 3.493008 4.361195 3.976444 4.972720 19 O 4.548887 2.385638 3.127569 1.443790 2.020022 20 O 5.172232 1.443791 2.020024 2.385639 3.127581 21 C 5.439901 2.353832 3.118234 2.353830 3.118240 22 H 5.657936 2.944354 3.880390 2.944348 3.880389 23 H 6.380114 3.158810 3.668033 3.158811 3.668045 11 12 13 14 15 11 H 0.000000 12 H 4.818315 0.000000 13 C 2.200353 3.504529 0.000000 14 H 2.525020 4.197609 1.104778 0.000000 15 H 2.513240 4.181818 1.103603 1.769636 0.000000 16 C 3.504530 2.200353 1.544144 2.196363 2.190439 17 H 4.197612 2.525019 2.196363 2.333639 2.922692 18 H 4.181816 2.513242 2.190439 2.922693 2.318490 19 O 2.798290 4.357593 2.927572 2.590138 3.935486 20 O 4.357579 2.798295 3.485172 3.480346 4.566944 21 C 3.955072 3.955092 3.273356 2.841788 4.345349 22 H 4.071787 4.071824 2.917983 2.275276 3.885699 23 H 4.815841 4.815855 4.348551 3.824027 5.406670 16 17 18 19 20 16 C 0.000000 17 H 1.104778 0.000000 18 H 1.103603 1.769636 0.000000 19 O 3.485198 3.480383 4.566969 0.000000 20 O 2.927556 2.590118 3.935473 2.315771 0.000000 21 C 3.273367 2.841809 4.345362 1.438913 1.438915 22 H 2.918002 2.275315 3.885722 2.083043 2.083044 23 H 4.348559 3.824043 5.406680 2.055379 2.055381 21 22 23 21 C 0.000000 22 H 1.099728 0.000000 23 H 1.100096 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): 1.9947609 1.1846765 1.0819879 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16213 -1.10525 -1.04678 -0.97056 -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 -0.56583 Alpha occ. eigenvalues -- -0.56237 -0.55609 -0.51821 -0.51799 -0.50278 Alpha occ. eigenvalues -- -0.49213 -0.48781 -0.47039 -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 -- 0.15436 0.16558 0.17455 0.18598 0.19246 Alpha virt. eigenvalues -- 0.19595 0.20203 0.20289 0.20508 0.20909 Alpha virt. eigenvalues -- 0.22151 0.22224 0.22339 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172513 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122139 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122139 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172513 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 3.897362 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862253 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.897362 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862252 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 4.256641 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859144 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866134 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.256641 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859143 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866134 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 6.486866 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486867 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770566 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.888479 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867723 Mulliken charges: 1 1 C -0.172513 2 C -0.122139 3 C -0.122139 4 C -0.172513 5 H 0.146547 6 H 0.146547 7 C 0.102638 8 H 0.137747 9 C 0.102638 10 H 0.137748 11 H 0.139889 12 H 0.139889 13 C -0.256641 14 H 0.140856 15 H 0.133866 16 C -0.256641 17 H 0.140857 18 H 0.133866 19 O -0.486866 20 O -0.486867 21 C 0.229434 22 H 0.111521 23 H 0.132277 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025966 2 C 0.017750 3 C 0.017750 4 C -0.025966 7 C 0.240385 9 C 0.240386 13 C 0.018080 16 C 0.018081 19 O -0.486866 20 O -0.486867 21 C 0.473233 APT charges: 1 1 C -0.172513 2 C -0.122139 3 C -0.122139 4 C -0.172513 5 H 0.146547 6 H 0.146547 7 C 0.102638 8 H 0.137747 9 C 0.102638 10 H 0.137748 11 H 0.139889 12 H 0.139889 13 C -0.256641 14 H 0.140856 15 H 0.133866 16 C -0.256641 17 H 0.140857 18 H 0.133866 19 O -0.486866 20 O -0.486867 21 C 0.229434 22 H 0.111521 23 H 0.132277 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025966 2 C 0.017750 3 C 0.017750 4 C -0.025966 7 C 0.240385 9 C 0.240386 13 C 0.018080 16 C 0.018081 19 O -0.486866 20 O -0.486867 21 C 0.473233 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6061 Y= 0.0000 Z= 0.3936 Tot= 1.6537 N-N= 3.891608079944D+02 E-N=-7.018784746657D+02 KE=-3.769772387320D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.011 -0.001 61.841 7.604 0.003 38.632 This type of calculation cannot be archived. THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 28 minutes 3.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 14:35:42 2018.