Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13348. 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 21-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO p roduct\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115 .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; ----------------------------------------- ICR on reoptimised pmg exo ts ex 2 jjr115 ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02343 0.70314 -0.70256 C 1.09418 1.35483 0.10104 C 1.0941 -1.35482 0.10105 C 2.02341 -0.7032 -0.70254 C -0.62829 0.70043 -0.99634 H -0.36795 1.41661 -1.75233 C -0.62823 -0.70044 -0.99627 H -0.36792 -1.41656 -1.75234 H 0.93467 -2.42866 0.00818 H 0.93473 2.42865 0.00806 C 0.70315 -0.77045 1.43447 H -0.28822 -1.16032 1.74134 H 1.42188 -1.1422 2.19449 C 0.70313 0.77052 1.43445 H -0.28831 1.16035 1.74117 H 1.42172 1.14233 2.19455 O -1.69728 -1.16504 -0.19871 O -1.69729 1.16503 -0.19874 C -2.3613 -0.00001 0.35911 H -2.21837 0.00001 1.44733 H -3.40324 -0.00002 0.01214 H 2.61805 1.24823 -1.4287 H 2.61805 -1.24832 -1.42865 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 2.023427 0.703144 -0.702559 2 6 0 1.094182 1.354826 0.101036 3 6 0 1.094100 -1.354819 0.101045 4 6 0 2.023412 -0.703198 -0.702544 5 6 0 -0.628289 0.700430 -0.996335 6 1 0 -0.367952 1.416609 -1.752332 7 6 0 -0.628232 -0.700437 -0.996270 8 1 0 -0.367915 -1.416563 -1.752344 9 1 0 0.934672 -2.428664 0.008184 10 1 0 0.934726 2.428649 0.008063 11 6 0 0.703151 -0.770451 1.434471 12 1 0 -0.288220 -1.160315 1.741339 13 1 0 1.421875 -1.142198 2.194488 14 6 0 0.703125 0.770516 1.434446 15 1 0 -0.288309 1.160347 1.741167 16 1 0 1.421716 1.142332 2.194550 17 8 0 -1.697279 -1.165041 -0.198711 18 8 0 -1.697290 1.165028 -0.198739 19 6 0 -2.361297 -0.000009 0.359106 20 1 0 -2.218374 0.000009 1.447326 21 1 0 -3.403238 -0.000016 0.012142 22 1 0 2.618054 1.248225 -1.428703 23 1 0 2.618047 -1.248322 -1.428646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390666 0.000000 3 C 2.396798 2.709645 0.000000 4 C 1.406342 2.396805 1.390678 0.000000 5 C 2.667941 2.144613 2.897398 3.014631 0.000000 6 H 2.707351 2.361488 3.640524 3.363667 1.073415 7 C 3.014565 2.897395 2.144468 2.667864 1.400867 8 H 3.363588 3.640514 2.361430 2.707289 2.262963 9 H 3.390983 3.787989 1.089580 2.160491 3.639112 10 H 2.160468 1.089571 3.787965 3.390968 2.537434 11 C 2.912303 2.539243 1.507432 2.512856 3.137681 12 H 3.845625 3.305687 2.153881 3.394873 3.327593 13 H 3.487124 3.274913 2.129589 2.991214 4.216610 14 C 2.512872 1.507424 2.539265 2.912339 2.772413 15 H 3.394842 2.153865 3.305619 3.845592 2.796610 16 H 2.991351 2.129609 3.275036 3.487287 3.818317 17 O 4.193761 3.772510 2.813835 3.782947 2.293235 18 O 3.782976 2.813930 3.772447 4.193771 1.412365 19 C 4.565891 3.720553 3.720467 4.565879 2.308929 20 H 4.807211 3.823749 3.823678 4.807202 2.998406 21 H 5.518507 4.697902 4.697813 5.518494 3.034467 22 H 1.085348 2.161863 3.382071 2.165400 3.320507 23 H 2.165409 3.382081 2.161877 1.085346 3.810935 6 7 8 9 10 6 H 0.000000 7 C 2.263020 0.000000 8 H 2.833172 1.073429 0.000000 9 H 4.425197 2.537393 2.412580 0.000000 10 H 2.412506 3.639052 4.425106 4.857313 0.000000 11 C 4.010761 2.772361 3.423512 2.199447 3.510343 12 H 4.341962 2.796712 3.503974 2.471437 4.168993 13 H 5.032729 3.818249 4.342362 2.583077 4.215296 14 C 3.423477 3.137610 4.010745 3.510355 2.199457 15 H 3.503791 3.327405 4.341822 4.168922 2.471448 16 H 4.342352 4.216565 5.032762 4.215379 2.583118 17 O 3.293291 1.412381 2.060157 2.926895 4.459239 18 O 2.060117 2.293229 3.293257 4.459222 2.926946 19 C 3.230851 2.308930 3.230854 4.109127 4.109182 20 H 3.958362 2.998389 3.958379 4.232172 4.232235 21 H 3.785915 3.034492 3.785922 4.971500 4.971555 22 H 3.008209 3.810860 4.015202 4.291612 2.508245 23 H 4.015323 3.320460 3.008165 2.508274 4.291599 11 12 13 14 15 11 C 0.000000 12 H 1.108593 0.000000 13 H 1.110129 1.769208 0.000000 14 C 1.540967 2.192044 2.180078 0.000000 15 H 2.192039 2.320662 2.903781 1.108597 0.000000 16 H 2.180090 2.903698 2.284530 1.110125 1.769199 17 O 2.930025 2.397762 3.931545 3.489344 3.340023 18 O 3.489351 3.340150 4.558510 2.930004 2.397600 19 C 3.337789 2.748550 4.357248 3.337776 2.748417 20 H 3.021437 2.271187 3.887711 3.021424 2.271096 21 H 4.413504 3.746966 5.417465 4.413489 3.746832 22 H 3.992452 4.929164 4.502497 3.477468 4.301482 23 H 3.477445 4.301504 3.816961 3.992484 4.929128 16 17 18 19 20 16 H 0.000000 17 O 4.558486 0.000000 18 O 3.931481 2.330069 0.000000 19 C 4.357176 1.452370 1.452380 0.000000 20 H 3.887609 2.082863 2.082865 1.097565 0.000000 21 H 5.417384 2.076545 2.076549 1.098192 1.861090 22 H 3.817119 5.094981 4.487976 5.435833 5.763733 23 H 4.502664 4.487952 5.095004 5.435826 5.763724 21 22 23 21 H 0.000000 22 H 6.315861 0.000000 23 H 6.315854 2.496547 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8999835 1.0978235 1.0232092 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3653193483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.543300433196E-02 A.U. after 18 cycles NFock= 17 Conv=0.31D-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=8.04D-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=1.58D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-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 -1.08388 -1.06196 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94381 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30819 -0.30189 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20875 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201364 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080808 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080779 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201391 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.993117 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823244 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 3.993098 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823252 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870179 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870179 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.258255 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857457 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862202 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.258251 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857453 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862202 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.425834 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425825 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.791311 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.876213 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871852 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857868 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857866 Mulliken charges: 1 1 C -0.201364 2 C -0.080808 3 C -0.080779 4 C -0.201391 5 C 0.006883 6 H 0.176756 7 C 0.006902 8 H 0.176748 9 H 0.129821 10 H 0.129821 11 C -0.258255 12 H 0.142543 13 H 0.137798 14 C -0.258251 15 H 0.142547 16 H 0.137798 17 O -0.425834 18 O -0.425825 19 C 0.208689 20 H 0.123787 21 H 0.128148 22 H 0.142132 23 H 0.142134 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059233 2 C 0.049013 3 C 0.049041 4 C -0.059257 5 C 0.183639 7 C 0.183651 11 C 0.022087 14 C 0.022094 17 O -0.425834 18 O -0.425825 19 C 0.460625 APT charges: 1 1 C -0.201364 2 C -0.080808 3 C -0.080779 4 C -0.201391 5 C 0.006883 6 H 0.176756 7 C 0.006902 8 H 0.176748 9 H 0.129821 10 H 0.129821 11 C -0.258255 12 H 0.142543 13 H 0.137798 14 C -0.258251 15 H 0.142547 16 H 0.137798 17 O -0.425834 18 O -0.425825 19 C 0.208689 20 H 0.123787 21 H 0.128148 22 H 0.142132 23 H 0.142134 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059233 2 C 0.049013 3 C 0.049041 4 C -0.059257 5 C 0.183639 7 C 0.183651 11 C 0.022087 14 C 0.022094 17 O -0.425834 18 O -0.425825 19 C 0.460625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0682 Y= 0.0001 Z= 0.2347 Tot= 0.2444 N-N= 3.833653193483D+02 E-N=-6.904645314077D+02 KE=-3.754906196604D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.507 -0.003 83.843 -10.171 0.000 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 -0.000011801 0.000007479 0.000013527 2 6 0.000029703 -0.000004460 -0.000010988 3 6 0.000034482 0.000008628 -0.000007823 4 6 -0.000016697 -0.000010015 0.000016703 5 6 -0.000004631 -0.000035710 0.000005745 6 1 -0.000002326 -0.000000995 -0.000001889 7 6 -0.000008900 0.000031111 -0.000009861 8 1 -0.000006579 -0.000001124 0.000003336 9 1 0.000000465 0.000001034 0.000000535 10 1 0.000002808 0.000003324 0.000005003 11 6 -0.000002476 0.000000011 -0.000002042 12 1 -0.000000232 -0.000000353 0.000000402 13 1 0.000000441 0.000000214 -0.000000713 14 6 -0.000006129 -0.000001105 -0.000004656 15 1 0.000000204 0.000001118 0.000001470 16 1 0.000002107 -0.000000766 -0.000002030 17 8 0.000000252 0.000000727 -0.000003997 18 8 -0.000006938 -0.000001111 -0.000001294 19 6 -0.000002183 0.000001456 -0.000002538 20 1 0.000000600 0.000000240 -0.000000143 21 1 -0.000000245 -0.000000204 0.000000708 22 1 -0.000000484 -0.000000157 0.000000508 23 1 -0.000001442 0.000000658 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035710 RMS 0.000009432 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 2.045128 0.697452 -0.685747 2 6 0 1.097091 1.351078 0.114008 3 6 0 1.097006 -1.351068 0.114015 4 6 0 2.045113 -0.697504 -0.685733 5 6 0 -0.595050 0.707614 -0.966898 6 1 0 -0.364373 1.409856 -1.747529 7 6 0 -0.594992 -0.707621 -0.966831 8 1 0 -0.364337 -1.409808 -1.747540 9 1 0 0.953790 -2.427778 0.026392 10 1 0 0.953844 2.427766 0.026271 11 6 0 0.723176 -0.770570 1.454769 12 1 0 -0.267974 -1.159810 1.764542 13 1 0 1.443654 -1.143015 2.211767 14 6 0 0.723150 0.770637 1.454744 15 1 0 -0.268064 1.159843 1.764370 16 1 0 1.443495 1.143150 2.211830 17 8 0 -1.677520 -1.164694 -0.179863 18 8 0 -1.677531 1.164681 -0.179891 19 6 0 -2.340737 -0.000009 0.377969 20 1 0 -2.198490 0.000010 1.466352 21 1 0 -3.382715 -0.000015 0.030953 22 1 0 2.645479 1.250886 -1.400936 23 1 0 2.645471 -1.250981 -1.400879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402002 0.000000 3 C 2.394784 2.702146 0.000000 4 C 1.394956 2.394790 1.402016 0.000000 5 C 2.655126 2.108493 2.875691 3.003976 0.000000 6 H 2.727746 2.367414 3.636438 3.372537 1.075054 7 C 3.003909 2.875691 2.108343 2.655046 1.415235 8 H 3.372458 3.636430 2.367354 2.727685 2.268504 9 H 3.386034 3.782587 1.089722 2.166093 3.635411 10 H 2.166070 1.089713 3.782563 3.386020 2.518805 11 C 2.912809 2.537488 1.508094 2.516864 3.128453 12 H 3.847568 3.300337 2.150347 3.401168 3.324908 13 H 3.484922 3.277377 2.136355 2.992614 4.205360 14 C 2.516880 1.508085 2.537510 2.912845 2.757893 15 H 3.401138 2.150329 3.300267 3.847536 2.787697 16 H 2.992752 2.136373 3.277500 3.485086 3.801272 17 O 4.193043 3.756851 2.796265 3.785785 2.301456 18 O 3.785813 2.796363 3.756785 4.193052 1.414232 19 C 4.566591 3.703211 3.703122 4.566579 2.314480 20 H 4.808976 3.809866 3.809793 4.808967 2.998737 21 H 5.519203 4.679852 4.679759 5.519189 3.044260 22 H 1.085452 2.168547 3.385706 2.160597 3.314297 23 H 2.160605 3.385716 2.168563 1.085449 3.811222 6 7 8 9 10 6 H 0.000000 7 C 2.268564 0.000000 8 H 2.819664 1.075070 0.000000 9 H 4.428520 2.518761 2.433220 0.000000 10 H 2.433147 3.635353 4.428429 4.855544 0.000000 11 C 4.023896 2.757840 3.441816 2.199951 3.510437 12 H 4.352829 2.787798 3.522287 2.474190 4.169547 13 H 5.046003 3.801202 4.360748 2.581946 4.215066 14 C 3.441782 3.128382 4.023878 3.510448 2.199962 15 H 3.522104 3.324720 4.352688 4.169475 2.474202 16 H 4.360739 4.205315 5.046035 4.215149 2.581988 17 O 3.287893 1.414250 2.059646 2.926041 4.457839 18 O 2.059607 2.301452 3.287856 4.457821 2.926092 19 C 3.226681 2.314483 3.226682 4.107503 4.107559 20 H 3.959884 2.998721 3.959900 4.231372 4.231435 21 H 3.776390 3.044287 3.776395 4.969842 4.969898 22 H 3.033909 3.811147 4.032173 4.293209 2.506710 23 H 4.032292 3.314247 3.033866 2.506739 4.293197 11 12 13 14 15 11 C 0.000000 12 H 1.108984 0.000000 13 H 1.109436 1.769170 0.000000 14 C 1.541207 2.192014 2.180430 0.000000 15 H 2.192010 2.319653 2.904014 1.108988 0.000000 16 H 2.180442 2.903932 2.286166 1.109433 1.769162 17 O 2.930989 2.401573 3.932187 3.490080 3.342167 18 O 3.490087 3.342294 4.559308 2.930968 2.401410 19 C 3.337788 2.750286 4.357855 3.337775 2.750153 20 H 3.021600 2.271782 3.889392 3.021586 2.271690 21 H 4.413542 3.748609 5.418140 4.413526 3.748474 22 H 3.992065 4.931522 4.497418 3.475759 4.303043 23 H 3.475735 4.303064 3.808836 3.992097 4.931487 16 17 18 19 20 16 H 0.000000 17 O 4.559284 0.000000 18 O 3.932123 2.329375 0.000000 19 C 4.357783 1.451731 1.451742 0.000000 20 H 3.889289 2.082778 2.082780 1.097639 0.000000 21 H 5.418058 2.075719 2.075723 1.098243 1.860849 22 H 3.808996 5.100428 4.492971 5.439815 5.766287 23 H 4.497586 4.492947 5.100449 5.439807 5.766277 21 22 23 21 H 0.000000 22 H 6.320932 0.000000 23 H 6.320924 2.501867 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9036858 1.1009668 1.0258859 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5226204718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= 0.036842 0.000001 0.036627 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) = -0.669410440821E-02 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002435496 -0.005230948 -0.002757263 2 6 -0.015005650 -0.002747286 -0.005200504 3 6 -0.015003056 0.002752748 -0.005198504 4 6 0.002430655 0.005228438 -0.002754341 5 6 0.011885273 0.007559292 0.008271586 6 1 -0.001245625 -0.000756993 -0.000860230 7 6 0.011882413 -0.007564960 0.008256902 8 1 -0.001249853 0.000754865 -0.000854818 9 1 0.000067643 0.000072155 -0.000029357 10 1 0.000069995 -0.000067703 -0.000024897 11 6 0.000557644 -0.000124403 0.000745327 12 1 0.000059184 0.000039208 0.000223028 13 1 0.000129044 -0.000048964 -0.000124551 14 6 0.000553835 0.000123359 0.000742783 15 1 0.000059569 -0.000038447 0.000224092 16 1 0.000130688 0.000048402 -0.000125784 17 8 0.000105704 0.000431921 -0.000656051 18 8 0.000099135 -0.000432558 -0.000653601 19 6 0.000796224 0.000001321 -0.000468759 20 1 0.000013265 0.000000241 -0.000027942 21 1 0.000077252 -0.000000190 -0.000053781 22 1 0.000576096 0.000175415 0.000663555 23 1 0.000575070 -0.000174914 0.000663110 ------------------------------------------------------------------- Cartesian Forces: Max 0.015005650 RMS 0.004075387 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 = 0.000014997 at pt 45 Maximum DWI gradient std dev = 0.024254294 at pt 32 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.25775 # 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 2.047797 0.691629 -0.688764 2 6 0 1.080259 1.347918 0.108022 3 6 0 1.080177 -1.347901 0.108033 4 6 0 2.047778 -0.691681 -0.688749 5 6 0 -0.581706 0.715812 -0.957378 6 1 0 -0.380594 1.401935 -1.761754 7 6 0 -0.581655 -0.715824 -0.957325 8 1 0 -0.380588 -1.401927 -1.761739 9 1 0 0.954966 -2.427421 0.026194 10 1 0 0.955053 2.427429 0.026116 11 6 0 0.723845 -0.770708 1.455642 12 1 0 -0.267367 -1.159202 1.767590 13 1 0 1.445337 -1.143708 2.210312 14 6 0 0.723817 0.770773 1.455614 15 1 0 -0.267449 1.159242 1.767433 16 1 0 1.445198 1.143836 2.210358 17 8 0 -1.677493 -1.164343 -0.180402 18 8 0 -1.677508 1.164331 -0.180430 19 6 0 -2.339836 -0.000008 0.377428 20 1 0 -2.198352 0.000011 1.465987 21 1 0 -3.381781 -0.000018 0.030204 22 1 0 2.653763 1.253689 -1.392277 23 1 0 2.653740 -1.253783 -1.392228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414818 0.000000 3 C 2.393921 2.695819 0.000000 4 C 1.383310 2.393930 1.414828 0.000000 5 C 2.643298 2.072863 2.855848 2.994559 0.000000 6 H 2.748258 2.373409 3.632018 3.381059 1.076212 7 C 2.994506 2.855863 2.072726 2.643224 1.431637 8 H 3.381021 3.632042 2.373352 2.748221 2.274262 9 H 3.381407 3.778303 1.089834 2.172136 3.634376 10 H 2.172130 1.089831 3.778292 3.381410 2.501704 11 C 2.913718 2.536076 1.508699 2.521399 3.120396 12 H 3.849576 3.294831 2.146069 3.407649 3.322641 13 H 3.483685 3.280412 2.143505 2.995299 4.195352 14 C 2.521417 1.508692 2.536089 2.913749 2.744074 15 H 3.407628 2.146057 3.294765 3.849548 2.778486 16 H 2.995418 2.143513 3.280513 3.483826 3.784982 17 O 4.192952 3.741636 2.778782 3.789389 2.310720 18 O 3.789425 2.778882 3.741570 4.192961 1.416191 19 C 4.567981 3.685992 3.685903 4.567965 2.320588 20 H 4.811556 3.796079 3.796006 4.811543 2.999769 21 H 5.520472 4.661844 4.661750 5.520453 3.054202 22 H 1.085374 2.176163 3.390483 2.155605 3.308581 23 H 2.155610 3.390492 2.176176 1.085371 3.812678 6 7 8 9 10 6 H 0.000000 7 C 2.274299 0.000000 8 H 2.803862 1.076219 0.000000 9 H 4.432205 2.501614 2.456022 0.000000 10 H 2.456027 3.634374 4.432193 4.854850 0.000000 11 C 4.036310 2.744039 3.459733 2.200326 3.510710 12 H 4.362169 2.778583 3.539478 2.476880 4.170248 13 H 5.058817 3.784931 4.379254 2.580455 4.214749 14 C 3.459703 3.120337 4.036298 3.510714 2.200328 15 H 3.539331 3.322485 4.362046 4.170175 2.476892 16 H 4.379247 4.195317 5.058849 4.214827 2.580459 17 O 3.281525 1.416206 2.058892 2.927095 4.458001 18 O 2.058890 2.310724 3.281497 4.457947 2.927192 19 C 3.221828 2.320595 3.221812 4.107483 4.107574 20 H 3.960802 2.999762 3.960798 4.231884 4.231967 21 H 3.766127 3.054227 3.766109 4.969877 4.969974 22 H 3.060361 3.812623 4.049208 4.295176 2.505019 23 H 4.049268 3.308522 3.060332 2.505031 4.295179 11 12 13 14 15 11 C 0.000000 12 H 1.109388 0.000000 13 H 1.108696 1.769067 0.000000 14 C 1.541481 2.191935 2.180688 0.000000 15 H 2.191937 2.318444 2.904024 1.109391 0.000000 16 H 2.180693 2.903946 2.287544 1.108695 1.769061 17 O 2.932237 2.404820 3.932939 3.491062 3.343850 18 O 3.491075 3.343963 4.560137 2.932215 2.404675 19 C 3.338063 2.751620 4.358331 3.338047 2.751502 20 H 3.022144 2.272321 3.890833 3.022127 2.272239 21 H 4.413842 3.749906 5.418669 4.413825 3.749788 22 H 3.991667 4.933538 4.492933 3.473957 4.304203 23 H 3.473934 4.304214 3.801400 3.991695 4.933507 16 17 18 19 20 16 H 0.000000 17 O 4.560112 0.000000 18 O 3.932884 2.328674 0.000000 19 C 4.358266 1.451051 1.451058 0.000000 20 H 3.890742 2.082694 2.082693 1.097715 0.000000 21 H 5.418597 2.074755 2.074759 1.098278 1.860639 22 H 3.801536 5.106397 4.498495 5.444230 5.769263 23 H 4.493081 4.498456 5.106411 5.444211 5.769245 21 22 23 21 H 0.000000 22 H 6.326375 0.000000 23 H 6.326354 2.507472 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066025 1.1037440 1.0281736 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6428488779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= -0.000089 0.000000 -0.000108 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) = -0.106306997015E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.90D-08 Max=9.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004407418 -0.008977437 -0.005136761 2 6 -0.029892328 -0.005826726 -0.011159216 3 6 -0.029893139 0.005831260 -0.011158929 4 6 0.004405672 0.008978458 -0.005137139 5 6 0.023907092 0.014274179 0.016992179 6 1 -0.002386564 -0.001393710 -0.001833987 7 6 0.023903005 -0.014277633 0.016987005 8 1 -0.002387201 0.001392273 -0.001833451 9 1 0.000150316 0.000120926 -0.000050063 10 1 0.000151386 -0.000120596 -0.000048922 11 6 0.001102261 -0.000215029 0.001506644 12 1 0.000106091 0.000107335 0.000497339 13 1 0.000277279 -0.000128236 -0.000272171 14 6 0.001102225 0.000214445 0.001505568 15 1 0.000106427 -0.000107124 0.000497945 16 1 0.000278046 0.000127885 -0.000272725 17 8 0.000161083 0.000858230 -0.001315978 18 8 0.000159667 -0.000858566 -0.001316998 19 6 0.001704966 0.000000115 -0.001017028 20 1 0.000019772 0.000000027 -0.000054759 21 1 0.000152102 -0.000000091 -0.000120843 22 1 0.001232539 0.000414847 0.001371346 23 1 0.001231886 -0.000414832 0.001370943 ------------------------------------------------------------------- Cartesian Forces: Max 0.029893139 RMS 0.008103410 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 = 0.000015055 at pt 13 Maximum DWI gradient std dev = 0.011051576 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 0.51543 # 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 2.050229 0.686730 -0.691615 2 6 0 1.063342 1.344611 0.101618 3 6 0 1.063259 -1.344593 0.101629 4 6 0 2.050210 -0.686782 -0.691600 5 6 0 -0.568200 0.723737 -0.947649 6 1 0 -0.396083 1.393131 -1.774645 7 6 0 -0.568151 -0.723751 -0.947598 8 1 0 -0.396080 -1.393130 -1.774627 9 1 0 0.955886 -2.426816 0.025886 10 1 0 0.955978 2.426827 0.025813 11 6 0 0.724460 -0.770817 1.456463 12 1 0 -0.266649 -1.158446 1.771049 13 1 0 1.447301 -1.144655 2.208327 14 6 0 0.724432 0.770881 1.456435 15 1 0 -0.266730 1.158487 1.770895 16 1 0 1.447165 1.144780 2.208370 17 8 0 -1.677418 -1.163974 -0.180958 18 8 0 -1.677433 1.163962 -0.180986 19 6 0 -2.338845 -0.000008 0.376840 20 1 0 -2.198237 0.000011 1.465609 21 1 0 -3.380743 -0.000018 0.029339 22 1 0 2.662348 1.256719 -1.383013 23 1 0 2.662322 -1.256812 -1.382966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426875 0.000000 3 C 2.393662 2.689204 0.000000 4 C 1.373512 2.393671 1.426884 0.000000 5 C 2.631178 2.036756 2.835601 2.985163 0.000000 6 H 2.767020 2.377528 3.625633 3.388713 1.077792 7 C 2.985113 2.835621 2.036620 2.631105 1.447489 8 H 3.388682 3.625663 2.377470 2.766986 2.279177 9 H 3.377360 3.773717 1.090171 2.177165 3.632712 10 H 2.177160 1.090167 3.773707 3.377364 2.484202 11 C 2.914849 2.534853 1.509827 2.525638 3.111979 12 H 3.851923 3.289554 2.142491 3.413933 3.320371 13 H 3.482407 3.283609 2.150730 2.997119 4.184891 14 C 2.525656 1.509819 2.534864 2.914879 2.729970 15 H 3.413914 2.142479 3.289487 3.851896 2.769543 16 H 2.997234 2.150734 3.283705 3.482544 3.768213 17 O 4.192998 3.726206 2.761121 3.792582 2.319835 18 O 3.792619 2.761222 3.726139 4.193006 1.418438 19 C 4.569155 3.668600 3.668510 4.569139 2.326642 20 H 4.814007 3.782370 3.782296 4.813994 3.000769 21 H 5.521490 4.643613 4.643518 5.521471 3.064102 22 H 1.085176 2.183729 3.395301 2.151734 3.303037 23 H 2.151739 3.395310 2.183742 1.085174 3.814230 6 7 8 9 10 6 H 0.000000 7 C 2.279211 0.000000 8 H 2.786261 1.077800 0.000000 9 H 4.434154 2.484107 2.477532 0.000000 10 H 2.477549 3.632718 4.434153 4.853643 0.000000 11 C 4.047017 2.729939 3.476036 2.200555 3.510738 12 H 4.370268 2.769640 3.555790 2.479707 4.170713 13 H 5.069762 3.768165 4.395874 2.578463 4.214290 14 C 3.476007 3.111924 4.047005 3.510742 2.200556 15 H 3.555650 3.320223 4.370149 4.170640 2.479719 16 H 4.395868 4.184859 5.069794 4.214367 2.578462 17 O 3.274209 1.418453 2.057698 2.927772 4.457732 18 O 2.057699 2.319841 3.274183 4.457673 2.927874 19 C 3.216217 2.326650 3.216199 4.107045 4.107141 20 H 3.960781 3.000764 3.960776 4.232114 4.232200 21 H 3.755451 3.064126 3.755431 4.969478 4.969581 22 H 3.086419 3.814180 4.065592 4.297143 2.503127 23 H 4.065643 3.302976 3.086390 2.503137 4.297146 11 12 13 14 15 11 C 0.000000 12 H 1.109738 0.000000 13 H 1.107950 1.768905 0.000000 14 C 1.541698 2.191695 2.181091 0.000000 15 H 2.191698 2.316933 2.904085 1.109741 0.000000 16 H 2.181096 2.904007 2.289435 1.107949 1.768900 17 O 2.933384 2.408450 3.933564 3.491934 3.345683 18 O 3.491948 3.345793 4.560974 2.933363 2.408309 19 C 3.338199 2.753142 4.358837 3.338183 2.753028 20 H 3.022652 2.272961 3.892536 3.022635 2.272881 21 H 4.414013 3.751412 5.419242 4.413995 3.751297 22 H 3.991106 4.935600 4.487834 3.471889 4.305378 23 H 3.471866 4.305387 3.792919 3.991134 4.935570 16 17 18 19 20 16 H 0.000000 17 O 4.560949 0.000000 18 O 3.933511 2.327935 0.000000 19 C 4.358775 1.450325 1.450331 0.000000 20 H 3.892448 2.082618 2.082617 1.097811 0.000000 21 H 5.419173 2.073724 2.073728 1.098320 1.860428 22 H 3.793051 5.112559 4.504128 5.448704 5.772283 23 H 4.487978 4.504086 5.112570 5.448683 5.772263 21 22 23 21 H 0.000000 22 H 6.331909 0.000000 23 H 6.331885 2.513531 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9096935 1.1066474 1.0304836 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7786270851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= -0.000061 0.000000 -0.000071 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.168296081687E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.09D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.14D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.08D-08 Max=5.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005338985 -0.010197778 -0.006520138 2 6 -0.040952555 -0.008415451 -0.016337627 3 6 -0.040953726 0.008419463 -0.016337832 4 6 0.005337401 0.010198855 -0.006520811 5 6 0.033034785 0.018540692 0.023831101 6 1 -0.003058934 -0.001982834 -0.002305324 7 6 0.033030762 -0.018543909 0.023827021 8 1 -0.003059138 0.001981831 -0.002304668 9 1 0.000136272 0.000188249 -0.000091082 10 1 0.000136898 -0.000187876 -0.000090445 11 6 0.001358736 -0.000226132 0.001893125 12 1 0.000163409 0.000170196 0.000772226 13 1 0.000444477 -0.000224571 -0.000489206 14 6 0.001359229 0.000225594 0.001892723 15 1 0.000163664 -0.000170046 0.000772783 16 1 0.000445146 0.000224243 -0.000489528 17 8 0.000383420 0.001222134 -0.001842045 18 8 0.000382837 -0.001222711 -0.001843376 19 6 0.002563963 0.000000071 -0.001513299 20 1 0.000024354 0.000000013 -0.000079321 21 1 0.000222954 -0.000000063 -0.000187275 22 1 0.001748848 0.000624931 0.001981648 23 1 0.001748214 -0.000624901 0.001981352 ------------------------------------------------------------------- Cartesian Forces: Max 0.040953726 RMS 0.011079333 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 = 0.000017978 at pt 19 Maximum DWI gradient std dev = 0.006538788 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 0.77312 # 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 2.052292 0.682828 -0.694203 2 6 0 1.046378 1.341042 0.094661 3 6 0 1.046295 -1.341023 0.094672 4 6 0 2.052272 -0.682879 -0.694188 5 6 0 -0.554481 0.731164 -0.937629 6 1 0 -0.410437 1.383529 -1.785840 7 6 0 -0.554433 -0.731179 -0.937580 8 1 0 -0.410434 -1.383533 -1.785818 9 1 0 0.956247 -2.425877 0.025333 10 1 0 0.956341 2.425889 0.025263 11 6 0 0.724980 -0.770893 1.457188 12 1 0 -0.265769 -1.157583 1.775085 13 1 0 1.449704 -1.145886 2.205556 14 6 0 0.724952 0.770958 1.457160 15 1 0 -0.265848 1.157624 1.774933 16 1 0 1.449571 1.146010 2.205598 17 8 0 -1.677258 -1.163584 -0.181536 18 8 0 -1.677273 1.163572 -0.181565 19 6 0 -2.337733 -0.000008 0.376190 20 1 0 -2.198115 0.000011 1.465200 21 1 0 -3.379589 -0.000018 0.028362 22 1 0 2.671152 1.259979 -1.373076 23 1 0 2.671124 -1.260072 -1.373031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437850 0.000000 3 C 2.393809 2.682065 0.000000 4 C 1.365707 2.393818 1.437860 0.000000 5 C 2.618559 2.000080 2.814619 2.975557 0.000000 6 H 2.783466 2.379159 3.616846 3.395097 1.079718 7 C 2.975510 2.814643 1.999945 2.618488 1.462342 8 H 3.395068 3.616879 2.379098 2.783432 2.283006 9 H 3.373884 3.768635 1.090791 2.181059 3.629945 10 H 2.181055 1.090787 3.768625 3.373888 2.466138 11 C 2.916084 2.533782 1.511537 2.529401 3.102957 12 H 3.854594 3.284613 2.139848 3.419936 3.318062 13 H 3.480791 3.286847 2.157927 2.997662 4.173689 14 C 2.529419 1.511528 2.533791 2.916113 2.715427 15 H 3.419918 2.139835 3.284545 3.854568 2.761009 16 H 2.997775 2.157930 3.286940 3.480926 3.750760 17 O 4.193042 3.710476 2.743267 3.795165 2.328599 18 O 3.795203 2.743369 3.710407 4.193050 1.421011 19 C 4.569936 3.651011 3.650920 4.569919 2.332535 20 H 4.816141 3.768750 3.768676 4.816127 3.001617 21 H 5.522110 4.625151 4.625055 5.522091 3.073923 22 H 1.084879 2.191054 3.399949 2.149093 3.297570 23 H 2.149098 3.399958 2.191066 1.084876 3.815641 6 7 8 9 10 6 H 0.000000 7 C 2.283039 0.000000 8 H 2.767062 1.079727 0.000000 9 H 4.433931 2.466041 2.496912 0.000000 10 H 2.496936 3.629956 4.433936 4.851766 0.000000 11 C 4.055606 2.715399 3.490213 2.200606 3.510464 12 H 4.377027 2.761104 3.570996 2.482644 4.170935 13 H 5.078317 3.750713 4.409950 2.575897 4.213629 14 C 3.490187 3.102905 4.055594 3.510467 2.200607 15 H 3.570861 3.317919 4.376910 4.170863 2.482658 16 H 4.409946 4.173660 5.078348 4.213704 2.575894 17 O 3.265947 1.421025 2.055952 2.927717 4.456785 18 O 2.055955 2.328606 3.265923 4.456723 2.927822 19 C 3.209831 2.332544 3.209813 4.105879 4.105977 20 H 3.959693 3.001613 3.959686 4.231802 4.231890 21 H 3.744515 3.073946 3.744495 4.968327 4.968433 22 H 3.111564 3.815595 4.081015 4.299068 2.501055 23 H 4.081060 3.297508 3.111532 2.501064 4.299072 11 12 13 14 15 11 C 0.000000 12 H 1.110031 0.000000 13 H 1.107203 1.768697 0.000000 14 C 1.541851 2.191317 2.181662 0.000000 15 H 2.191320 2.315207 2.904258 1.110034 0.000000 16 H 2.181666 2.904182 2.291896 1.107202 1.768692 17 O 2.934344 2.412614 3.934007 3.492620 3.347814 18 O 3.492634 3.347922 4.561790 2.934323 2.412476 19 C 3.338118 2.754981 4.359391 3.338102 2.754869 20 H 3.023052 2.273767 3.894585 3.023036 2.273688 21 H 4.413987 3.753248 5.419894 4.413969 3.753136 22 H 3.990292 4.937715 4.481822 3.469449 4.306555 23 H 3.469425 4.306561 3.783013 3.990319 4.937685 16 17 18 19 20 16 H 0.000000 17 O 4.561765 0.000000 18 O 3.933956 2.327156 0.000000 19 C 4.359331 1.449550 1.449557 0.000000 20 H 3.894499 2.082543 2.082543 1.097923 0.000000 21 H 5.419827 2.072649 2.072653 1.098384 1.860210 22 H 3.783142 5.118799 4.509745 5.453112 5.775214 23 H 4.481965 4.509700 5.118808 5.453089 5.775193 21 22 23 21 H 0.000000 22 H 6.337436 0.000000 23 H 6.337409 2.520051 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9131641 1.1097664 1.0328913 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9404402480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.245639408600E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005242431 -0.009501121 -0.006916805 2 6 -0.047966621 -0.010485770 -0.020495762 3 6 -0.047967096 0.010489317 -0.020495883 4 6 0.005240708 0.009502143 -0.006917487 5 6 0.039076044 0.020272419 0.028640329 6 1 -0.003255669 -0.002449060 -0.002310876 7 6 0.039071352 -0.020275010 0.028636613 8 1 -0.003255579 0.002448146 -0.002310155 9 1 0.000008908 0.000290728 -0.000165302 10 1 0.000009258 -0.000290429 -0.000164916 11 6 0.001308809 -0.000175052 0.001883868 12 1 0.000233235 0.000215095 0.001035347 13 1 0.000628054 -0.000325927 -0.000766323 14 6 0.001309612 0.000174561 0.001884056 15 1 0.000233437 -0.000214981 0.001035899 16 1 0.000628676 0.000325596 -0.000766500 17 8 0.000810252 0.001499096 -0.002226489 18 8 0.000810064 -0.001499864 -0.002227866 19 6 0.003340757 0.000000119 -0.001932875 20 1 0.000031522 0.000000010 -0.000101189 21 1 0.000287491 -0.000000047 -0.000244676 22 1 0.002087481 0.000783905 0.002463621 23 1 0.002086873 -0.000783877 0.002463371 ------------------------------------------------------------------- Cartesian Forces: Max 0.047967096 RMS 0.012977638 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 = 0.000015285 at pt 45 Maximum DWI gradient std dev = 0.004542562 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.03081 # 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 2.053965 0.679794 -0.696518 2 6 0 1.029407 1.337224 0.087194 3 6 0 1.029324 -1.337203 0.087205 4 6 0 2.053944 -0.679845 -0.696504 5 6 0 -0.540607 0.738049 -0.927338 6 1 0 -0.423318 1.373300 -1.795139 7 6 0 -0.540561 -0.738065 -0.927291 8 1 0 -0.423315 -1.373307 -1.795114 9 1 0 0.955884 -2.424572 0.024482 10 1 0 0.955979 2.424586 0.024412 11 6 0 0.725388 -0.770938 1.457780 12 1 0 -0.264685 -1.156672 1.779718 13 1 0 1.452611 -1.147384 2.201891 14 6 0 0.725360 0.771003 1.457752 15 1 0 -0.264764 1.156714 1.779569 16 1 0 1.452480 1.147507 2.201933 17 8 0 -1.676984 -1.163177 -0.182135 18 8 0 -1.677000 1.163165 -0.182164 19 6 0 -2.336489 -0.000008 0.375479 20 1 0 -2.197968 0.000012 1.464753 21 1 0 -3.378311 -0.000019 0.027280 22 1 0 2.680064 1.263431 -1.362479 23 1 0 2.680033 -1.263524 -1.362434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447805 0.000000 3 C 2.394240 2.674428 0.000000 4 C 1.359638 2.394248 1.447814 0.000000 5 C 2.605470 1.962964 2.792965 2.965704 0.000000 6 H 2.797293 2.378001 3.605581 3.399887 1.081840 7 C 2.965660 2.792992 1.962831 2.605400 1.476114 8 H 3.399860 3.605615 2.377937 2.797257 2.285742 9 H 3.370862 3.763038 1.091650 2.183948 3.625965 10 H 2.183945 1.091645 3.763028 3.370866 2.447448 11 C 2.917317 2.532841 1.513774 2.532646 3.093311 12 H 3.857524 3.280066 2.138142 3.425650 3.315759 13 H 3.478646 3.290034 2.164971 2.996812 4.161712 14 C 2.532664 1.513764 2.532850 2.917346 2.700447 15 H 3.425633 2.138129 3.279998 3.857498 2.752947 16 H 2.996925 2.164972 3.290125 3.478779 3.732612 17 O 4.192984 3.694469 2.725240 3.797106 2.336952 18 O 3.797144 2.725341 3.694399 4.192990 1.423867 19 C 4.570273 3.633257 3.633165 4.570255 2.338216 20 H 4.817897 3.755231 3.755156 4.817883 3.002274 21 H 5.522287 4.606494 4.606398 5.522266 3.083603 22 H 1.084499 2.198105 3.404384 2.147527 3.292127 23 H 2.147531 3.404392 2.198118 1.084497 3.816822 6 7 8 9 10 6 H 0.000000 7 C 2.285775 0.000000 8 H 2.746607 1.081849 0.000000 9 H 4.431371 2.447351 2.513618 0.000000 10 H 2.513649 3.625980 4.431379 4.849158 0.000000 11 C 4.061867 2.700420 3.501954 2.200449 3.509856 12 H 4.382411 2.753041 3.584902 2.485601 4.170915 13 H 5.084211 3.732566 4.421107 2.572753 4.212722 14 C 3.501931 3.093262 4.061854 3.509858 2.200451 15 H 3.584771 3.315621 4.382295 4.170843 2.485616 16 H 4.421107 4.161686 5.084240 4.212796 2.572749 17 O 3.256866 1.423880 2.053666 2.926740 4.455020 18 O 2.053670 2.336960 3.256842 4.454956 2.926847 19 C 3.202777 2.338225 3.202759 4.103832 4.103931 20 H 3.957549 3.002271 3.957541 4.230812 4.230901 21 H 3.733523 3.083625 3.733503 4.966258 4.966365 22 H 3.135323 3.816779 4.095183 4.300910 2.498844 23 H 4.095225 3.292064 3.135288 2.498851 4.300914 11 12 13 14 15 11 C 0.000000 12 H 1.110261 0.000000 13 H 1.106465 1.768451 0.000000 14 C 1.541941 2.190841 2.182394 0.000000 15 H 2.190843 2.313387 2.904583 1.110264 0.000000 16 H 2.182397 2.904507 2.294891 1.106465 1.768446 17 O 2.935058 2.417334 3.934234 3.493071 3.350306 18 O 3.493084 3.350412 4.562545 2.935038 2.417199 19 C 3.337784 2.757197 4.359992 3.337768 2.757086 20 H 3.023314 2.274798 3.897001 3.023297 2.274720 21 H 4.413728 3.755470 5.420626 4.413711 3.755360 22 H 3.989145 4.939823 4.474752 3.466563 4.307652 23 H 3.466538 4.307656 3.771534 3.989172 4.939794 16 17 18 19 20 16 H 0.000000 17 O 4.562520 0.000000 18 O 3.934185 2.326342 0.000000 19 C 4.359933 1.448739 1.448745 0.000000 20 H 3.896916 2.082468 2.082467 1.098046 0.000000 21 H 5.420561 2.071547 2.071551 1.098470 1.859983 22 H 3.771662 5.124989 4.515219 5.457343 5.777947 23 H 4.474893 4.515172 5.124997 5.457318 5.777924 21 22 23 21 H 0.000000 22 H 6.342843 0.000000 23 H 6.342814 2.526956 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9170781 1.1131231 1.0354174 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1318597436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.332310819415E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004507515 -0.007973467 -0.006683427 2 6 -0.051997014 -0.012072256 -0.023658703 3 6 -0.051996179 0.012075132 -0.023658302 4 6 0.004505633 0.007974454 -0.006684077 5 6 0.042720639 0.020307501 0.031861725 6 1 -0.003110131 -0.002770681 -0.002034013 7 6 0.042714850 -0.020309301 0.031857934 8 1 -0.003109840 0.002769786 -0.002033277 9 1 -0.000194426 0.000405101 -0.000261506 10 1 -0.000194283 -0.000404867 -0.000261287 11 6 0.001063930 -0.000096325 0.001575504 12 1 0.000311244 0.000237073 0.001273363 13 1 0.000815684 -0.000418243 -0.001071732 14 6 0.001064947 0.000095871 0.001576181 15 1 0.000311409 -0.000236988 0.001273942 16 1 0.000816293 0.000417906 -0.001071811 17 8 0.001394885 0.001696692 -0.002494753 18 8 0.001394944 -0.001697583 -0.002496078 19 6 0.004030651 0.000000193 -0.002272389 20 1 0.000042516 0.000000008 -0.000120078 21 1 0.000345054 -0.000000033 -0.000292292 22 1 0.002281133 0.000895845 0.002837653 23 1 0.002280545 -0.000895820 0.002837425 ------------------------------------------------------------------- Cartesian Forces: Max 0.051997014 RMS 0.014096010 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 = 0.000010992 at pt 45 Maximum DWI gradient std dev = 0.003259505 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.28849 # 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 2.055247 0.677472 -0.698566 2 6 0 1.012458 1.333185 0.079282 3 6 0 1.012376 -1.333163 0.079293 4 6 0 2.055226 -0.677522 -0.698551 5 6 0 -0.526646 0.744386 -0.916803 6 1 0 -0.434490 1.362634 -1.802501 7 6 0 -0.526603 -0.744402 -0.916757 8 1 0 -0.434485 -1.362644 -1.802474 9 1 0 0.954691 -2.422903 0.023290 10 1 0 0.954786 2.422917 0.023221 11 6 0 0.725676 -0.770955 1.458205 12 1 0 -0.263360 -1.155773 1.784938 13 1 0 1.456060 -1.149119 2.197262 14 6 0 0.725649 0.771019 1.458178 15 1 0 -0.263438 1.155815 1.784792 16 1 0 1.455932 1.149240 2.197304 17 8 0 -1.676573 -1.162755 -0.182753 18 8 0 -1.676588 1.162742 -0.182783 19 6 0 -2.335109 -0.000008 0.374713 20 1 0 -2.197780 0.000012 1.464267 21 1 0 -3.376900 -0.000019 0.026095 22 1 0 2.688993 1.267037 -1.351219 23 1 0 2.688960 -1.267130 -1.351175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456851 0.000000 3 C 2.394848 2.666348 0.000000 4 C 1.354994 2.394855 1.456860 0.000000 5 C 2.591964 1.925542 2.770741 2.955591 0.000000 6 H 2.808364 2.373949 3.591920 3.402885 1.084059 7 C 2.955550 2.770770 1.925411 2.591896 1.488788 8 H 3.402859 3.591955 2.373883 2.808326 2.287462 9 H 3.368178 3.756949 1.092701 2.185997 3.620753 10 H 2.185994 1.092697 3.756940 3.368182 2.428117 11 C 2.918451 2.532011 1.516468 2.535356 3.083056 12 H 3.860636 3.275956 2.137334 3.431076 3.313507 13 H 3.475813 3.293092 2.171756 2.994518 4.148963 14 C 2.535374 1.516458 2.532019 2.918480 2.685049 15 H 3.431060 2.137320 3.275888 3.860611 2.745390 16 H 2.994630 2.171756 3.293181 3.475945 3.713784 17 O 4.192728 3.678215 2.707056 3.798397 2.344855 18 O 3.798435 2.707157 3.678145 4.192734 1.426945 19 C 4.570134 3.615368 3.615277 4.570115 2.343645 20 H 4.819236 3.741813 3.741739 4.819221 3.002711 21 H 5.521987 4.587671 4.587575 5.521966 3.093079 22 H 1.084057 2.204876 3.408585 2.146846 3.286673 23 H 2.146850 3.408592 2.204888 1.084055 3.817721 6 7 8 9 10 6 H 0.000000 7 C 2.287494 0.000000 8 H 2.725278 1.084068 0.000000 9 H 4.426469 2.428020 2.527325 0.000000 10 H 2.527361 3.620771 4.426479 4.845820 0.000000 11 C 4.065759 2.685024 3.511139 2.200082 3.508916 12 H 4.386500 2.745483 3.597444 2.488508 4.170677 13 H 5.087356 3.713740 4.429181 2.569057 4.211552 14 C 3.511119 3.083010 4.065744 3.508917 2.200084 15 H 3.597319 3.313373 4.386384 4.170605 2.488523 16 H 4.429185 4.148940 5.087383 4.211625 2.569054 17 O 3.247143 1.426959 2.050910 2.924718 4.452361 18 O 2.050915 2.344863 3.247121 4.452296 2.924826 19 C 3.195216 2.343653 3.195198 4.100817 4.100917 20 H 3.954454 3.002709 3.954445 4.229067 4.229156 21 H 3.722682 3.093100 3.722662 4.963170 4.963278 22 H 3.157363 3.817682 4.107916 4.302643 2.496522 23 H 4.107955 3.286610 3.157325 2.496528 4.302647 11 12 13 14 15 11 C 0.000000 12 H 1.110420 0.000000 13 H 1.105746 1.768180 0.000000 14 C 1.541974 2.190305 2.183272 0.000000 15 H 2.190308 2.311588 2.905087 1.110423 0.000000 16 H 2.183275 2.905012 2.298359 1.105746 1.768176 17 O 2.935482 2.422608 3.934215 3.493251 3.353199 18 O 3.493265 3.353304 4.563200 2.935463 2.422476 19 C 3.337173 2.759832 4.360631 3.337157 2.759722 20 H 3.023413 2.276104 3.899787 3.023397 2.276027 21 H 4.413209 3.758115 5.421430 4.413192 3.758006 22 H 3.987592 4.941850 4.466504 3.463158 4.308571 23 H 3.463133 4.308573 3.758374 3.987618 4.941822 16 17 18 19 20 16 H 0.000000 17 O 4.563177 0.000000 18 O 3.934168 2.325496 0.000000 19 C 4.360574 1.447901 1.447907 0.000000 20 H 3.899704 2.082392 2.082391 1.098175 0.000000 21 H 5.421366 2.070431 2.070435 1.098573 1.859747 22 H 3.758502 5.131020 4.520444 5.461304 5.780387 23 H 4.466644 4.520396 5.131026 5.461277 5.780362 21 22 23 21 H 0.000000 22 H 6.348029 0.000000 23 H 6.347999 2.534167 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214689 1.1167290 1.0380744 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3548318880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= 0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.424145633236E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.53D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003462981 -0.006324956 -0.006117136 2 6 -0.053950731 -0.013186216 -0.025876295 3 6 -0.053948166 0.013188248 -0.025875040 4 6 0.003461015 0.006325925 -0.006117754 5 6 0.044565512 0.019377104 0.033868108 6 1 -0.002750549 -0.002958100 -0.001622332 7 6 0.044558412 -0.019378020 0.033863951 8 1 -0.002750153 0.002957216 -0.001621644 9 1 -0.000434683 0.000512511 -0.000366782 10 1 -0.000434709 -0.000512343 -0.000366688 11 6 0.000724742 -0.000013045 0.001064349 12 1 0.000393548 0.000236164 0.001475863 13 1 0.000995947 -0.000492743 -0.001378913 14 6 0.000725904 0.000012619 0.001065406 15 1 0.000393686 -0.000236101 0.001476487 16 1 0.000996567 0.000492405 -0.001378936 17 8 0.002085756 0.001828583 -0.002672281 18 8 0.002086023 -0.001829537 -0.002673510 19 6 0.004633319 0.000000271 -0.002533791 20 1 0.000057136 0.000000007 -0.000135937 21 1 0.000396243 -0.000000018 -0.000331479 22 1 0.002366385 0.000968220 0.003127287 23 1 0.002365814 -0.000968192 0.003127067 ------------------------------------------------------------------- Cartesian Forces: Max 0.053950731 RMS 0.014668849 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 = 0.000007967 at pt 45 Maximum DWI gradient std dev = 0.002426528 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.54618 # 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 2.056148 0.675706 -0.700358 2 6 0 0.995551 1.328963 0.071001 3 6 0 0.995470 -1.328941 0.071013 4 6 0 2.056126 -0.675756 -0.700344 5 6 0 -0.512667 0.750194 -0.906053 6 1 0 -0.443828 1.351703 -1.808013 7 6 0 -0.512625 -0.750210 -0.906008 8 1 0 -0.443822 -1.351717 -1.807983 9 1 0 0.952617 -2.420897 0.021735 10 1 0 0.952711 2.420912 0.021666 11 6 0 0.725847 -0.770946 1.458440 12 1 0 -0.261763 -1.154935 1.790716 13 1 0 1.460073 -1.151051 2.191634 14 6 0 0.725820 0.771010 1.458413 15 1 0 -0.261841 1.154978 1.790571 16 1 0 1.459948 1.151171 2.191676 17 8 0 -1.676002 -1.162318 -0.183389 18 8 0 -1.676017 1.162305 -0.183419 19 6 0 -2.333586 -0.000008 0.373894 20 1 0 -2.197537 0.000012 1.463739 21 1 0 -3.375343 -0.000019 0.024805 22 1 0 2.697869 1.270765 -1.339280 23 1 0 2.697834 -1.270857 -1.339237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465130 0.000000 3 C 2.395550 2.657905 0.000000 4 C 1.351462 2.395557 1.465140 0.000000 5 C 2.578113 1.887943 2.748078 2.945225 0.000000 6 H 2.816692 2.367071 3.576055 3.404012 1.086317 7 C 2.945187 2.748109 1.887816 2.578047 1.500404 8 H 3.403987 3.576090 2.367003 2.816652 2.288285 9 H 3.365732 3.750430 1.093907 2.187384 3.614369 10 H 2.187381 1.093902 3.750422 3.365736 2.408173 11 C 2.919403 2.531273 1.519543 2.537529 3.072232 12 H 3.863859 3.272310 2.137356 3.436219 3.311349 13 H 3.472170 3.295958 2.178196 2.990772 4.135468 14 C 2.537548 1.519532 2.531281 2.919431 2.669265 15 H 3.436205 2.137341 3.272242 3.863834 2.738347 16 H 2.990883 2.178196 3.296044 3.472300 3.694308 17 O 4.192199 3.661747 2.688725 3.799048 2.352295 18 O 3.799087 2.688825 3.661677 4.192204 1.430181 19 C 4.569504 3.597369 3.597278 4.569485 2.348790 20 H 4.820136 3.728490 3.728417 4.820121 3.002911 21 H 5.521192 4.568703 4.568607 5.521170 3.102295 22 H 1.083570 2.211373 3.412559 2.146862 3.281192 23 H 2.146866 3.412566 2.211385 1.083568 3.818326 6 7 8 9 10 6 H 0.000000 7 C 2.288315 0.000000 8 H 2.703420 1.086326 0.000000 9 H 4.419338 2.408077 2.537924 0.000000 10 H 2.537963 3.614389 4.419350 4.841810 0.000000 11 C 4.067369 2.669243 3.517803 2.199520 3.507669 12 H 4.389446 2.738440 3.608671 2.491319 4.170272 13 H 5.087809 3.694266 4.434188 2.564856 4.210119 14 C 3.517786 3.072188 4.067354 3.507670 2.199522 15 H 3.608550 3.311219 4.389331 4.170201 2.491335 16 H 4.434196 4.135449 5.087835 4.210190 2.564854 17 O 3.236967 1.430194 2.047790 2.921598 4.448788 18 O 2.047795 2.352303 3.236946 4.448723 2.921706 19 C 3.187322 2.348797 3.187305 4.096810 4.096909 20 H 3.950560 3.002909 3.950551 4.226540 4.226630 21 H 3.712163 3.102314 3.712144 4.959022 4.959130 22 H 3.177503 3.818290 4.119140 4.304258 2.494111 23 H 4.119177 3.281129 3.177462 2.494117 4.304262 11 12 13 14 15 11 C 0.000000 12 H 1.110508 0.000000 13 H 1.105053 1.767900 0.000000 14 C 1.541955 2.189751 2.184276 0.000000 15 H 2.189753 2.309913 2.905789 1.110511 0.000000 16 H 2.184278 2.905716 2.302222 1.105053 1.767896 17 O 2.935584 2.428419 3.933933 3.493138 3.356521 18 O 3.493151 3.356624 4.563721 2.935565 2.428289 19 C 3.336272 2.762914 4.361300 3.336257 2.762806 20 H 3.023338 2.277726 3.902933 3.023322 2.277649 21 H 4.412414 3.761204 5.422294 4.412397 3.761096 22 H 3.985561 4.943715 4.456982 3.459165 4.309207 23 H 3.459139 4.309206 3.743455 3.985587 4.943688 16 17 18 19 20 16 H 0.000000 17 O 4.563699 0.000000 18 O 3.933888 2.324623 0.000000 19 C 4.361244 1.447047 1.447054 0.000000 20 H 3.902852 2.082316 2.082316 1.098305 0.000000 21 H 5.422233 2.069310 2.069315 1.098690 1.859505 22 H 3.743582 5.136801 4.525335 5.464922 5.782450 23 H 4.457121 4.525285 5.136805 5.464894 5.782425 21 22 23 21 H 0.000000 22 H 6.352915 0.000000 23 H 6.352883 2.541622 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263413 1.1205866 1.0408672 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6098632225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.518199438871E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.82D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002302650 -0.004862503 -0.005391534 2 6 -0.054376269 -0.013839182 -0.027201911 3 6 -0.054371664 0.013840225 -0.027199558 4 6 0.002300701 0.004863463 -0.005392128 5 6 0.044994108 0.017924204 0.034887348 6 1 -0.002274775 -0.003031618 -0.001172687 7 6 0.044985601 -0.017924191 0.034882619 8 1 -0.002274360 0.003030767 -0.001172104 9 1 -0.000681957 0.000600617 -0.000471370 10 1 -0.000682128 -0.000600518 -0.000471375 11 6 0.000358751 0.000062751 0.000429444 12 1 0.000476896 0.000215387 0.001637421 13 1 0.001160444 -0.000545227 -0.001669603 14 6 0.000359996 -0.000063158 0.000430758 15 1 0.000477019 -0.000215343 0.001638102 16 1 0.001161089 0.000544894 -0.001669606 17 8 0.002837511 0.001904702 -0.002777359 18 8 0.002837997 -0.001905659 -0.002778467 19 6 0.005151082 0.000000349 -0.002722830 20 1 0.000074764 0.000000005 -0.000148911 21 1 0.000441808 0.000000000 -0.000363658 22 1 0.002370641 0.001007970 0.003348818 23 1 0.002370094 -0.001007935 0.003348592 ------------------------------------------------------------------- Cartesian Forces: Max 0.054376269 RMS 0.014829641 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 = 0.000006228 at pt 45 Maximum DWI gradient std dev = 0.001905925 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.80387 # 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 2.056683 0.674361 -0.701912 2 6 0 0.978697 1.324604 0.062431 3 6 0 0.978617 -1.324582 0.062444 4 6 0 2.056660 -0.674411 -0.701897 5 6 0 -0.498731 0.755506 -0.895117 6 1 0 -0.451308 1.340637 -1.811837 7 6 0 -0.498692 -0.755522 -0.895073 8 1 0 -0.451300 -1.340654 -1.811805 9 1 0 0.949646 -2.418602 0.019803 10 1 0 0.949740 2.418617 0.019734 11 6 0 0.725904 -0.770915 1.458466 12 1 0 -0.259862 -1.154206 1.797021 13 1 0 1.464666 -1.153138 2.184978 14 6 0 0.725877 0.770979 1.458439 15 1 0 -0.259939 1.154249 1.796879 16 1 0 1.464543 1.153257 2.185020 17 8 0 -1.675251 -1.161869 -0.184043 18 8 0 -1.675266 1.161856 -0.184073 19 6 0 -2.331914 -0.000007 0.373025 20 1 0 -2.197222 0.000012 1.463169 21 1 0 -3.373627 -0.000019 0.023407 22 1 0 2.706651 1.274593 -1.326623 23 1 0 2.706613 -1.274686 -1.326580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472783 0.000000 3 C 2.396296 2.649186 0.000000 4 C 1.348772 2.396302 1.472792 0.000000 5 C 2.563991 1.850287 2.725113 2.934624 0.000000 6 H 2.822388 2.357552 3.558231 3.403276 1.088579 7 C 2.934590 2.725145 1.850164 2.563927 1.511028 8 H 3.403252 3.558265 2.357484 2.822347 2.288330 9 H 3.363454 3.743562 1.095234 2.188272 3.606915 10 H 2.188270 1.095229 3.743554 3.363458 2.387668 11 C 2.920107 2.530616 1.522921 2.539172 3.060889 12 H 3.867130 3.269148 2.138134 3.441086 3.309330 13 H 3.467617 3.298572 2.184214 2.985580 4.121266 14 C 2.539191 1.522910 2.530623 2.920135 2.653135 15 H 3.441073 2.138118 3.269081 3.867107 2.731823 16 H 2.985690 2.184214 3.298657 3.467746 3.674220 17 O 4.191331 3.645098 2.670252 3.799073 2.359270 18 O 3.799112 2.670350 3.645029 4.191335 1.433506 19 C 4.568374 3.579274 3.579186 4.568354 2.353624 20 H 4.820584 3.715249 3.715176 4.820568 3.002858 21 H 5.519886 4.549601 4.549507 5.519863 3.111195 22 H 1.083052 2.217611 3.416331 2.147414 3.275686 23 H 2.147418 3.416337 2.217622 1.083050 3.818647 6 7 8 9 10 6 H 0.000000 7 C 2.288359 0.000000 8 H 2.681291 1.088587 0.000000 9 H 4.410154 2.387576 2.545469 0.000000 10 H 2.545512 3.606936 4.410166 4.837219 0.000000 11 C 4.066861 2.653115 3.522085 2.198791 3.506161 12 H 4.391440 2.731915 3.618707 2.494015 4.169766 13 H 5.085706 3.674179 4.436256 2.560201 4.208428 14 C 3.522070 3.060849 4.066846 3.506162 2.198794 15 H 3.618590 3.309205 4.391328 4.169695 2.494032 16 H 4.436267 4.121250 5.085731 4.208498 2.560200 17 O 3.226498 1.433518 2.044414 2.917365 4.444321 18 O 2.044420 2.359277 3.226478 4.444256 2.917472 19 C 3.179250 2.353631 3.179233 4.091821 4.091920 20 H 3.946031 3.002856 3.946021 4.223243 4.223332 21 H 3.702084 3.111212 3.702067 4.953812 4.953919 22 H 3.195700 3.818615 4.128870 4.305765 2.491627 23 H 4.128905 3.275624 3.195655 2.491631 4.305770 11 12 13 14 15 11 C 0.000000 12 H 1.110525 0.000000 13 H 1.104393 1.767628 0.000000 14 C 1.541894 2.189213 2.185382 0.000000 15 H 2.189216 2.308454 2.906702 1.110528 0.000000 16 H 2.185385 2.906630 2.306394 1.104393 1.767624 17 O 2.935341 2.434749 3.933373 3.492716 3.360292 18 O 3.492729 3.360394 4.564074 2.935323 2.434621 19 C 3.335075 2.766466 4.361984 3.335060 2.766360 20 H 3.023081 2.279702 3.906430 3.023066 2.279625 21 H 4.411330 3.764756 5.423205 4.411314 3.764650 22 H 3.982986 4.945342 4.446093 3.454513 4.309455 23 H 3.454486 4.309452 3.726694 3.983013 4.945316 16 17 18 19 20 16 H 0.000000 17 O 4.564053 0.000000 18 O 3.933329 2.323725 0.000000 19 C 4.361930 1.446186 1.446192 0.000000 20 H 3.906350 2.082241 2.082241 1.098433 0.000000 21 H 5.423146 2.068191 2.068195 1.098817 1.859258 22 H 3.726820 5.142266 4.529826 5.468139 5.784070 23 H 4.446232 4.529774 5.142268 5.468109 5.784043 21 22 23 21 H 0.000000 22 H 6.357436 0.000000 23 H 6.357402 2.549278 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9316816 1.1246954 1.0437970 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8966650274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.612174777782E-01 A.U. after 12 cycles NFock= 11 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=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.49D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001130234 -0.003669059 -0.004596228 2 6 -0.053559704 -0.014037965 -0.027676173 3 6 -0.053552862 0.014037903 -0.027672564 4 6 0.001128417 0.003670014 -0.004596792 5 6 0.044224756 0.016184600 0.035033713 6 1 -0.001753693 -0.003013037 -0.000743962 7 6 0.044214808 -0.016183637 0.035028254 8 1 -0.001753326 0.003012243 -0.000743523 9 1 -0.000914863 0.000661721 -0.000567849 10 1 -0.000915169 -0.000661692 -0.000567941 11 6 0.000008938 0.000125645 -0.000266429 12 1 0.000558461 0.000178862 0.001755867 13 1 0.001303367 -0.000574217 -0.001930762 14 6 0.000010205 -0.000126046 -0.000264982 15 1 0.000558580 -0.000178831 0.001756612 16 1 0.001304049 0.000573898 -0.001930785 17 8 0.003609728 0.001930531 -0.002821150 18 8 0.003610447 -0.001931434 -0.002822109 19 6 0.005585976 0.000000432 -0.002846173 20 1 0.000094729 0.000000001 -0.000159171 21 1 0.000482062 0.000000019 -0.000389778 22 1 0.002312685 0.001020587 0.003511085 23 1 0.002312172 -0.001020540 0.003510841 ------------------------------------------------------------------- Cartesian Forces: Max 0.053559704 RMS 0.014644024 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= -0.0010622318 Current lowest Hessian eigenvalue = 0.0006211224 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005344 at pt 67 Maximum DWI gradient std dev = 0.001579946 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.06157 # 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 2.056860 0.673329 -0.703241 2 6 0 0.961900 1.320154 0.053645 3 6 0 0.961823 -1.320132 0.053659 4 6 0 2.056837 -0.673379 -0.703227 5 6 0 -0.484897 0.760356 -0.884021 6 1 0 -0.456976 1.329510 -1.814176 7 6 0 -0.484862 -0.760372 -0.883980 8 1 0 -0.456967 -1.329529 -1.814143 9 1 0 0.945778 -2.416074 0.017487 10 1 0 0.945870 2.416089 0.017418 11 6 0 0.725857 -0.770866 1.458267 12 1 0 -0.257620 -1.153622 1.803838 13 1 0 1.469863 -1.155339 2.177259 14 6 0 0.725831 0.770930 1.458240 15 1 0 -0.257697 1.153665 1.803699 16 1 0 1.469743 1.155456 2.177300 17 8 0 -1.674300 -1.161410 -0.184715 18 8 0 -1.674315 1.161397 -0.184745 19 6 0 -2.330078 -0.000007 0.372108 20 1 0 -2.196822 0.000012 1.462552 21 1 0 -3.371731 -0.000019 0.021889 22 1 0 2.715317 1.278514 -1.313173 23 1 0 2.715278 -1.278607 -1.313132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479931 0.000000 3 C 2.397058 2.640286 0.000000 4 C 1.346708 2.397064 1.479940 0.000000 5 C 2.549664 1.812682 2.701976 2.923815 0.000000 6 H 2.825619 2.345646 3.538701 3.400739 1.090827 7 C 2.923784 2.702009 1.812566 2.549603 1.520728 8 H 3.400716 3.538734 2.345579 2.825576 2.287690 9 H 3.361303 3.736438 1.096656 2.188805 3.598508 10 H 2.188803 1.096650 3.736431 3.361307 2.366673 11 C 2.920510 2.530028 1.526530 2.540288 3.049079 12 H 3.870402 3.266493 2.139601 3.445681 3.307500 13 H 3.462061 3.300882 2.189734 2.978929 4.106386 14 C 2.540307 1.526520 2.530035 2.920538 2.636696 15 H 3.445670 2.139585 3.266427 3.870379 2.725831 16 H 2.979038 2.189735 3.300965 3.462189 3.653548 17 O 4.190071 3.628296 2.651634 3.798475 2.365776 18 O 3.798515 2.651728 3.628229 4.190074 1.436849 19 C 4.566725 3.561091 3.561004 4.566705 2.358115 20 H 4.820562 3.702069 3.701999 4.820546 3.002535 21 H 5.518043 4.530366 4.530275 5.518021 3.119719 22 H 1.082512 2.223600 3.419932 2.148375 3.270173 23 H 2.148379 3.419937 2.223611 1.082511 3.818720 6 7 8 9 10 6 H 0.000000 7 C 2.287717 0.000000 8 H 2.659039 1.090835 0.000000 9 H 4.399103 2.366585 2.550126 0.000000 10 H 2.550171 3.598530 4.399116 4.832162 0.000000 11 C 4.064426 2.636678 3.524180 2.197935 3.504444 12 H 4.392689 2.725922 3.627736 2.496598 4.169236 13 H 5.081214 3.653509 4.435572 2.555138 4.206492 14 C 3.524167 3.049042 4.064410 3.504445 2.197939 15 H 3.627624 3.307380 4.392579 4.169166 2.496616 16 H 4.435586 4.106375 5.081238 4.206561 2.555137 17 O 3.215852 1.436860 2.040882 2.912023 4.438992 18 O 2.040887 2.365782 3.215833 4.438928 2.912129 19 C 3.171114 2.358121 3.171099 4.085874 4.085972 20 H 3.941012 3.002532 3.941003 4.219196 4.219284 21 H 3.692502 3.119735 3.692486 4.947547 4.947653 22 H 3.212016 3.818692 4.137179 4.307192 2.489074 23 H 4.137210 3.270112 3.211969 2.489077 4.307196 11 12 13 14 15 11 C 0.000000 12 H 1.110473 0.000000 13 H 1.103772 1.767383 0.000000 14 C 1.541796 2.188725 2.186568 0.000000 15 H 2.188726 2.307288 2.907836 1.110476 0.000000 16 H 2.186571 2.907766 2.310795 1.103772 1.767379 17 O 2.934735 2.441596 3.932521 3.491973 3.364541 18 O 3.491984 3.364640 4.564228 2.934718 2.441471 19 C 3.333573 2.770517 4.362673 3.333558 2.770411 20 H 3.022635 2.282072 3.910271 3.022620 2.281995 21 H 4.409945 3.768797 5.424151 4.409930 3.768692 22 H 3.979797 4.946656 4.433724 3.449120 4.309210 23 H 3.449093 4.309205 3.707975 3.979824 4.946631 16 17 18 19 20 16 H 0.000000 17 O 4.564208 0.000000 18 O 3.932479 2.322807 0.000000 19 C 4.362620 1.445321 1.445327 0.000000 20 H 3.910193 2.082167 2.082167 1.098556 0.000000 21 H 5.424093 2.067072 2.067076 1.098951 1.859011 22 H 3.708100 5.147367 4.533865 5.470905 5.785182 23 H 4.433862 4.533812 5.147368 5.470874 5.785154 21 22 23 21 H 0.000000 22 H 6.361539 0.000000 23 H 6.361504 2.557121 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374680 1.1290571 1.0468647 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2147381703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.704063011109E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=5.52D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001798 -0.002731246 -0.003773654 2 6 -0.051622835 -0.013779247 -0.027318973 3 6 -0.051613654 0.013778010 -0.027314015 4 6 0.000000248 0.002732189 -0.003774193 5 6 0.042363012 0.014271239 0.034343014 6 1 -0.001237808 -0.002921546 -0.000370534 7 6 0.042351702 -0.014269359 0.034336738 8 1 -0.001237547 0.002920854 -0.000370266 9 1 -0.001118187 0.000690703 -0.000650128 10 1 -0.001118614 -0.000690752 -0.000650294 11 6 -0.000295740 0.000173102 -0.000972342 12 1 0.000635763 0.000130781 0.001830337 13 1 0.001420223 -0.000579282 -0.002152230 14 6 -0.000294506 -0.000173505 -0.000970885 15 1 0.000635889 -0.000130760 0.001831146 16 1 0.001420949 0.000578985 -0.002152306 17 8 0.004364135 0.001907928 -0.002809029 18 8 0.004365126 -0.001908716 -0.002809828 19 6 0.005937310 0.000000513 -0.002909315 20 1 0.000116414 -0.000000004 -0.000166841 21 1 0.000516796 0.000000044 -0.000410216 22 1 0.002204998 0.001009714 0.003617040 23 1 0.002204529 -0.001009645 0.003616774 ------------------------------------------------------------------- Cartesian Forces: Max 0.051622835 RMS 0.014137031 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 = 0.000005089 at pt 29 Maximum DWI gradient std dev = 0.001387651 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.31928 # 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 2.056679 0.672529 -0.704353 2 6 0 0.945163 1.315664 0.044713 3 6 0 0.945089 -1.315642 0.044729 4 6 0 2.056656 -0.672579 -0.704339 5 6 0 -0.471227 0.764771 -0.872792 6 1 0 -0.460926 1.318338 -1.815250 7 6 0 -0.471196 -0.764785 -0.872753 8 1 0 -0.460916 -1.318360 -1.815216 9 1 0 0.941006 -2.413376 0.014777 10 1 0 0.941096 2.413391 0.014707 11 6 0 0.725718 -0.770801 1.457827 12 1 0 -0.254988 -1.153222 1.811176 13 1 0 1.475709 -1.157615 2.168410 14 6 0 0.725692 0.770865 1.457801 15 1 0 -0.255064 1.153265 1.811041 16 1 0 1.475591 1.157732 2.168452 17 8 0 -1.673124 -1.160943 -0.185408 18 8 0 -1.673138 1.160929 -0.185438 19 6 0 -2.328057 -0.000007 0.371138 20 1 0 -2.196314 0.000012 1.461883 21 1 0 -3.369623 -0.000018 0.020232 22 1 0 2.723874 1.282533 -1.298809 23 1 0 2.723833 -1.282625 -1.298769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486671 0.000000 3 C 2.397829 2.631306 0.000000 4 C 1.345108 2.397833 1.486679 0.000000 5 C 2.535191 1.775236 2.678790 2.912824 0.000000 6 H 2.826570 2.331642 3.517705 3.396482 1.093055 7 C 2.912797 2.678822 1.775128 2.535133 1.529556 8 H 3.396460 3.517737 2.331577 2.826526 2.286416 9 H 3.359269 3.729162 1.098150 2.189104 3.589261 10 H 2.189103 1.098145 3.729156 3.359272 2.345263 11 C 2.920562 2.529503 1.530301 2.540867 3.036848 12 H 3.873636 3.264376 2.141705 3.450004 3.305925 13 H 3.455390 3.302829 2.194665 2.970766 4.090848 14 C 2.540887 1.530291 2.529510 2.920590 2.619984 15 H 3.449996 2.141689 3.264311 3.873615 2.720407 16 H 2.970874 2.194667 3.302909 3.455517 3.632311 17 O 4.188359 3.611366 2.632857 3.797242 2.371797 18 O 3.797281 2.632948 3.611301 4.188361 1.440134 19 C 4.564526 3.542811 3.542728 4.564505 2.362215 20 H 4.820042 3.688928 3.688860 4.820026 3.001914 21 H 5.515623 4.510986 4.510899 5.515600 3.127793 22 H 1.081957 2.229341 3.423402 2.149660 3.264696 23 H 2.149664 3.423407 2.229350 1.081956 3.818598 6 7 8 9 10 6 H 0.000000 7 C 2.286440 0.000000 8 H 2.636697 1.093063 0.000000 9 H 4.386354 2.345181 2.552120 0.000000 10 H 2.552165 3.589284 4.386367 4.826767 0.000000 11 C 4.060253 2.619970 3.524305 2.196997 3.502580 12 H 4.393402 2.720497 3.635986 2.499088 4.168770 13 H 5.074490 3.632275 4.432339 2.549702 4.204323 14 C 3.524294 3.036815 4.060238 3.502581 2.197001 15 H 3.635878 3.305809 4.393294 4.168702 2.499107 16 H 4.432355 4.090840 5.074514 4.204391 2.549703 17 O 3.205095 1.440143 2.037277 2.905570 4.432838 18 O 2.037282 2.371801 3.205078 4.432775 2.905674 19 C 3.162989 2.362219 3.162974 4.078984 4.079080 20 H 3.935626 3.001911 3.935617 4.214419 4.214506 21 H 3.683418 3.127806 3.683404 4.940227 4.940331 22 H 3.226599 3.818574 4.144177 4.308581 2.486455 23 H 4.144207 3.264637 3.226549 2.486457 4.308585 11 12 13 14 15 11 C 0.000000 12 H 1.110353 0.000000 13 H 1.103195 1.767186 0.000000 14 C 1.541666 2.188313 2.187813 0.000000 15 H 2.188315 2.306486 2.909201 1.110356 0.000000 16 H 2.187815 2.909133 2.315346 1.103195 1.767182 17 O 2.933747 2.448983 3.931363 3.490893 3.369311 18 O 3.490904 3.369408 4.564152 2.933730 2.448861 19 C 3.331750 2.775109 4.363356 3.331736 2.775005 20 H 3.021992 2.284885 3.914464 3.021978 2.284810 21 H 4.408242 3.773369 5.425121 4.408228 3.773266 22 H 3.975909 4.947578 4.419712 3.442882 4.308358 23 H 3.442855 4.308349 3.687109 3.975936 4.947555 16 17 18 19 20 16 H 0.000000 17 O 4.564133 0.000000 18 O 3.931324 2.321871 0.000000 19 C 4.363306 1.444456 1.444461 0.000000 20 H 3.914389 2.082093 2.082093 1.098672 0.000000 21 H 5.425065 2.065948 2.065952 1.099088 1.858766 22 H 3.687232 5.152070 4.537410 5.473174 5.785718 23 H 4.419849 4.537356 5.152069 5.473142 5.785689 21 22 23 21 H 0.000000 22 H 6.365179 0.000000 23 H 6.365143 2.565159 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9436781 1.1336794 1.0500737 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5638216364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.791930041457E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-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 -0.001048501 -0.002004085 -0.002940594 2 6 -0.048586773 -0.013048180 -0.026129326 3 6 -0.048575334 0.013045745 -0.026123063 4 6 -0.001049655 0.002005011 -0.002941091 5 6 0.039438976 0.012228592 0.032796699 6 1 -0.000762908 -0.002771867 -0.000071800 7 6 0.039426491 -0.012225865 0.032789604 8 1 -0.000762780 0.002771302 -0.000071708 9 1 -0.001280459 0.000683948 -0.000712782 10 1 -0.001281003 -0.000684074 -0.000713015 11 6 -0.000532920 0.000203412 -0.001645223 12 1 0.000706409 0.000075034 0.001860113 13 1 0.001506983 -0.000560152 -0.002324225 14 6 -0.000531776 -0.000203836 -0.001643872 15 1 0.000706553 -0.000075016 0.001860981 16 1 0.001507755 0.000559888 -0.002324388 17 8 0.005061543 0.001835501 -0.002741601 18 8 0.005062828 -0.001836122 -0.002742213 19 6 0.006199259 0.000000606 -0.002915125 20 1 0.000139306 -0.000000009 -0.000171876 21 1 0.000545178 0.000000069 -0.000424709 22 1 0.002055614 0.000976966 0.003664756 23 1 0.002055211 -0.000976869 0.003664459 ------------------------------------------------------------------- Cartesian Forces: Max 0.048586773 RMS 0.013309300 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 = 0.000005223 at pt 29 Maximum DWI gradient std dev = 0.001308002 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.57699 # 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 2.056126 0.671903 -0.705246 2 6 0 0.928486 1.311193 0.035700 3 6 0 0.928417 -1.311172 0.035719 4 6 0 2.056102 -0.671952 -0.705232 5 6 0 -0.457791 0.768759 -0.861455 6 1 0 -0.463275 1.307077 -1.815280 7 6 0 -0.457764 -0.768772 -0.861419 8 1 0 -0.463265 -1.307101 -1.815245 9 1 0 0.935299 -2.410583 0.011653 10 1 0 0.935386 2.410597 0.011581 11 6 0 0.725498 -0.770724 1.457125 12 1 0 -0.251888 -1.153041 1.819083 13 1 0 1.482290 -1.159927 2.158318 14 6 0 0.725473 0.770788 1.457100 15 1 0 -0.251964 1.153084 1.818952 16 1 0 1.482176 1.160043 2.158358 17 8 0 -1.671686 -1.160468 -0.186126 18 8 0 -1.671700 1.160454 -0.186156 19 6 0 -2.325812 -0.000007 0.370105 20 1 0 -2.195669 0.000011 1.461149 21 1 0 -3.367257 -0.000018 0.018406 22 1 0 2.732352 1.286669 -1.283336 23 1 0 2.732309 -1.286761 -1.283297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493072 0.000000 3 C 2.398613 2.622365 0.000000 4 C 1.343855 2.398617 1.493079 0.000000 5 C 2.520627 1.738070 2.655674 2.901674 0.000000 6 H 2.825421 2.315846 3.495459 3.390579 1.095261 7 C 2.901651 2.655705 1.737973 2.520574 1.537531 8 H 3.390559 3.495488 2.315785 2.825377 2.284500 9 H 3.357367 3.721859 1.099695 2.189283 3.579277 10 H 2.189282 1.099690 3.721854 3.357370 2.323525 11 C 2.920204 2.529038 1.534163 2.540877 3.024235 12 H 3.876801 3.262849 2.144415 3.454046 3.304693 13 H 3.447446 3.304336 2.198881 2.960962 4.074650 14 C 2.540896 1.534154 2.529045 2.920232 2.603039 15 H 3.454039 2.144399 3.262787 3.876781 2.715631 16 H 2.961068 2.198885 3.304414 3.447571 3.610519 17 O 4.186126 3.594330 2.613898 3.795330 2.377294 18 O 3.795369 2.613984 3.594269 4.186128 1.443270 19 C 4.561713 3.524418 3.524340 4.561692 2.365849 20 H 4.818970 3.675792 3.675727 4.818953 3.000948 21 H 5.512553 4.491434 4.491352 5.512529 3.135310 22 H 1.081391 2.234813 3.426787 2.151212 3.259329 23 H 2.151216 3.426791 2.234821 1.081390 3.818357 6 7 8 9 10 6 H 0.000000 7 C 2.284520 0.000000 8 H 2.614179 1.095268 0.000000 9 H 4.372034 2.323450 2.551707 0.000000 10 H 2.551750 3.579300 4.372047 4.821179 0.000000 11 C 4.054513 2.603029 3.522679 2.196029 3.500636 12 H 4.393798 2.715721 3.643729 2.501525 4.168477 13 H 5.065650 3.610487 4.426742 2.543916 4.201930 14 C 3.522668 3.024206 4.054499 3.500637 2.196033 15 H 3.643625 3.304584 4.393694 4.168410 2.501545 16 H 4.426759 4.074647 5.065675 4.201998 2.543917 17 O 3.194241 1.443278 2.033670 2.897978 4.425880 18 O 2.033675 2.377295 3.194225 4.425819 2.898078 19 C 3.154903 2.365851 3.154890 4.071143 4.071236 20 H 3.929961 3.000944 3.929953 4.208915 4.209000 21 H 3.674780 3.135319 3.674767 4.931821 4.931922 22 H 3.239663 3.818337 4.150005 4.309996 2.483769 23 H 4.150032 3.259273 3.239611 2.483771 4.309999 11 12 13 14 15 11 C 0.000000 12 H 1.110163 0.000000 13 H 1.102671 1.767059 0.000000 14 C 1.541512 2.188009 2.189096 0.000000 15 H 2.188010 2.306125 2.910812 1.110166 0.000000 16 H 2.189098 2.910746 2.319970 1.102670 1.767055 17 O 2.932348 2.456979 3.929883 3.489457 3.374681 18 O 3.489467 3.374776 4.563812 2.932331 2.456860 19 C 3.329581 2.780322 4.364030 3.329567 2.780220 20 H 3.021137 2.288216 3.919041 3.021123 2.288141 21 H 4.406194 3.778548 5.426114 4.406179 3.778447 22 H 3.971203 4.948018 4.403801 3.435649 4.306759 23 H 3.435622 4.306748 3.663788 3.971230 4.947997 16 17 18 19 20 16 H 0.000000 17 O 4.563794 0.000000 18 O 3.929845 2.320921 0.000000 19 C 4.363981 1.443586 1.443592 0.000000 20 H 3.918969 2.082015 2.082015 1.098779 0.000000 21 H 5.426061 2.064809 2.064813 1.099227 1.858528 22 H 3.663909 5.156346 4.540419 5.474890 5.785592 23 H 4.403938 4.540365 5.156343 5.474857 5.785563 21 22 23 21 H 0.000000 22 H 6.368306 0.000000 23 H 6.368269 2.573430 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9502937 1.1385812 1.0534331 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9442638748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= 0.000267 0.000000 0.000201 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.873791148413E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 -0.001993364 -0.001438909 -0.002099396 2 6 -0.044412291 -0.011820799 -0.024090275 3 6 -0.044398894 0.011817238 -0.024082897 4 6 -0.001993992 0.001439805 -0.002099836 5 6 0.035435175 0.010066209 0.030337759 6 1 -0.000354468 -0.002573279 0.000141785 7 6 0.035421911 -0.010062802 0.030329989 8 1 -0.000354487 0.002572870 0.000141707 9 1 -0.001392002 0.000638565 -0.000750518 10 1 -0.001392650 -0.000638765 -0.000750808 11 6 -0.000681428 0.000214306 -0.002245513 12 1 0.000767885 0.000015232 0.001843528 13 1 0.001559061 -0.000516035 -0.002435424 14 6 -0.000680421 -0.000214765 -0.002244377 15 1 0.000768056 -0.000015213 0.001844444 16 1 0.001559876 0.000515811 -0.002435706 17 8 0.005657738 0.001708278 -0.002615017 18 8 0.005659338 -0.001708671 -0.002615423 19 6 0.006358138 0.000000704 -0.002862478 20 1 0.000162980 -0.000000015 -0.000174007 21 1 0.000565588 0.000000098 -0.000432256 22 1 0.001869285 0.000921573 0.003647523 23 1 0.001868968 -0.000921437 0.003647197 ------------------------------------------------------------------- Cartesian Forces: Max 0.044412291 RMS 0.012147220 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 = 0.000005560 at pt 19 Maximum DWI gradient std dev = 0.001351450 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.83469 # 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 2.055161 0.671409 -0.705898 2 6 0 0.911869 1.306819 0.026677 3 6 0 0.911806 -1.306800 0.026698 4 6 0 2.055137 -0.671458 -0.705884 5 6 0 -0.444686 0.772305 -0.850046 6 1 0 -0.464145 1.295619 -1.814493 7 6 0 -0.444665 -0.772318 -0.850012 8 1 0 -0.464135 -1.295644 -1.814459 9 1 0 0.928579 -2.407784 0.008078 10 1 0 0.928663 2.407797 0.008006 11 6 0 0.725217 -0.770639 1.456128 12 1 0 -0.248197 -1.153130 1.827668 13 1 0 1.489760 -1.162227 2.146782 14 6 0 0.725192 0.770702 1.456103 15 1 0 -0.248272 1.153173 1.827540 16 1 0 1.489650 1.162342 2.146820 17 8 0 -1.669935 -1.159988 -0.186874 18 8 0 -1.669949 1.159974 -0.186905 19 6 0 -2.323282 -0.000007 0.368993 20 1 0 -2.194841 0.000011 1.460334 21 1 0 -3.364561 -0.000018 0.016365 22 1 0 2.740817 1.290953 -1.266440 23 1 0 2.740773 -1.291044 -1.266402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499176 0.000000 3 C 2.399431 2.613620 0.000000 4 C 1.342866 2.399434 1.499181 0.000000 5 C 2.506031 1.701349 2.632761 2.890389 0.000000 6 H 2.822325 2.298575 3.472148 3.383073 1.097449 7 C 2.890370 2.632789 1.701265 2.505983 1.544623 8 H 3.383054 3.472173 2.298521 2.822282 2.281860 9 H 3.355649 3.714688 1.101269 2.189453 3.568641 10 H 2.189452 1.101264 3.714683 3.355651 2.301559 11 C 2.919350 2.528636 1.538036 2.540240 3.011276 12 H 3.879865 3.262005 2.147723 3.457780 3.303946 13 H 3.437976 3.305298 2.202200 2.949273 4.057767 14 C 2.540260 1.538027 2.528644 2.919378 2.585911 15 H 3.457775 2.147707 3.261945 3.879847 2.711661 16 H 2.949376 2.202206 3.305372 3.438098 3.588173 17 O 4.183269 3.577214 2.594716 3.792650 2.382182 18 O 3.792689 2.594796 3.577158 4.183270 1.446137 19 C 4.558174 3.505878 3.505805 4.558153 2.368891 20 H 4.817245 3.662618 3.662557 4.817228 2.999556 21 H 5.508707 4.471664 4.471588 5.508684 3.142104 22 H 1.080818 2.239967 3.430133 2.153006 3.254199 23 H 2.153010 3.430136 2.239973 1.080817 3.818103 6 7 8 9 10 6 H 0.000000 7 C 2.281877 0.000000 8 H 2.591263 1.097455 0.000000 9 H 4.356218 2.301492 2.549147 0.000000 10 H 2.549187 3.568663 4.356230 4.815581 0.000000 11 C 4.047340 2.585905 3.519506 2.195096 3.498700 12 H 4.394125 2.711750 3.651305 2.503969 4.168498 13 H 5.054745 3.588147 4.418929 2.537792 4.199317 14 C 3.519496 3.011252 4.047327 3.498702 2.195100 15 H 3.651205 3.303842 4.394026 4.168434 2.503989 16 H 4.418945 4.057769 5.054770 4.199383 2.537793 17 O 3.183249 1.446143 2.030120 2.889165 4.418120 18 O 2.030124 2.382181 3.183234 4.418061 2.889262 19 C 3.146847 2.368891 3.146834 4.062296 4.062386 20 H 3.924079 2.999551 3.924071 4.202651 4.202733 21 H 3.666486 3.142109 3.666474 4.922241 4.922338 22 H 3.251487 3.818088 4.154820 4.311527 2.481019 23 H 4.154844 3.254147 3.251434 2.481020 4.311529 11 12 13 14 15 11 C 0.000000 12 H 1.109899 0.000000 13 H 1.102212 1.767034 0.000000 14 C 1.541341 2.187848 2.190392 0.000000 15 H 2.187848 2.306304 2.912688 1.109902 0.000000 16 H 2.190395 2.912624 2.324569 1.102211 1.767030 17 O 2.930495 2.465718 3.928056 3.487631 3.380785 18 O 3.487641 3.380877 4.563164 2.930478 2.465603 19 C 3.327023 2.786289 4.364697 3.327010 2.786190 20 H 3.020042 2.292181 3.924066 3.020028 2.292107 21 H 4.403754 3.784469 5.427139 4.403740 3.784371 22 H 3.965499 4.947853 4.385581 3.427192 4.304225 23 H 3.427165 4.304211 3.637506 3.965526 4.947835 16 17 18 19 20 16 H 0.000000 17 O 4.563148 0.000000 18 O 3.928020 2.319962 0.000000 19 C 4.364651 1.442708 1.442713 0.000000 20 H 3.923996 2.081927 2.081927 1.098874 0.000000 21 H 5.427088 2.063636 2.063640 1.099366 1.858303 22 H 3.637623 5.160166 4.542841 5.475977 5.784682 23 H 4.385715 4.542786 5.160162 5.475943 5.784652 21 22 23 21 H 0.000000 22 H 6.370858 0.000000 23 H 6.370820 2.581997 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9573042 1.1437994 1.0569607 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3574084200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.947545330339E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.40D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002802017 -0.000992998 -0.001243133 2 6 -0.039031531 -0.010070811 -0.021180111 3 6 -0.039016821 0.010066328 -0.021172034 4 6 -0.002801998 0.000993852 -0.001243493 5 6 0.030315259 0.007783591 0.026883552 6 1 -0.000031256 -0.002328797 0.000264920 7 6 0.030301900 -0.007779790 0.026875463 8 1 -0.000031410 0.002328559 0.000264699 9 1 -0.001443071 0.000552338 -0.000757616 10 1 -0.001443807 -0.000552601 -0.000757949 11 6 -0.000716542 0.000201909 -0.002732278 12 1 0.000817093 -0.000044994 0.001776977 13 1 0.001570016 -0.000445121 -0.002470685 14 6 -0.000715713 -0.000202422 -0.002731448 15 1 0.000817301 0.000045018 0.001777924 16 1 0.001570869 0.000444943 -0.002471109 17 8 0.006096868 0.001516563 -0.002420318 18 8 0.006098781 -0.001516676 -0.002420496 19 6 0.006388036 0.000000817 -0.002744498 20 1 0.000187011 -0.000000021 -0.000172589 21 1 0.000575202 0.000000130 -0.000430779 22 1 0.001648017 0.000839922 0.003552676 23 1 0.001647811 -0.000839738 0.003552325 ------------------------------------------------------------------- Cartesian Forces: Max 0.039031531 RMS 0.010631729 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 = 0.000006014 at pt 19 Maximum DWI gradient std dev = 0.001563661 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.09239 # 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 2.053701 0.671019 -0.706251 2 6 0 0.895320 1.302664 0.017728 3 6 0 0.895264 -1.302648 0.017753 4 6 0 2.053677 -0.671067 -0.706237 5 6 0 -0.432069 0.775355 -0.838624 6 1 0 -0.463648 1.283771 -1.813138 7 6 0 -0.432054 -0.775366 -0.838594 8 1 0 -0.463639 -1.283797 -1.813106 9 1 0 0.920680 -2.405109 0.003985 10 1 0 0.920760 2.405121 0.003911 11 6 0 0.724906 -0.770551 1.454777 12 1 0 -0.243700 -1.153564 1.837137 13 1 0 1.498397 -1.164440 2.133462 14 6 0 0.724881 0.770614 1.454752 15 1 0 -0.243774 1.153607 1.837015 16 1 0 1.498292 1.164553 2.133498 17 8 0 -1.667786 -1.159511 -0.187662 18 8 0 -1.667798 1.159498 -0.187693 19 6 0 -2.320367 -0.000006 0.367773 20 1 0 -2.193745 0.000011 1.459407 21 1 0 -3.361414 -0.000017 0.014033 22 1 0 2.749384 1.295427 -1.247608 23 1 0 2.749339 -1.295516 -1.247573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504981 0.000000 3 C 2.400316 2.605312 0.000000 4 C 1.342086 2.400319 1.504984 0.000000 5 C 2.491478 1.665340 2.610228 2.878993 0.000000 6 H 2.817394 2.280181 3.447951 3.373951 1.099619 7 C 2.878979 2.610253 1.665271 2.491436 1.550720 8 H 3.373934 3.447971 2.280136 2.817353 2.278315 9 H 3.354212 3.707886 1.102840 2.189749 3.557425 10 H 2.189747 1.102836 3.707882 3.354213 2.279506 11 C 2.917852 2.528314 1.541812 2.538801 2.998016 12 H 3.882779 3.262005 2.151656 3.461141 3.303923 13 H 3.426550 3.305546 2.204336 2.935242 4.040148 14 C 2.538821 1.541805 2.528321 2.917879 2.568682 15 H 3.461139 2.151641 3.261949 3.882763 2.708795 16 H 2.935342 2.204344 3.305617 3.426668 3.565288 17 O 4.179621 3.560057 2.575248 3.789034 2.386305 18 O 3.789072 2.575320 3.560008 4.179621 1.448552 19 C 4.553709 3.487137 3.487071 4.553688 2.371127 20 H 4.814677 3.649338 3.649282 4.814660 2.997599 21 H 5.503868 4.451604 4.451535 5.503845 3.147902 22 H 1.080244 2.244700 3.433496 2.155038 3.249521 23 H 2.155041 3.433499 2.244704 1.080244 3.817998 6 7 8 9 10 6 H 0.000000 7 C 2.278328 0.000000 8 H 2.567567 1.099624 0.000000 9 H 4.338910 2.279450 2.544701 0.000000 10 H 2.544736 3.557445 4.338920 4.810230 0.000000 11 C 4.038832 2.568682 3.514985 2.194289 3.496893 12 H 4.394711 2.708883 3.659181 2.506510 4.169043 13 H 5.041727 3.565268 4.408995 2.531342 4.196477 14 C 3.514973 2.997997 4.038822 3.496896 2.194293 15 H 3.659085 3.303826 4.394617 4.168982 2.506531 16 H 4.409009 4.040155 5.041754 4.196541 2.531342 17 O 3.172026 1.448555 2.026692 2.878958 4.409521 18 O 2.026696 2.386301 3.172011 4.409465 2.879049 19 C 3.138767 2.371123 3.138755 4.052314 4.052399 20 H 3.918013 2.997594 3.918006 4.195533 4.195612 21 H 3.658376 3.147902 3.658364 4.911303 4.911395 22 H 3.262443 3.817986 4.158810 4.313306 2.478222 23 H 4.158831 3.249474 3.262391 2.478223 4.313308 11 12 13 14 15 11 C 0.000000 12 H 1.109548 0.000000 13 H 1.101840 1.767153 0.000000 14 C 1.541165 2.187882 2.191668 0.000000 15 H 2.187883 2.307171 2.914855 1.109551 0.000000 16 H 2.191670 2.914796 2.328993 1.101839 1.767149 17 O 2.928117 2.475453 3.925857 3.485364 3.387867 18 O 3.485373 3.387956 4.562153 2.928100 2.475343 19 C 3.324004 2.793254 4.365377 3.323991 2.793158 20 H 3.018660 2.296974 3.929657 3.018647 2.296902 21 H 4.400850 3.791374 5.428225 4.400836 3.791278 22 H 3.958492 4.946894 4.364350 3.417131 4.300466 23 H 3.417106 4.300450 3.607414 3.958520 4.946879 16 17 18 19 20 16 H 0.000000 17 O 4.562139 0.000000 18 O 3.925822 2.319009 0.000000 19 C 4.365334 1.441812 1.441817 0.000000 20 H 3.929592 2.081817 2.081818 1.098953 0.000000 21 H 5.428176 2.062398 2.062402 1.099505 1.858106 22 H 3.607526 5.163486 4.544601 5.476310 5.782781 23 H 4.364482 4.544546 5.163481 5.476276 5.782751 21 22 23 21 H 0.000000 22 H 6.372736 0.000000 23 H 6.372697 2.590943 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9647070 1.1494009 1.0606882 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8060368250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.101097581352 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 -0.003429340 -0.000631602 -0.000358061 2 6 -0.032388211 -0.007785585 -0.017396278 3 6 -0.032373285 0.007780578 -0.017388211 4 6 -0.003428585 0.000632400 -0.000358311 5 6 0.024068393 0.005398362 0.022343071 6 1 0.000191659 -0.002033895 0.000295808 7 6 0.024056018 -0.005394633 0.022335297 8 1 0.000191406 0.002033827 0.000295492 9 1 -0.001421835 0.000424464 -0.000727163 10 1 -0.001422632 -0.000424765 -0.000727517 11 6 -0.000604823 0.000159834 -0.003056120 12 1 0.000849600 -0.000101271 0.001653399 13 1 0.001529464 -0.000344296 -0.002407796 14 6 -0.000604187 -0.000160420 -0.003055659 15 1 0.000849854 0.000101307 0.001654348 16 1 0.001530334 0.000344164 -0.002408374 17 8 0.006299664 0.001244014 -0.002141539 18 8 0.006301855 -0.001243798 -0.002141464 19 6 0.006242740 0.000000938 -0.002545329 20 1 0.000210743 -0.000000025 -0.000166327 21 1 0.000569194 0.000000162 -0.000416409 22 1 0.001391022 0.000724519 0.003358754 23 1 0.001390954 -0.000724281 0.003358391 ------------------------------------------------------------------- Cartesian Forces: Max 0.032388211 RMS 0.008751060 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 = 0.000006467 at pt 19 Maximum DWI gradient std dev = 0.002058320 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.35006 # 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 2.051581 0.670720 -0.706160 2 6 0 0.878868 1.298946 0.008984 3 6 0 0.878819 -1.298932 0.009013 4 6 0 2.051558 -0.670769 -0.706147 5 6 0 -0.420237 0.777779 -0.827331 6 1 0 -0.461887 1.271236 -1.811542 7 6 0 -0.420228 -0.777787 -0.827306 8 1 0 -0.461881 -1.271262 -1.811512 9 1 0 0.911277 -2.402775 -0.000751 10 1 0 0.911351 2.402784 -0.000828 11 6 0 0.724638 -0.770475 1.452965 12 1 0 -0.237992 -1.154475 1.847880 13 1 0 1.508718 -1.166410 2.117777 14 6 0 0.724614 0.770537 1.452940 15 1 0 -0.238064 1.154518 1.847765 16 1 0 1.508619 1.166523 2.117808 17 8 0 -1.665091 -1.159058 -0.188500 18 8 0 -1.665103 1.159045 -0.188531 19 6 0 -2.316885 -0.000006 0.366398 20 1 0 -2.192218 0.000011 1.458318 21 1 0 -3.357611 -0.000015 0.011288 22 1 0 2.758249 1.300125 -1.225962 23 1 0 2.758204 -1.300212 -1.225928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510416 0.000000 3 C 2.401328 2.597878 0.000000 4 C 1.341489 2.401331 1.510417 0.000000 5 C 2.477101 1.630555 2.588387 2.867533 0.000000 6 H 2.810696 2.261129 3.423110 3.363137 1.101774 7 C 2.867524 2.588407 1.630504 2.477067 1.555566 8 H 3.363122 3.423124 2.261096 2.810658 2.273525 9 H 3.353248 3.701875 1.104363 2.190359 3.545713 10 H 2.190357 1.104360 3.701872 3.353248 2.257626 11 C 2.915415 2.528116 1.545327 2.536222 2.984556 12 H 3.885436 3.263156 2.156286 3.463968 3.305083 13 H 3.412385 3.304799 2.204817 2.918027 4.021740 14 C 2.536241 1.545322 2.528123 2.915442 2.551543 15 H 3.463968 2.156273 3.263105 3.885423 2.707630 16 H 2.918121 2.204828 3.304865 3.412499 3.541956 17 O 4.174891 3.542952 2.555397 3.784160 2.389373 18 O 3.784196 2.555459 3.542910 4.174891 1.450214 19 C 4.547940 3.468120 3.468063 4.547920 2.372175 20 H 4.810889 3.635845 3.635796 4.810873 2.994835 21 H 5.497634 4.431146 4.431087 5.497612 3.152208 22 H 1.079686 2.248814 3.436934 2.157322 3.245693 23 H 2.157325 3.436937 2.248815 1.079685 3.818300 6 7 8 9 10 6 H 0.000000 7 C 2.273533 0.000000 8 H 2.542498 1.101778 0.000000 9 H 4.320058 2.257583 2.538649 0.000000 10 H 2.538675 3.545730 4.320065 4.805559 0.000000 11 C 4.029073 2.551550 3.509334 2.193747 3.495418 12 H 4.396086 2.707716 3.668095 2.509285 4.170468 13 H 5.026425 3.541944 4.396995 2.524617 4.193385 14 C 3.509320 2.984542 4.029065 3.495421 2.193750 15 H 3.668003 3.304995 4.396000 4.170411 2.509306 16 H 4.397005 4.021752 5.026452 4.193447 2.524617 17 O 3.160427 1.450215 2.023480 2.867011 4.400000 18 O 2.023482 2.389365 3.160412 4.399949 2.867095 19 C 3.130575 2.372168 3.130564 4.040931 4.041010 20 H 3.911783 2.994828 3.911777 4.187355 4.187430 21 H 3.650207 3.152204 3.650195 4.898653 4.898738 22 H 3.273074 3.818293 4.162227 4.315543 2.475448 23 H 4.162245 3.245653 3.273025 2.475449 4.315544 11 12 13 14 15 11 C 0.000000 12 H 1.109086 0.000000 13 H 1.101599 1.767479 0.000000 14 C 1.541012 2.188209 2.192850 0.000000 15 H 2.188210 2.308993 2.917338 1.109089 0.000000 16 H 2.192852 2.917283 2.332933 1.101598 1.767476 17 O 2.925100 2.486660 3.923268 3.482579 3.396383 18 O 3.482587 3.396467 4.560694 2.925083 2.486555 19 C 3.320409 2.801675 4.366127 3.320396 2.801583 20 H 3.016907 2.302954 3.936032 3.016894 2.302884 21 H 4.397363 3.799719 5.429450 4.397348 3.799627 22 H 3.949633 4.944798 4.338860 3.404798 4.294984 23 H 3.404773 4.294966 3.572042 3.949662 4.944787 16 17 18 19 20 16 H 0.000000 17 O 4.560682 0.000000 18 O 3.923234 2.318103 0.000000 19 C 4.366086 1.440886 1.440890 0.000000 20 H 3.935971 2.081662 2.081663 1.099014 0.000000 21 H 5.429404 2.061048 2.061051 1.099642 1.857965 22 H 3.572145 5.166221 4.545570 5.475667 5.779514 23 H 4.338989 4.545517 5.166216 5.475635 5.779485 21 22 23 21 H 0.000000 22 H 6.373766 0.000000 23 H 6.373728 2.600337 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9724934 1.1555047 1.0646680 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2946634195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.106186376459 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003797039 -0.000327670 0.000573229 2 6 -0.024519230 -0.005007093 -0.012812421 3 6 -0.024505727 0.005002210 -0.012805409 4 6 -0.003795522 0.000328411 0.000573124 5 6 0.016805602 0.002996534 0.016657698 6 1 0.000300242 -0.001674098 0.000237140 7 6 0.016795717 -0.002993551 0.016651209 8 1 0.000299958 0.001674166 0.000236805 9 1 -0.001311713 0.000258248 -0.000649977 10 1 -0.001312520 -0.000258545 -0.000650318 11 6 -0.000297884 0.000078843 -0.003146435 12 1 0.000858017 -0.000146769 0.001459571 13 1 0.001418951 -0.000209694 -0.002212461 14 6 -0.000297411 -0.000079514 -0.003146352 15 1 0.000858323 0.000146820 0.001460474 16 1 0.001419801 0.000209598 -0.002213178 17 8 0.006139781 0.000865456 -0.001751877 18 8 0.006142154 -0.000864867 -0.001751521 19 6 0.005839554 0.000001055 -0.002233803 20 1 0.000232574 -0.000000022 -0.000152715 21 1 0.000538964 0.000000188 -0.000381810 22 1 0.001093660 0.000562173 0.003029689 23 1 0.001093749 -0.000561880 0.003029338 ------------------------------------------------------------------- Cartesian Forces: Max 0.024519230 RMS 0.006528527 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 = 0.000006684 at pt 19 Maximum DWI gradient std dev = 0.003134124 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25757 NET REACTION COORDINATE UP TO THIS POINT = 3.60763 # 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 2.048461 0.670522 -0.705240 2 6 0 0.862621 1.296131 0.000695 3 6 0 0.862582 -1.296121 0.000730 4 6 0 2.048440 -0.670570 -0.705227 5 6 0 -0.409833 0.779316 -0.816598 6 1 0 -0.459010 1.257624 -1.810270 7 6 0 -0.409830 -0.779323 -0.816576 8 1 0 -0.459006 -1.257649 -1.810242 9 1 0 0.899735 -2.401221 -0.006343 10 1 0 0.899802 2.401228 -0.006423 11 6 0 0.724619 -0.770448 1.450484 12 1 0 -0.230227 -1.156122 1.860641 13 1 0 1.521751 -1.167746 2.098727 14 6 0 0.724595 0.770510 1.450459 15 1 0 -0.230297 1.156167 1.860534 16 1 0 1.521660 1.167859 2.098752 17 8 0 -1.661589 -1.158700 -0.189388 18 8 0 -1.661599 1.158686 -0.189418 19 6 0 -2.312502 -0.000005 0.364797 20 1 0 -2.189897 0.000011 1.456984 21 1 0 -3.352772 -0.000014 0.007944 22 1 0 2.767753 1.304982 -1.199927 23 1 0 2.767710 -1.305066 -1.199897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515238 0.000000 3 C 2.402579 2.592252 0.000000 4 C 1.341092 2.402582 1.515238 0.000000 5 C 2.463218 1.598187 2.567976 2.856164 0.000000 6 H 2.802355 2.242272 3.398225 3.350575 1.103893 7 C 2.856159 2.567990 1.598156 2.463192 1.558639 8 H 3.350562 3.398232 2.242252 2.802322 2.266930 9 H 3.353153 3.697545 1.105747 2.191601 3.533737 10 H 2.191599 1.105745 3.697543 3.353153 2.236543 11 C 2.911373 2.528177 1.548274 2.531711 2.971264 12 H 3.887518 3.266077 2.161736 3.465799 3.308442 13 H 3.393949 3.302557 2.202857 2.895988 4.002648 14 C 2.531730 1.548271 2.528185 2.911401 2.535064 15 H 3.465802 2.161726 3.266033 3.887510 2.709480 16 H 2.896072 2.202869 3.302617 3.394056 3.518650 17 O 4.168528 3.526182 2.535048 3.777389 2.390855 18 O 3.777423 2.535098 3.526149 4.168528 1.450584 19 C 4.540108 3.448759 3.448713 4.540090 2.371325 20 H 4.805047 3.621956 3.621914 4.805032 2.990839 21 H 5.489222 4.410167 4.410119 5.489202 3.154063 22 H 1.079183 2.251911 3.440493 2.159848 3.243504 23 H 2.159851 3.440496 2.251910 1.079183 3.819469 6 7 8 9 10 6 H 0.000000 7 C 2.266935 0.000000 8 H 2.515272 1.103896 0.000000 9 H 4.299707 2.236514 2.531401 0.000000 10 H 2.531416 3.533750 4.299709 4.802449 0.000000 11 C 4.018279 2.535077 3.502951 2.193725 3.494680 12 H 4.399329 2.709562 3.679407 2.512511 4.173444 13 H 5.008602 3.518647 4.383096 2.517873 4.189994 14 C 3.502935 2.971254 4.018272 3.494685 2.193727 15 H 3.679321 3.308364 4.399251 4.173393 2.512534 16 H 4.383100 4.002663 5.008629 4.190053 2.517870 17 O 3.148344 1.450583 2.020684 2.852673 4.389451 18 O 2.020685 2.390843 3.148329 4.389406 2.852748 19 C 3.122175 2.371316 3.122164 4.027660 4.027731 20 H 3.905445 2.990832 3.905440 4.177686 4.177755 21 H 3.641621 3.154054 3.641610 4.883627 4.883702 22 H 3.284321 3.819466 4.165518 4.318573 2.472944 23 H 4.165532 3.243471 3.284276 2.472945 4.318573 11 12 13 14 15 11 C 0.000000 12 H 1.108470 0.000000 13 H 1.101583 1.768120 0.000000 14 C 1.540958 2.189029 2.193752 0.000000 15 H 2.189030 2.312289 2.920099 1.108472 0.000000 16 H 2.193755 2.920051 2.335605 1.101582 1.768117 17 O 2.921285 2.500284 3.920358 3.479199 3.407254 18 O 3.479206 3.407331 4.558686 2.921267 2.500187 19 C 3.316082 2.812476 4.367108 3.316069 2.812390 20 H 3.014640 2.310820 3.943580 3.014627 2.310753 21 H 4.393132 3.810427 5.431017 4.393117 3.810340 22 H 3.937827 4.940850 4.306742 3.388908 4.286825 23 H 3.388887 4.286806 3.528767 3.937858 4.940845 16 17 18 19 20 16 H 0.000000 17 O 4.558677 0.000000 18 O 3.920325 2.317386 0.000000 19 C 4.367070 1.439925 1.439928 0.000000 20 H 3.943525 2.081408 2.081410 1.099047 0.000000 21 H 5.430975 2.059513 2.059515 1.099775 1.857955 22 H 3.528858 5.168171 4.545514 5.473604 5.774116 23 H 4.306865 4.545464 5.168165 5.473574 5.774090 21 22 23 21 H 0.000000 22 H 6.373601 0.000000 23 H 6.373566 2.610048 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805667 1.1623132 1.0689717 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8275715202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= 0.000579 0.000000 0.000297 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.109837477548 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=9.25D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.60D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.60D-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 -0.003750611 -0.000064713 0.001553170 2 6 -0.015775863 -0.001952243 -0.007733848 3 6 -0.015765814 0.001948368 -0.007729131 4 6 -0.003748460 0.000065430 0.001553232 5 6 0.009016953 0.000846846 0.009939311 6 1 0.000280393 -0.001221836 0.000103002 7 6 0.009011233 -0.000845418 0.009935280 8 1 0.000280176 0.001221953 0.000102756 9 1 -0.001088530 0.000069779 -0.000513903 10 1 -0.001089264 -0.000070014 -0.000514179 11 6 0.000267423 -0.000049259 -0.002886429 12 1 0.000828234 -0.000167464 0.001171456 13 1 0.001203619 -0.000041988 -0.001832861 14 6 0.000267861 0.000048514 -0.002886631 15 1 0.000828598 0.000167531 0.001172237 16 1 0.001204379 0.000041892 -0.001833644 17 8 0.005396224 0.000351898 -0.001210009 18 8 0.005398580 -0.000350919 -0.001209365 19 6 0.005027725 0.000001125 -0.001751770 20 1 0.000247593 -0.000000009 -0.000126809 21 1 0.000468408 0.000000200 -0.000312295 22 1 0.000745447 0.000333052 0.002505362 23 1 0.000745696 -0.000332725 0.002505071 ------------------------------------------------------------------- Cartesian Forces: Max 0.015775863 RMS 0.004099732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006127 at pt 28 Maximum DWI gradient std dev = 0.005673231 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25722 NET REACTION COORDINATE UP TO THIS POINT = 3.86485 # 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 2.043668 0.670477 -0.702298 2 6 0 0.847048 1.295365 -0.006532 3 6 0 0.847020 -1.295359 -0.006493 4 6 0 2.043650 -0.670524 -0.702285 5 6 0 -0.402469 0.779551 -0.808029 6 1 0 -0.455638 1.243027 -1.810642 7 6 0 -0.402472 -0.779557 -0.808011 8 1 0 -0.455636 -1.243051 -1.810618 9 1 0 0.885014 -2.401480 -0.013003 10 1 0 0.885071 2.401484 -0.013087 11 6 0 0.725583 -0.770586 1.446971 12 1 0 -0.218541 -1.158970 1.876668 13 1 0 1.539487 -1.167352 2.075059 14 6 0 0.725560 0.770647 1.446945 15 1 0 -0.218605 1.159016 1.876572 16 1 0 1.539408 1.167463 2.075073 17 8 0 -1.656898 -1.158694 -0.190230 18 8 0 -1.656906 1.158682 -0.190260 19 6 0 -2.306633 -0.000003 0.362933 20 1 0 -2.185865 0.000011 1.455317 21 1 0 -3.346284 -0.000011 0.003924 22 1 0 2.778309 1.309325 -1.167126 23 1 0 2.778270 -1.309404 -1.167099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518708 0.000000 3 C 2.404293 2.590724 0.000000 4 C 1.341001 2.404297 1.518706 0.000000 5 C 2.450850 1.571546 2.551262 2.845593 0.000000 6 H 2.793344 2.225880 3.375689 3.337150 1.105835 7 C 2.845589 2.551269 1.571532 2.450832 1.559109 8 H 3.337137 3.375688 2.225874 2.793317 2.258081 9 H 3.354777 3.697046 1.106793 2.194027 3.522590 10 H 2.194025 1.106791 3.697045 3.354777 2.218188 11 C 2.904026 2.528948 1.550062 2.523215 2.959806 12 H 3.887870 3.271954 2.168021 3.465124 3.316518 13 H 3.368312 3.298101 2.197443 2.866123 3.984197 14 C 2.523231 1.550060 2.528956 2.904053 2.521396 15 H 3.465129 2.168014 3.271918 3.887867 2.717514 16 H 2.866193 2.197453 3.298153 3.368408 3.497662 17 O 4.159600 3.510826 2.514368 3.767568 2.389992 18 O 3.767596 2.514404 3.510803 4.159601 1.448790 19 C 4.528728 3.429313 3.429278 4.528714 2.367424 20 H 4.795183 3.607424 3.607390 4.795170 2.985116 21 H 5.477215 4.388866 4.388831 5.477199 3.151671 22 H 1.078837 2.253207 3.444027 2.162314 3.244528 23 H 2.162316 3.444032 2.253204 1.078836 3.822273 6 7 8 9 10 6 H 0.000000 7 C 2.258084 0.000000 8 H 2.486078 1.105836 0.000000 9 H 4.279169 2.218173 2.524028 0.000000 10 H 2.524030 3.522598 4.279164 4.802964 0.000000 11 C 4.007738 2.521415 3.497196 2.194711 3.495602 12 H 4.407047 2.717589 3.695857 2.516450 4.179230 13 H 4.988900 3.497668 4.368607 2.512252 4.186311 14 C 3.497177 2.959801 4.007733 3.495607 2.194713 15 H 3.695780 3.316453 4.406980 4.179187 2.516473 16 H 4.368604 3.984214 4.988925 4.186365 2.512245 17 O 3.136404 1.448787 2.018862 2.835004 4.378111 18 O 2.018861 2.389978 3.136389 4.378075 2.835065 19 C 3.113798 2.367413 3.113789 4.011861 4.011920 20 H 3.899393 2.985109 3.899388 4.165744 4.165805 21 H 3.632304 3.151660 3.632294 4.865309 4.865370 22 H 3.298017 3.822271 4.169784 4.322805 2.471632 23 H 4.169798 3.244503 3.297979 2.471636 4.322805 11 12 13 14 15 11 C 0.000000 12 H 1.107633 0.000000 13 H 1.101979 1.769206 0.000000 14 C 1.541234 2.190756 2.193820 0.000000 15 H 2.190756 2.317986 2.922716 1.107635 0.000000 16 H 2.193822 2.922676 2.334814 1.101978 1.769204 17 O 2.916723 2.518123 3.917715 3.475458 3.422300 18 O 3.475465 3.422367 4.556208 2.916703 2.518036 19 C 3.311083 2.827494 4.368834 3.311069 2.827417 20 H 3.011713 2.321882 3.952855 3.011701 2.321822 21 H 4.388197 3.825328 5.433511 4.388181 3.825249 22 H 3.920870 4.933383 4.263845 3.367094 4.274129 23 H 3.367078 4.274111 3.473666 3.920901 4.933385 16 17 18 19 20 16 H 0.000000 17 O 4.556202 0.000000 18 O 3.917682 2.317376 0.000000 19 C 4.368802 1.438996 1.438999 0.000000 20 H 3.952809 2.080921 2.080923 1.099039 0.000000 21 H 5.433474 2.057734 2.057735 1.099892 1.858256 22 H 3.473738 5.168801 4.544017 5.469191 5.764940 23 H 4.263957 4.543974 5.168796 5.469165 5.764917 21 22 23 21 H 0.000000 22 H 6.371527 0.000000 23 H 6.371496 2.618729 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882642 1.1700255 1.0735646 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3873085776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= 0.000777 0.000000 0.000348 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.112019169626 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 -0.002979238 0.000140091 0.002442124 2 6 -0.007494432 0.000608060 -0.003139560 3 6 -0.007489204 -0.000610145 -0.003137790 4 6 -0.002976947 -0.000139289 0.002442366 5 6 0.002292744 -0.000380917 0.003051519 6 1 0.000132185 -0.000653782 -0.000055445 7 6 0.002291688 0.000380362 0.003050587 8 1 0.000132135 0.000653784 -0.000055499 9 1 -0.000731634 -0.000083759 -0.000313173 10 1 -0.000732181 0.000083634 -0.000313317 11 6 0.001078990 -0.000200282 -0.002097059 12 1 0.000730488 -0.000130860 0.000758137 13 1 0.000827318 0.000121741 -0.001224260 14 6 0.001079663 0.000199529 -0.002097272 15 1 0.000730910 0.000130927 0.000758680 16 1 0.000827853 -0.000121909 -0.001224942 17 8 0.003724294 -0.000252264 -0.000498521 18 8 0.003726257 0.000253543 -0.000497656 19 6 0.003576720 0.000001039 -0.001014839 20 1 0.000239909 0.000000018 -0.000079831 21 1 0.000330530 0.000000173 -0.000181062 22 1 0.000340803 0.000034714 0.001713481 23 1 0.000341149 -0.000034409 0.001713332 ------------------------------------------------------------------- Cartesian Forces: Max 0.007494432 RMS 0.001942549 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 = 0.000004010 at pt 33 Maximum DWI gradient std dev = 0.012341449 at pt 37 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25549 NET REACTION COORDINATE UP TO THIS POINT = 4.12033 # 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 2.037201 0.670662 -0.694510 2 6 0 0.833759 1.298257 -0.011666 3 6 0 0.833741 -1.298255 -0.011625 4 6 0 2.037188 -0.670706 -0.694496 5 6 0 -0.400965 0.778801 -0.806521 6 1 0 -0.454636 1.231811 -1.815115 7 6 0 -0.400968 -0.778810 -0.806503 8 1 0 -0.454633 -1.231840 -1.815089 9 1 0 0.867653 -2.404881 -0.019864 10 1 0 0.867696 2.404882 -0.019950 11 6 0 0.729662 -0.771089 1.442543 12 1 0 -0.201018 -1.162667 1.895401 13 1 0 1.562692 -1.163807 2.049165 14 6 0 0.729641 0.771147 1.442518 15 1 0 -0.201072 1.162716 1.895320 16 1 0 1.562630 1.163913 2.049165 17 8 0 -1.651662 -1.159658 -0.190560 18 8 0 -1.651667 1.159649 -0.190587 19 6 0 -2.299377 -0.000001 0.361480 20 1 0 -2.178529 0.000012 1.453823 21 1 0 -3.338670 -0.000006 0.001257 22 1 0 2.788771 1.310527 -1.129542 23 1 0 2.788742 -1.310597 -1.129516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519350 0.000000 3 C 2.406508 2.596511 0.000000 4 C 1.341368 2.406514 1.519347 0.000000 5 C 2.443132 1.557617 2.543721 2.838699 0.000000 6 H 2.789246 2.217386 3.363588 3.329346 1.106960 7 C 2.838693 2.543722 1.557613 2.443120 1.557611 8 H 3.329331 3.363581 2.217386 2.789224 2.250059 9 H 3.358862 3.703302 1.107177 2.197795 3.516256 10 H 2.197792 1.107177 3.703302 3.358864 2.207337 11 C 2.890554 2.531354 1.550271 2.507317 2.956140 12 H 3.883086 3.280825 2.173904 3.458202 3.333116 13 H 3.334395 3.292435 2.190046 2.827715 3.972986 14 C 2.507329 1.550270 2.531361 2.890579 2.517241 15 H 3.458207 2.173900 3.280800 3.883089 2.736291 16 H 2.827767 2.190052 3.292477 3.334472 3.486970 17 O 4.148704 3.500095 2.495687 3.755082 2.387734 18 O 3.755101 2.495709 3.500081 4.148707 1.445224 19 C 4.513403 3.411927 3.411905 4.513394 2.361085 20 H 4.778858 3.592628 3.592604 4.778850 2.979161 21 H 5.462039 4.369762 4.369740 5.462029 3.144703 22 H 1.078674 2.252081 3.446393 2.163198 3.249845 23 H 2.163200 3.446399 2.252080 1.078674 3.826767 6 7 8 9 10 6 H 0.000000 7 C 2.250062 0.000000 8 H 2.463651 1.106960 0.000000 9 H 4.265783 2.207330 2.519385 0.000000 10 H 2.519380 3.516258 4.265774 4.809763 0.000000 11 C 4.003312 2.517259 3.496715 2.197033 3.499247 12 H 4.423322 2.736350 3.719791 2.520595 4.187854 13 H 4.974059 3.486979 4.359666 2.510821 4.183276 14 C 3.496698 2.956136 4.003307 3.499252 2.197034 15 H 3.719730 3.333066 4.423270 4.187821 2.520615 16 H 4.359659 3.973000 4.974077 4.183320 2.510811 17 O 3.129086 1.445222 2.019204 2.815434 4.368320 18 O 2.019203 2.387724 3.129075 4.368294 2.815477 19 C 3.107731 2.361077 3.107726 3.994866 3.994909 20 H 3.895522 2.979155 3.895519 4.151445 4.151493 21 H 3.624119 3.144695 3.624114 4.845310 4.845354 22 H 3.316005 3.826763 4.177711 4.327394 2.473729 23 H 4.177725 3.249828 3.315976 2.473736 4.327395 11 12 13 14 15 11 C 0.000000 12 H 1.106607 0.000000 13 H 1.102795 1.770401 0.000000 14 C 1.542236 2.193369 2.192269 0.000000 15 H 2.193369 2.325382 2.923566 1.106608 0.000000 16 H 2.192272 2.923537 2.327720 1.102795 1.770400 17 O 2.913540 2.540790 3.917711 3.473551 3.442169 18 O 3.473556 3.442220 4.554892 2.913519 2.540717 19 C 3.307318 2.847423 4.372448 3.307305 2.847360 20 H 3.008704 2.336100 3.963035 3.008693 2.336051 21 H 4.384427 3.845052 5.437988 4.384412 3.844986 22 H 3.897266 4.919940 4.210675 3.338628 4.255678 23 H 3.338618 4.255664 3.410097 3.897296 4.919949 16 17 18 19 20 16 H 0.000000 17 O 4.554890 0.000000 18 O 3.917680 2.319307 0.000000 19 C 4.372422 1.438432 1.438434 0.000000 20 H 3.963000 2.080005 2.080006 1.099008 0.000000 21 H 5.437958 2.056109 2.056109 1.099951 1.858999 22 H 3.410146 5.167296 4.541133 5.461673 5.750243 23 H 4.210768 4.541102 5.167295 5.461656 5.750228 21 22 23 21 H 0.000000 22 H 6.367240 0.000000 23 H 6.367219 2.621124 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929223 1.1775526 1.0774618 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8279620358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.113072357282 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001353736 0.000175029 0.002465141 2 6 -0.002630633 0.001047267 -0.000907101 3 6 -0.002628633 -0.001047935 -0.000906811 4 6 -0.001352228 -0.000174065 0.002465558 5 6 -0.000414260 -0.000181218 -0.000908806 6 1 -0.000031728 -0.000139871 -0.000114682 7 6 -0.000413686 0.000179862 -0.000908231 8 1 -0.000031668 0.000139694 -0.000114611 9 1 -0.000340108 -0.000082322 -0.000120180 10 1 -0.000340418 0.000082270 -0.000120195 11 6 0.001478905 -0.000222121 -0.000926079 12 1 0.000518687 -0.000021176 0.000306534 13 1 0.000350161 0.000134184 -0.000571883 14 6 0.001479901 0.000221484 -0.000926038 15 1 0.000519131 0.000021198 0.000306776 16 1 0.000350375 -0.000134443 -0.000572309 17 8 0.001388008 -0.000459427 0.000028918 18 8 0.001389254 0.000460523 0.000029650 19 6 0.001693571 0.000000700 -0.000131718 20 1 0.000184089 0.000000034 -0.000015032 21 1 0.000138757 0.000000097 0.000000556 22 1 0.000023008 -0.000148535 0.000820246 23 1 0.000023252 0.000148771 0.000820295 ------------------------------------------------------------------- Cartesian Forces: Max 0.002630633 RMS 0.000871562 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 = 0.000000697 at pt 31 Maximum DWI gradient std dev = 0.025694125 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25138 NET REACTION COORDINATE UP TO THIS POINT = 4.37172 # 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 2.033008 0.670902 -0.681939 2 6 0 0.823408 1.301782 -0.015797 3 6 0 0.823398 -1.301782 -0.015754 4 6 0 2.033001 -0.670940 -0.681921 5 6 0 -0.404000 0.778581 -0.813042 6 1 0 -0.458632 1.229426 -1.822614 7 6 0 -0.404001 -0.778598 -0.813021 8 1 0 -0.458626 -1.229467 -1.822582 9 1 0 0.851876 -2.408519 -0.025761 10 1 0 0.851902 2.408518 -0.025847 11 6 0 0.737231 -0.771689 1.438604 12 1 0 -0.181761 -1.164618 1.911367 13 1 0 1.585191 -1.160619 2.027762 14 6 0 0.737217 0.771743 1.438578 15 1 0 -0.181797 1.164671 1.911301 16 1 0 1.585151 1.160711 2.027747 17 8 0 -1.649083 -1.160855 -0.190753 18 8 0 -1.649083 1.160849 -0.190778 19 6 0 -2.292890 0.000003 0.362977 20 1 0 -2.166525 0.000014 1.454725 21 1 0 -3.333660 -0.000001 0.007023 22 1 0 2.797731 1.308804 -1.095917 23 1 0 2.797716 -1.308862 -1.095885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518185 0.000000 3 C 2.407996 2.603564 0.000000 4 C 1.341842 2.408001 1.518184 0.000000 5 C 2.442906 1.554307 2.543637 2.838535 0.000000 6 H 2.796669 2.216630 3.363831 3.334787 1.107014 7 C 2.838528 2.543635 1.554305 2.442899 1.557179 8 H 3.334773 3.363823 2.216629 2.796653 2.248202 9 H 3.362808 3.710424 1.107149 2.201087 3.514918 10 H 2.201086 1.107149 3.710424 3.362810 2.203103 11 C 2.873466 2.534165 1.550349 2.487127 2.962374 12 H 3.872927 3.287469 2.177832 3.445872 3.353777 13 H 3.301134 3.289356 2.185454 2.789749 3.973354 14 C 2.487134 1.550348 2.534170 2.873483 2.524326 15 H 3.445876 2.177830 3.287454 3.872932 2.760523 16 H 2.789782 2.185458 3.289382 3.301184 3.488958 17 O 4.141786 3.494052 2.482669 3.746866 2.387234 18 O 3.746876 2.482678 3.494044 4.141789 1.443458 19 C 4.500594 3.398443 3.398431 4.500591 2.357353 20 H 4.759359 3.577252 3.577236 4.759355 2.975807 21 H 5.452146 4.356187 4.356177 5.452142 3.140319 22 H 1.078471 2.250481 3.446724 2.162311 3.257643 23 H 2.162313 3.446730 2.250481 1.078471 3.832546 6 7 8 9 10 6 H 0.000000 7 C 2.248203 0.000000 8 H 2.458893 1.107014 0.000000 9 H 4.263890 2.203100 2.517171 0.000000 10 H 2.517167 3.514917 4.263881 4.817038 0.000000 11 C 4.008752 2.524337 3.503566 2.199256 3.503068 12 H 4.444177 2.760560 3.744761 2.523522 4.193871 13 H 4.971410 3.488964 4.359711 2.512362 4.182554 14 C 3.503556 2.962370 4.008747 3.503071 2.199256 15 H 3.744723 3.353744 4.444144 4.193851 2.523535 16 H 4.359707 3.973362 4.971419 4.182582 2.512354 17 O 3.129470 1.443457 2.021079 2.799766 4.361484 18 O 2.021079 2.387230 3.129470 4.361470 2.799787 19 C 3.106894 2.357349 3.106894 3.980158 3.980182 20 H 3.894778 2.975803 3.894777 4.135653 4.135684 21 H 3.622823 3.140316 3.622825 4.829156 4.829179 22 H 3.337408 3.832540 4.192222 4.330136 2.478038 23 H 4.192236 3.257635 3.337388 2.478044 4.330138 11 12 13 14 15 11 C 0.000000 12 H 1.105642 0.000000 13 H 1.103362 1.770786 0.000000 14 C 1.543432 2.194890 2.190940 0.000000 15 H 2.194891 2.329289 2.922804 1.105643 0.000000 16 H 2.190942 2.922786 2.321330 1.103362 1.770786 17 O 2.915605 2.563583 3.922032 3.476217 3.461160 18 O 3.476217 3.461191 4.557594 2.915585 2.563529 19 C 3.306678 2.865435 4.376992 3.306668 2.865392 20 H 3.004594 2.346099 3.968729 3.004587 2.346067 21 H 4.383729 3.862295 5.442932 4.383717 3.862250 22 H 3.872714 4.902953 4.162412 3.310260 4.235768 23 H 3.310255 4.235759 3.354007 3.872735 4.902962 16 17 18 19 20 16 H 0.000000 17 O 4.557596 0.000000 18 O 3.922005 2.321704 0.000000 19 C 4.376975 1.438296 1.438297 0.000000 20 H 3.968708 2.079173 2.079174 1.099036 0.000000 21 H 5.442911 2.055357 2.055358 1.099956 1.859582 22 H 3.354036 5.166498 4.540410 5.454884 5.732587 23 H 4.162473 4.540396 5.166499 5.454877 5.732579 21 22 23 21 H 0.000000 22 H 6.365799 0.000000 23 H 6.365791 2.617667 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944445 1.1819384 1.0791194 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0029270679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.113524563338 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 -0.000068366 0.000079673 0.001136166 2 6 -0.000747204 0.000187827 -0.000373188 3 6 -0.000746521 -0.000187981 -0.000373153 4 6 -0.000067832 -0.000078931 0.001136554 5 6 -0.000355943 -0.000022649 -0.000711211 6 1 -0.000043392 0.000001745 -0.000052071 7 6 -0.000355836 0.000021892 -0.000710880 8 1 -0.000043376 -0.000001857 -0.000052036 9 1 -0.000100021 -0.000001203 -0.000040264 10 1 -0.000100163 0.000001166 -0.000040240 11 6 0.000685023 -0.000096643 -0.000245519 12 1 0.000236374 0.000021265 0.000056457 13 1 0.000056764 0.000044290 -0.000201200 14 6 0.000685819 0.000096289 -0.000245456 15 1 0.000236729 -0.000021281 0.000056518 16 1 0.000056789 -0.000044497 -0.000201457 17 8 0.000011899 -0.000058146 -0.000135581 18 8 0.000012548 0.000058511 -0.000135419 19 6 0.000543619 0.000000304 0.000397144 20 1 0.000125433 0.000000019 0.000017266 21 1 0.000026606 0.000000040 0.000106221 22 1 -0.000024497 -0.000079915 0.000305621 23 1 -0.000024451 0.000080082 0.000305727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136554 RMS 0.000327098 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 = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038439468 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25377 NET REACTION COORDINATE UP TO THIS POINT = 4.62548 # 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 2.034266 0.670997 -0.670923 2 6 0 0.817474 1.302427 -0.019450 3 6 0 0.817471 -1.302428 -0.019407 4 6 0 2.034265 -0.671025 -0.670902 5 6 0 -0.407280 0.778461 -0.819226 6 1 0 -0.462279 1.230162 -1.828282 7 6 0 -0.407280 -0.778485 -0.819202 8 1 0 -0.462275 -1.230216 -1.828246 9 1 0 0.842866 -2.409211 -0.030890 10 1 0 0.842875 2.409209 -0.030971 11 6 0 0.741316 -0.771999 1.435698 12 1 0 -0.171006 -1.165809 1.918927 13 1 0 1.596650 -1.159584 2.015378 14 6 0 0.741315 0.772047 1.435672 15 1 0 -0.171012 1.165872 1.918883 16 1 0 1.596645 1.159654 2.015344 17 8 0 -1.652384 -1.159923 -0.196176 18 8 0 -1.652380 1.159918 -0.196203 19 6 0 -2.282871 0.000006 0.375139 20 1 0 -2.129728 0.000018 1.463781 21 1 0 -3.332008 0.000003 0.044221 22 1 0 2.807549 1.308304 -1.069230 23 1 0 2.807545 -1.308347 -1.069187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517796 0.000000 3 C 2.408210 2.604855 0.000000 4 C 1.342022 2.408211 1.517795 0.000000 5 C 2.448405 1.553771 2.543585 2.843263 0.000000 6 H 2.808004 2.216950 3.365086 3.344663 1.106912 7 C 2.843261 2.543584 1.553771 2.448404 1.556946 8 H 3.344657 3.365083 2.216949 2.807998 2.248539 9 H 3.364039 3.711742 1.107133 2.202348 3.513629 10 H 2.202347 1.107133 3.711742 3.364039 2.200811 11 C 2.862134 2.535054 1.550640 2.473797 2.967807 12 H 3.865800 3.290378 2.180112 3.437330 3.366525 13 H 3.280054 3.287726 2.183546 2.765194 3.975768 14 C 2.473799 1.550640 2.535054 2.862137 2.530588 15 H 3.437331 2.180112 3.290375 3.865801 2.775455 16 H 2.765200 2.183547 3.287731 3.280063 3.492250 17 O 4.143554 3.492076 2.480269 3.749101 2.386589 18 O 3.749101 2.480268 3.492072 4.143554 1.443586 19 C 4.492455 3.385874 3.385870 4.492454 2.355916 20 H 4.727158 3.547146 3.547138 4.727156 2.963936 21 H 5.455141 4.349548 4.349546 5.455141 3.147312 22 H 1.078320 2.249993 3.446514 2.162031 3.267776 23 H 2.162031 3.446515 2.249993 1.078320 3.840878 6 7 8 9 10 6 H 0.000000 7 C 2.248539 0.000000 8 H 2.460378 1.106912 0.000000 9 H 4.263691 2.200811 2.514739 0.000000 10 H 2.514738 3.513629 4.263687 4.818420 0.000000 11 C 4.013833 2.530591 3.508835 2.200376 3.504499 12 H 4.457252 2.775463 3.759028 2.525029 4.196523 13 H 4.972304 3.492252 4.360918 2.513358 4.182345 14 C 3.508833 2.967807 4.013832 3.504500 2.200376 15 H 3.759018 3.366520 4.457246 4.196519 2.525031 16 H 4.360918 3.975771 4.972305 4.182350 2.513357 17 O 3.129317 1.443586 2.021126 2.795409 4.358016 18 O 2.021127 2.386589 3.129322 4.358011 2.795411 19 C 3.111737 2.355916 3.111739 3.967293 3.967300 20 H 3.889899 2.963934 3.889899 4.107888 4.107901 21 H 3.640728 3.147312 3.640733 4.820739 4.820744 22 H 3.357684 3.840876 4.208555 4.331055 2.479903 23 H 4.208563 3.267774 3.357677 2.479904 4.331056 11 12 13 14 15 11 C 0.000000 12 H 1.104956 0.000000 13 H 1.103562 1.770296 0.000000 14 C 1.544046 2.195712 2.190629 0.000000 15 H 2.195712 2.331681 2.922616 1.104957 0.000000 16 H 2.190630 2.922613 2.319239 1.103562 1.770297 17 O 2.922892 2.582281 3.930292 3.482130 3.475235 18 O 3.482123 3.475234 4.563702 2.922881 2.582262 19 C 3.296435 2.863979 4.368720 3.296434 2.863972 20 H 2.973162 2.324415 3.941425 2.973164 2.324414 21 H 4.373118 3.855590 5.433395 4.373116 3.855581 22 H 3.856377 4.891023 4.131774 3.291114 4.221484 23 H 3.291113 4.221482 3.317068 3.856380 4.891024 16 17 18 19 20 16 H 0.000000 17 O 4.563709 0.000000 18 O 3.930280 2.319841 0.000000 19 C 4.368718 1.438523 1.438523 0.000000 20 H 3.941425 2.080571 2.080571 1.099360 0.000000 21 H 5.433391 2.055324 2.055324 1.100089 1.860276 22 H 3.317075 5.171592 4.546994 5.450708 5.701268 23 H 4.131785 4.546992 5.171592 5.450706 5.701264 21 22 23 21 H 0.000000 22 H 6.375389 0.000000 23 H 6.375387 2.616651 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962100 1.1828984 1.0794508 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0507161700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= 0.000869 0.000000 0.000796 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113645246039 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.35D-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 0.000037496 0.000035609 0.000074998 2 6 -0.000008939 -0.000009751 -0.000025410 3 6 -0.000008876 0.000009759 -0.000025512 4 6 0.000037538 -0.000035555 0.000075024 5 6 -0.000020148 0.000000922 -0.000068795 6 1 0.000001833 -0.000000043 -0.000005454 7 6 -0.000020167 -0.000000978 -0.000068768 8 1 0.000001824 0.000000038 -0.000005450 9 1 -0.000000240 0.000007614 -0.000000936 10 1 -0.000000255 -0.000007632 -0.000000920 11 6 -0.000041302 -0.000018287 0.000010734 12 1 0.000028557 0.000006672 -0.000010595 13 1 -0.000028450 0.000008541 -0.000017603 14 6 -0.000041126 0.000018327 0.000010835 15 1 0.000028738 -0.000006707 -0.000010631 16 1 -0.000028540 -0.000008619 -0.000017710 17 8 -0.000184903 0.000140490 -0.000151744 18 8 -0.000184938 -0.000140482 -0.000151894 19 6 0.000287297 0.000000018 0.000319902 20 1 0.000069893 0.000000001 -0.000162133 21 1 0.000181682 0.000000004 0.000129714 22 1 -0.000053464 -0.000035454 0.000051158 23 1 -0.000053509 0.000035512 0.000051190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319902 RMS 0.000082592 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 = 0.000000231 at pt 16 Maximum DWI gradient std dev = 0.136340466 at pt 54 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22600 NET REACTION COORDINATE UP TO THIS POINT = 4.85148 # 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 2.034250 0.671008 -0.667513 2 6 0 0.815596 1.302371 -0.019542 3 6 0 0.815593 -1.302372 -0.019501 4 6 0 2.034248 -0.671033 -0.667492 5 6 0 -0.407237 0.778719 -0.822447 6 1 0 -0.460245 1.230923 -1.831289 7 6 0 -0.407238 -0.778744 -0.822423 8 1 0 -0.460246 -1.230979 -1.831251 9 1 0 0.840960 -2.409159 -0.030944 10 1 0 0.840965 2.409157 -0.031021 11 6 0 0.737969 -0.772049 1.435623 12 1 0 -0.173570 -1.166782 1.919172 13 1 0 1.593431 -1.159217 2.015471 14 6 0 0.737970 0.772094 1.435599 15 1 0 -0.173567 1.166844 1.919135 16 1 0 1.593434 1.159278 2.015434 17 8 0 -1.655935 -1.157903 -0.204751 18 8 0 -1.655933 1.157899 -0.204784 19 6 0 -2.267162 0.000007 0.392003 20 1 0 -2.076168 0.000023 1.475019 21 1 0 -3.327049 0.000004 0.097287 22 1 0 2.808686 1.308314 -1.063180 23 1 0 2.808683 -1.308352 -1.063138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517762 0.000000 3 C 2.408168 2.604743 0.000000 4 C 1.342041 2.408168 1.517762 0.000000 5 C 2.448768 1.553765 2.543812 2.843702 0.000000 6 H 2.808983 2.217047 3.365698 3.345797 1.106824 7 C 2.843702 2.543812 1.553765 2.448767 1.557463 8 H 3.345796 3.365698 2.217047 2.808981 2.249307 9 H 3.364014 3.711633 1.107136 2.202320 3.513835 10 H 2.202320 1.107136 3.711633 3.364014 2.200611 11 C 2.861108 2.535104 1.550695 2.472577 2.969050 12 H 3.865602 3.291470 2.180661 3.436722 3.369874 13 H 3.277567 3.287205 2.183263 2.762414 3.976436 14 C 2.472577 1.550695 2.535104 2.861108 2.531860 15 H 3.436722 2.180661 3.291471 3.865602 2.778762 16 H 2.762414 2.183263 3.287205 3.277567 3.493004 17 O 4.144458 3.492236 2.482668 3.750817 2.385645 18 O 3.750817 2.482668 3.492235 4.144457 1.443789 19 C 4.480509 3.371782 3.371781 4.480508 2.353849 20 H 4.683609 3.506012 3.506010 4.683608 2.944494 21 H 5.456985 4.344113 4.344112 5.456985 3.158736 22 H 1.078176 2.249805 3.446355 2.161975 3.268116 23 H 2.161975 3.446355 2.249805 1.078176 3.841347 6 7 8 9 10 6 H 0.000000 7 C 2.249307 0.000000 8 H 2.461903 1.106824 0.000000 9 H 4.264337 2.200611 2.514428 0.000000 10 H 2.514427 3.513835 4.264336 4.818315 0.000000 11 C 4.015013 2.531860 3.509815 2.200353 3.504529 12 H 4.460620 2.778762 3.761911 2.525020 4.197603 13 H 4.972717 3.493004 4.361193 2.513242 4.181821 14 C 3.509814 2.969051 4.015013 3.504529 2.200353 15 H 3.761910 3.369875 4.460621 4.197603 2.525020 16 H 4.361193 3.976437 4.972717 4.181820 2.513242 17 O 3.127586 1.443789 2.020029 2.798273 4.357592 18 O 2.020029 2.385645 3.127587 4.357591 2.798274 19 C 3.118193 2.353848 3.118194 3.955172 3.955174 20 H 3.880463 2.944494 3.880463 4.072065 4.072069 21 H 3.667851 3.158736 3.667852 4.815891 4.815892 22 H 3.358853 3.841346 4.209971 4.330942 2.479745 23 H 4.209973 3.268115 3.358851 2.479745 4.330942 11 12 13 14 15 11 C 0.000000 12 H 1.104779 0.000000 13 H 1.103602 1.769640 0.000000 14 C 1.544144 2.196358 2.190440 0.000000 15 H 2.196358 2.333626 2.922691 1.104779 0.000000 16 H 2.190440 2.922691 2.318495 1.103602 1.769640 17 O 2.927539 2.590083 3.935450 3.485171 3.480339 18 O 3.485169 3.480335 4.566939 2.927537 2.590082 19 C 3.273534 2.841965 4.345529 3.273535 2.841967 20 H 2.918392 2.275650 3.886114 2.918394 2.275654 21 H 4.348744 3.824275 5.406880 4.348745 3.824277 22 H 3.854841 4.890232 4.128395 3.289269 4.219959 23 H 3.289269 4.219959 3.313143 3.854841 4.890233 16 17 18 19 20 16 H 0.000000 17 O 4.566941 0.000000 18 O 3.935449 2.315803 0.000000 19 C 4.345531 1.438913 1.438913 0.000000 20 H 3.886116 2.083030 2.083030 1.099728 0.000000 21 H 5.406881 2.055382 2.055383 1.100099 1.860873 22 H 3.313142 5.172231 4.548878 5.439987 5.658257 23 H 4.128394 4.548877 5.172230 5.439986 5.658256 21 22 23 21 H 0.000000 22 H 6.380094 0.000000 23 H 6.380094 2.616666 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947715 1.1846615 1.0819675 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1598743229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= 0.000548 0.000000 0.000829 Rot= 1.000000 0.000000 -0.000216 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113670893893 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001123 0.000001243 0.000009368 2 6 -0.000006851 -0.000000091 -0.000002005 3 6 -0.000006838 0.000000088 -0.000002012 4 6 -0.000001110 -0.000001237 0.000009385 5 6 -0.000029207 0.000007884 -0.000013334 6 1 0.000003539 -0.000003703 0.000000006 7 6 -0.000029193 -0.000007868 -0.000013321 8 1 0.000003534 0.000003700 0.000000003 9 1 -0.000000006 0.000000548 -0.000000001 10 1 -0.000000006 -0.000000548 -0.000000002 11 6 0.000005077 -0.000003583 0.000000289 12 1 -0.000005818 -0.000000150 0.000001661 13 1 -0.000000734 0.000000229 0.000000015 14 6 0.000005068 0.000003569 0.000000299 15 1 -0.000005818 0.000000145 0.000001661 16 1 -0.000000736 -0.000000231 0.000000017 17 8 -0.000132060 0.000210575 0.000148369 18 8 -0.000132084 -0.000210638 0.000148390 19 6 0.000006244 0.000000054 -0.000018356 20 1 -0.000034171 0.000000007 -0.000361881 21 1 0.000366513 0.000000007 0.000086650 22 1 -0.000002110 -0.000001220 0.000002400 23 1 -0.000002110 0.000001221 0.000002399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366513 RMS 0.000080277 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 = 0.000000660 at pt 37 Maximum DWI gradient std dev = 0.549119160 at pt 361 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25328 NET REACTION COORDINATE UP TO THIS POINT = 5.10476 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000244 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040839 0.708838 -0.680447 2 6 0 1.130386 1.358575 0.126988 3 6 0 1.130307 -1.358569 0.126999 4 6 0 2.040824 -0.708891 -0.680432 5 6 0 -0.622415 0.693247 -0.986849 6 1 0 -0.332418 1.423363 -1.718211 7 6 0 -0.622360 -0.693252 -0.986785 8 1 0 -0.332380 -1.423316 -1.718224 9 1 0 0.954667 -2.429548 0.028900 10 1 0 0.954721 2.429533 0.028779 11 6 0 0.722239 -0.770330 1.453096 12 1 0 -0.269353 -1.160819 1.757060 13 1 0 1.439209 -1.141379 2.216133 14 6 0 0.722213 0.770397 1.453071 15 1 0 -0.269441 1.160852 1.756888 16 1 0 1.439050 1.141515 2.216193 17 8 0 -1.677925 -1.165387 -0.178635 18 8 0 -1.677937 1.165376 -0.178663 19 6 0 -2.342744 -0.000008 0.379167 20 1 0 -2.199145 0.000010 1.467224 21 1 0 -3.384648 -0.000016 0.032255 22 1 0 2.629742 1.245566 -1.417546 23 1 0 2.629736 -1.245661 -1.417490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379505 0.000000 3 C 2.399001 2.717144 0.000000 4 C 1.417728 2.399008 1.379517 0.000000 5 C 2.680866 2.180735 2.919356 3.025346 0.000000 6 H 2.686978 2.355579 3.644655 3.354962 1.073340 7 C 3.025281 2.919350 2.180596 2.680791 1.386499 8 H 3.354881 3.644642 2.355524 2.686915 2.258068 9 H 3.395940 3.793465 1.089711 2.154890 3.642909 10 H 2.154866 1.089704 3.793441 3.395925 2.556080 11 C 2.911813 2.541139 1.507010 2.508861 3.146980 12 H 3.843701 3.311155 2.157603 3.388587 3.330352 13 H 3.489332 3.272563 2.122987 2.989828 4.227912 14 C 2.508877 1.507002 2.541162 2.911848 2.786967 15 H 3.388556 2.157587 3.311089 3.843668 2.805590 16 H 2.989964 2.123009 3.272686 3.489494 3.835369 17 O 4.194489 3.788193 2.831413 3.780116 2.285133 18 O 3.780146 2.831506 3.788134 4.194499 1.410743 19 C 4.565199 3.737910 3.737828 4.565187 2.303505 20 H 4.805454 3.837670 3.837602 4.805445 2.998188 21 H 5.517819 4.715960 4.715873 5.517805 3.024751 22 H 1.085449 2.155557 3.378674 2.170268 3.326722 23 H 2.170276 3.378685 2.155570 1.085447 3.810683 6 7 8 9 10 6 H 0.000000 7 C 2.258121 0.000000 8 H 2.846680 1.073353 0.000000 9 H 4.421981 2.556043 2.391952 0.000000 10 H 2.391878 3.642848 4.421889 4.859082 0.000000 11 C 3.997722 2.786917 3.405273 2.198946 3.510250 12 H 4.331222 2.805693 3.485753 2.468691 4.168446 13 H 5.019525 3.835305 4.324023 2.584211 4.215527 14 C 3.405238 3.146910 3.997706 3.510263 2.198955 15 H 3.485569 3.330164 4.331084 4.168376 2.468701 16 H 4.324012 4.227866 5.019558 4.215611 2.584250 17 O 3.298835 1.410757 2.060910 2.927749 4.460639 18 O 2.060870 2.285126 3.298802 4.460624 2.927800 19 C 3.235180 2.303505 3.235185 4.110751 4.110805 20 H 3.956969 2.998170 3.956987 4.232973 4.233035 21 H 3.795556 3.024774 3.795564 4.973158 4.973213 22 H 2.982684 3.810608 3.998438 4.290052 2.509847 23 H 3.998560 3.326678 2.982639 2.509878 4.290038 11 12 13 14 15 11 C 0.000000 12 H 1.108210 0.000000 13 H 1.110832 1.769268 0.000000 14 C 1.540727 2.192078 2.179732 0.000000 15 H 2.192073 2.321671 2.903560 1.108214 0.000000 16 H 2.179745 2.903478 2.282894 1.110828 1.769259 17 O 2.929062 2.393953 3.930905 3.488608 3.337883 18 O 3.488616 3.338010 4.557715 2.929041 2.393791 19 C 3.337789 2.746820 4.356643 3.337777 2.746688 20 H 3.021275 2.270600 3.886032 3.021262 2.270510 21 H 4.413467 3.745328 5.416791 4.413452 3.745195 22 H 3.992868 4.926821 4.507605 3.479210 4.299938 23 H 3.479188 4.299963 3.825107 3.992901 4.926785 16 17 18 19 20 16 H 0.000000 17 O 4.557690 0.000000 18 O 3.930841 2.330763 0.000000 19 C 4.356570 1.453009 1.453019 0.000000 20 H 3.885930 2.082948 2.082950 1.097492 0.000000 21 H 5.416709 2.077371 2.077375 1.098140 1.861331 22 H 3.825263 5.089557 4.483008 5.431874 5.761203 23 H 4.507771 4.482984 5.089581 5.431868 5.761194 21 22 23 21 H 0.000000 22 H 6.310807 0.000000 23 H 6.310801 2.491227 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8962311 1.0946215 1.0204782 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2025446724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= -0.006331 0.000000 -0.004123 Rot= 1.000000 0.000000 0.000283 0.000000 Ang= 0.03 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) = -0.643965382352E-02 A.U. after 18 cycles NFock= 17 Conv=0.79D-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=3.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.60D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 47 RMS=9.17D-08 Max=1.21D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000579409 0.002801257 0.001074576 2 6 0.010267060 0.003161340 0.005022085 3 6 0.010273992 -0.003158219 0.005026232 4 6 -0.000584374 -0.002804047 0.001078027 5 6 -0.009023616 -0.002900615 -0.007073359 6 1 0.000743369 0.000109228 0.000964362 7 6 -0.009029287 0.002897052 -0.007089832 8 1 0.000739260 -0.000111379 0.000969618 9 1 0.000151370 -0.000058097 0.000152554 10 1 0.000153690 0.000062395 0.000157021 11 6 -0.000097090 0.000041450 -0.000513428 12 1 -0.000033552 -0.000034146 -0.000281999 13 1 -0.000172440 0.000070117 0.000182627 14 6 -0.000100582 -0.000042610 -0.000516086 15 1 -0.000033057 0.000034916 -0.000280937 16 1 -0.000170759 -0.000070655 0.000181227 17 8 -0.000371424 -0.000286251 0.000620626 18 8 -0.000379308 0.000286119 0.000623609 19 6 -0.000791485 0.000001624 0.000481031 20 1 -0.000029270 0.000000230 0.000027726 21 1 -0.000051376 -0.000000212 0.000034106 22 1 -0.000440402 -0.000172016 -0.000419644 23 1 -0.000441312 0.000172518 -0.000420142 ------------------------------------------------------------------- Cartesian Forces: Max 0.010273992 RMS 0.002916749 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 = 0.000018452 at pt 20 Maximum DWI gradient std dev = 0.027567278 at pt 22 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 0.25765 # 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 2.039699 0.713461 -0.678514 2 6 0 1.146773 1.363251 0.134534 3 6 0 1.146702 -1.363240 0.134551 4 6 0 2.039680 -0.713513 -0.678497 5 6 0 -0.636625 0.687958 -0.997689 6 1 0 -0.318189 1.428988 -1.704597 7 6 0 -0.636584 -0.687966 -0.997644 8 1 0 -0.318181 -1.428988 -1.704583 9 1 0 0.958322 -2.431550 0.032141 10 1 0 0.958416 2.431559 0.032070 11 6 0 0.722181 -0.770276 1.452422 12 1 0 -0.270316 -1.161246 1.751802 13 1 0 1.435751 -1.140116 2.220135 14 6 0 0.722153 0.770340 1.452393 15 1 0 -0.270393 1.161288 1.751648 16 1 0 1.435617 1.140244 2.220172 17 8 0 -1.678507 -1.165757 -0.177885 18 8 0 -1.678525 1.165746 -0.177912 19 6 0 -2.343997 -0.000007 0.379897 20 1 0 -2.199763 0.000011 1.467785 21 1 0 -3.385814 -0.000019 0.032909 22 1 0 2.622311 1.242988 -1.425722 23 1 0 2.622287 -1.243081 -1.425678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371346 0.000000 3 C 2.402333 2.726491 0.000000 4 C 1.426974 2.402343 1.371350 0.000000 5 C 2.695410 2.217760 2.944425 3.037863 0.000000 6 H 2.669169 2.352198 3.650330 3.347049 1.072496 7 C 3.037818 2.944433 2.217650 2.695347 1.375924 8 H 3.347014 3.650348 2.352152 2.669131 2.254455 9 H 3.400809 3.800857 1.089615 2.150812 3.651813 10 H 2.150806 1.089614 3.800849 3.400811 2.577732 11 C 2.911738 2.543432 1.506190 2.505961 3.158456 12 H 3.841501 3.316140 2.159686 3.382735 3.333682 13 H 3.493231 3.271099 2.117308 2.991452 4.241579 14 C 2.505978 1.506187 2.543446 2.911768 2.802850 15 H 3.382715 2.159678 3.316082 3.841473 2.813720 16 H 2.991561 2.117321 3.271196 3.493364 3.854008 17 O 4.196087 3.804694 2.849284 3.778895 2.279003 18 O 3.778935 2.849375 3.804643 4.196098 1.409209 19 C 4.565749 3.755549 3.755473 4.565732 2.299164 20 H 4.805065 3.851661 3.851597 4.805051 2.999205 21 H 5.518276 4.734256 4.734174 5.518256 3.015540 22 H 1.085429 2.150830 3.377025 2.173868 3.333457 23 H 2.173872 3.377036 2.150838 1.085427 3.812165 6 7 8 9 10 6 H 0.000000 7 C 2.254474 0.000000 8 H 2.857976 1.072500 0.000000 9 H 4.421481 2.577647 2.377141 0.000000 10 H 2.377158 3.651818 4.421480 4.863109 0.000000 11 C 3.985712 2.802827 3.388648 2.198361 3.510691 12 H 4.319526 2.813823 3.467070 2.465858 4.168394 13 H 5.008006 3.853974 4.308495 2.585161 4.215725 14 C 3.388616 3.158403 3.985704 3.510697 2.198359 15 H 3.466926 3.333533 4.319414 4.168324 2.465868 16 H 4.308482 4.241546 5.008040 4.215804 2.585150 17 O 3.303637 1.409217 2.061694 2.932441 4.465212 18 O 2.061693 2.279002 3.303620 4.465156 2.932546 19 C 3.238988 2.299166 3.238977 4.115658 4.115753 20 H 3.955541 2.999197 3.955541 4.236397 4.236484 21 H 3.804118 3.015556 3.804104 4.978339 4.978444 22 H 2.959544 3.812116 3.982928 4.289109 2.511255 23 H 3.982982 3.333408 2.959511 2.511270 4.289111 11 12 13 14 15 11 C 0.000000 12 H 1.107942 0.000000 13 H 1.111462 1.769307 0.000000 14 C 1.540616 2.192183 2.179104 0.000000 15 H 2.192185 2.322534 2.902907 1.107945 0.000000 16 H 2.179110 2.902832 2.280361 1.111460 1.769301 17 O 2.928755 2.388873 3.930618 3.488474 3.334819 18 O 3.488489 3.334927 4.557010 2.928736 2.388735 19 C 3.338423 2.744221 4.355780 3.338406 2.744109 20 H 3.021810 2.269791 3.883669 3.021794 2.269716 21 H 4.414061 3.742909 5.415835 4.414044 3.742799 22 H 3.993424 4.923849 4.514353 3.481026 4.297684 23 H 3.481007 4.297700 3.835416 3.993453 4.923818 16 17 18 19 20 16 H 0.000000 17 O 4.556982 0.000000 18 O 3.930564 2.331503 0.000000 19 C 4.355716 1.453606 1.453611 0.000000 20 H 3.883581 2.083015 2.083014 1.097407 0.000000 21 H 5.415765 2.078046 2.078050 1.098082 1.861608 22 H 3.835537 5.084897 4.478859 5.428582 5.759320 23 H 4.514493 4.478817 5.084914 5.428564 5.759303 21 22 23 21 H 0.000000 22 H 6.306364 0.000000 23 H 6.306343 2.486070 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8911027 1.0907027 1.0171228 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9629177932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= 0.000119 0.000000 0.000184 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) = -0.888542433222E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.69D-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 -0.000607731 0.003794501 0.001495861 2 6 0.015969361 0.005028887 0.008033128 3 6 0.015973311 -0.005028841 0.008036781 4 6 -0.000609026 -0.003793106 0.001495227 5 6 -0.014171557 -0.004021230 -0.011226811 6 1 0.001040553 0.000272312 0.001236112 7 6 -0.014179125 0.004019634 -0.011234464 8 1 0.001040249 -0.000272959 0.001236494 9 1 0.000411704 -0.000190344 0.000338346 10 1 0.000412640 0.000190931 0.000339098 11 6 0.000122713 0.000017063 -0.000603279 12 1 -0.000076408 -0.000038489 -0.000502624 13 1 -0.000337167 0.000125811 0.000385809 14 6 0.000123283 -0.000017515 -0.000605019 15 1 -0.000076006 0.000038680 -0.000502087 16 1 -0.000336401 -0.000126149 0.000385068 17 8 -0.000949864 -0.000487186 0.001053417 18 8 -0.000952304 0.000487602 0.001052898 19 6 -0.001363527 0.000000356 0.000799171 20 1 -0.000061202 -0.000000020 0.000048571 21 1 -0.000100988 -0.000000082 0.000057980 22 1 -0.000635919 -0.000238661 -0.000659625 23 1 -0.000636586 0.000238804 -0.000660051 ------------------------------------------------------------------- Cartesian Forces: Max 0.015973311 RMS 0.004547642 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 = 0.000016909 at pt 45 Maximum DWI gradient std dev = 0.018608197 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.51526 # 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 2.039137 0.717200 -0.677005 2 6 0 1.162957 1.368287 0.142629 3 6 0 1.162890 -1.368276 0.142649 4 6 0 2.039116 -0.717251 -0.676989 5 6 0 -0.651012 0.683853 -1.009024 6 1 0 -0.305983 1.433920 -1.692405 7 6 0 -0.650977 -0.683862 -1.008985 8 1 0 -0.305977 -1.433926 -1.692389 9 1 0 0.964463 -2.434338 0.036818 10 1 0 0.964564 2.434350 0.036752 11 6 0 0.722446 -0.770276 1.451933 12 1 0 -0.271476 -1.161592 1.745449 13 1 0 1.431347 -1.138586 2.225483 14 6 0 0.722419 0.770340 1.451902 15 1 0 -0.271549 1.161635 1.745299 16 1 0 1.431220 1.138711 2.225513 17 8 0 -1.679378 -1.166137 -0.177060 18 8 0 -1.679397 1.166126 -0.177087 19 6 0 -2.345429 -0.000007 0.380715 20 1 0 -2.200585 0.000011 1.468427 21 1 0 -3.387170 -0.000020 0.033643 22 1 0 2.615135 1.240443 -1.433762 23 1 0 2.615106 -1.240534 -1.433723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365066 0.000000 3 C 2.406003 2.736563 0.000000 4 C 1.434450 2.406012 1.365069 0.000000 5 C 2.710765 2.255047 2.971165 3.051250 0.000000 6 H 2.654113 2.351476 3.657500 3.340373 1.071753 7 C 3.051213 2.971176 2.254949 2.710708 1.367716 8 H 3.340345 3.657520 2.351434 2.654076 2.251893 9 H 3.405386 3.809272 1.089524 2.147740 3.664240 10 H 2.147734 1.089523 3.809267 3.405389 2.601533 11 C 2.911809 2.545934 1.505264 2.503745 3.171306 12 H 3.838889 3.320681 2.160808 3.377052 3.337190 13 H 3.498254 3.270280 2.112587 2.995204 4.256705 14 C 2.503760 1.505261 2.545945 2.911837 2.819566 15 H 3.377032 2.160802 3.320625 3.838862 2.821092 16 H 2.995304 2.112600 3.270368 3.498378 3.873605 17 O 4.198125 3.821567 2.867327 3.778707 2.274239 18 O 3.778750 2.867415 3.821521 4.198137 1.407936 19 C 4.567009 3.773286 3.773213 4.566991 2.295667 20 H 4.805463 3.865661 3.865599 4.805448 3.001096 21 H 5.519442 4.752663 4.752584 5.519420 3.006892 22 H 1.085467 2.147131 3.376315 2.176480 3.340346 23 H 2.176484 3.376325 2.147137 1.085466 3.814598 6 7 8 9 10 6 H 0.000000 7 C 2.251907 0.000000 8 H 2.867845 1.071756 0.000000 9 H 4.423535 2.601445 2.367487 0.000000 10 H 2.367517 3.664259 4.423547 4.868688 0.000000 11 C 3.975299 2.819552 3.374143 2.197777 3.511550 12 H 4.307750 2.821197 3.448780 2.463097 4.168722 13 H 4.998595 3.873581 4.295956 2.585964 4.215958 14 C 3.374110 3.171260 3.975293 3.511554 2.197775 15 H 3.448642 3.337051 4.307647 4.168652 2.463110 16 H 4.295941 4.256677 4.998627 4.216033 2.585947 17 O 3.307987 1.407941 2.062562 2.940063 4.472098 18 O 2.062563 2.274239 3.307974 4.472035 2.940179 19 C 3.242423 2.295669 3.242414 4.123059 4.123161 20 H 3.954297 3.001089 3.954297 4.241825 4.241918 21 H 3.811710 3.006904 3.811696 4.986244 4.986358 22 H 2.938922 3.814561 3.968883 4.288512 2.512411 23 H 3.968927 3.340297 2.938883 2.512425 4.288515 11 12 13 14 15 11 C 0.000000 12 H 1.107773 0.000000 13 H 1.112013 1.769342 0.000000 14 C 1.540616 2.192341 2.178303 0.000000 15 H 2.192343 2.323227 2.901973 1.107775 0.000000 16 H 2.178306 2.901901 2.277297 1.112011 1.769337 17 O 2.929007 2.382908 3.930596 3.488853 3.331062 18 O 3.488870 3.331165 4.556399 2.928989 2.382777 19 C 3.339563 2.740996 4.354718 3.339546 2.740890 20 H 3.022867 2.268815 3.880781 3.022852 2.268746 21 H 4.415177 3.739931 5.414666 4.415161 3.739827 22 H 3.994057 4.920333 4.522301 3.482876 4.294832 23 H 3.482860 4.294848 3.847268 3.994084 4.920302 16 17 18 19 20 16 H 0.000000 17 O 4.556370 0.000000 18 O 3.930545 2.332263 0.000000 19 C 4.354656 1.454165 1.454169 0.000000 20 H 3.880699 2.083071 2.083069 1.097313 0.000000 21 H 5.414600 2.078649 2.078651 1.098037 1.861878 22 H 3.847376 5.080725 4.475239 5.425702 5.757823 23 H 4.522433 4.475191 5.080739 5.425680 5.757803 21 22 23 21 H 0.000000 22 H 6.302356 0.000000 23 H 6.302330 2.480977 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852091 1.0863067 1.0134141 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6731852233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.120651779664E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.63D-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=6.49D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.62D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176110 0.003601554 0.001364669 2 6 0.018431359 0.006098408 0.009779385 3 6 0.018435458 -0.006098827 0.009782651 4 6 -0.000177454 -0.003600341 0.001364137 5 6 -0.016632800 -0.003580168 -0.013488847 6 1 0.000993583 0.000299947 0.001202223 7 6 -0.016639566 0.003579261 -0.013495298 8 1 0.000993494 -0.000300347 0.001202346 9 1 0.000745630 -0.000312372 0.000543042 10 1 0.000746151 0.000312634 0.000543437 11 6 0.000541243 -0.000043917 -0.000436512 12 1 -0.000110917 -0.000029150 -0.000687838 13 1 -0.000490637 0.000167880 0.000583758 14 6 0.000542312 0.000043495 -0.000437937 15 1 -0.000110499 0.000029317 -0.000687438 16 1 -0.000489996 -0.000168009 0.000583127 17 8 -0.001593425 -0.000574404 0.001313632 18 8 -0.001595181 0.000574576 0.001313094 19 6 -0.001788917 0.000000383 0.001012343 20 1 -0.000091605 -0.000000029 0.000064621 21 1 -0.000140230 -0.000000040 0.000076660 22 1 -0.000695684 -0.000259595 -0.000747415 23 1 -0.000696209 0.000259744 -0.000747840 ------------------------------------------------------------------- Cartesian Forces: Max 0.018435458 RMS 0.005307957 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 = 0.000011132 at pt 45 Maximum DWI gradient std dev = 0.010319222 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 0.77288 # 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 2.039073 0.720151 -0.675866 2 6 0 1.178935 1.373529 0.151117 3 6 0 1.178871 -1.373518 0.151140 4 6 0 2.039051 -0.720201 -0.675850 5 6 0 -0.665470 0.680822 -1.020738 6 1 0 -0.296385 1.438058 -1.682235 7 6 0 -0.665440 -0.680832 -1.020705 8 1 0 -0.296379 -1.438068 -1.682219 9 1 0 0.973492 -2.437940 0.043107 10 1 0 0.973598 2.437954 0.043045 11 6 0 0.723075 -0.770329 1.451682 12 1 0 -0.272831 -1.161787 1.737961 13 1 0 1.425915 -1.136877 2.232219 14 6 0 0.723049 0.770393 1.451651 15 1 0 -0.272899 1.161832 1.737815 16 1 0 1.425794 1.137001 2.232243 17 8 0 -1.680572 -1.166509 -0.176194 18 8 0 -1.680592 1.166498 -0.176221 19 6 0 -2.347049 -0.000006 0.381609 20 1 0 -2.201616 0.000010 1.469143 21 1 0 -3.388751 -0.000020 0.034494 22 1 0 2.608376 1.238011 -1.441463 23 1 0 2.608342 -1.238101 -1.441428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360383 0.000000 3 C 2.409842 2.747047 0.000000 4 C 1.440353 2.409851 1.360385 0.000000 5 C 2.726727 2.292361 2.999201 3.065330 0.000000 6 H 2.642449 2.354127 3.666416 3.335440 1.071078 7 C 3.065300 2.999214 2.292274 2.726674 1.361653 8 H 3.335415 3.666436 2.354089 2.642413 2.250217 9 H 3.409681 3.818530 1.089424 2.145447 3.680304 10 H 2.145441 1.089424 3.818526 3.409684 2.627868 11 C 2.912017 2.548609 1.504326 2.502139 3.185397 12 H 3.835773 3.324684 2.161081 3.371392 3.340628 13 H 3.504494 3.270187 2.109009 3.001070 4.273132 14 C 2.502153 1.504325 2.548619 2.912043 2.837025 15 H 3.371372 2.161076 3.324632 3.835745 2.827561 16 H 3.001162 2.109021 3.270270 3.504610 3.894018 17 O 4.200585 3.838711 2.885553 3.779477 2.270752 18 O 3.779521 2.885638 3.838669 4.200596 1.406969 19 C 4.568911 3.791080 3.791011 4.568892 2.292992 20 H 4.806569 3.879674 3.879614 4.806554 3.003790 21 H 5.521281 4.771163 4.771088 5.521258 2.998887 22 H 1.085552 2.144290 3.376382 2.178277 3.347467 23 H 2.178280 3.376391 2.144294 1.085551 3.817995 6 7 8 9 10 6 H 0.000000 7 C 2.250226 0.000000 8 H 2.876126 1.071081 0.000000 9 H 4.428629 2.627779 2.364121 0.000000 10 H 2.364157 3.680331 4.428648 4.875894 0.000000 11 C 3.967078 2.837020 3.362513 2.197207 3.512848 12 H 4.296219 2.827667 3.431402 2.460572 4.169468 13 H 4.991950 3.894003 4.287171 2.586438 4.216218 14 C 3.362479 3.185356 3.967073 3.512850 2.197204 15 H 3.431267 3.340498 4.296122 4.169398 2.460587 16 H 4.287153 4.273108 4.991981 4.216289 2.586416 17 O 3.311782 1.406973 2.063455 2.951048 4.481610 18 O 2.063456 2.270751 3.311772 4.481544 2.951169 19 C 3.245413 2.292993 3.245405 4.133291 4.133397 20 H 3.953362 3.003785 3.953363 4.249528 4.249624 21 H 3.818109 2.998895 3.818095 4.997269 4.997387 22 H 2.921580 3.817966 3.956888 4.288287 2.513191 23 H 3.956925 3.347418 2.921536 2.513204 4.288290 11 12 13 14 15 11 C 0.000000 12 H 1.107710 0.000000 13 H 1.112466 1.769364 0.000000 14 C 1.540722 2.192503 2.177381 0.000000 15 H 2.192506 2.323619 2.900771 1.107712 0.000000 16 H 2.177384 2.900701 2.273878 1.112465 1.769360 17 O 2.929924 2.376078 3.930851 3.489822 3.326581 18 O 3.489840 3.326680 4.555931 2.929907 2.375954 19 C 3.341274 2.737116 4.353446 3.341258 2.737017 20 H 3.024490 2.267652 3.877342 3.024476 2.267589 21 H 4.416889 3.736370 5.413267 4.416873 3.736273 22 H 3.994756 4.916210 4.531473 3.484714 4.291312 23 H 3.484699 4.291328 3.860578 3.994782 4.916179 16 17 18 19 20 16 H 0.000000 17 O 4.555901 0.000000 18 O 3.930802 2.333006 0.000000 19 C 4.353387 1.454670 1.454672 0.000000 20 H 3.877263 2.083119 2.083119 1.097215 0.000000 21 H 5.413203 2.079174 2.079176 1.098013 1.862125 22 H 3.860676 5.077174 4.472270 5.423331 5.756760 23 H 4.531599 4.472217 5.077184 5.423306 5.756738 21 22 23 21 H 0.000000 22 H 6.298945 0.000000 23 H 6.298914 2.476112 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786572 1.0814501 1.0093877 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3354541237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.155457971414E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.81D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277557 0.002985704 0.001090724 2 6 0.019084742 0.006443684 0.010520225 3 6 0.019088561 -0.006444400 0.010523219 4 6 0.000276387 -0.002984598 0.001090182 5 6 -0.017424593 -0.002738839 -0.014419232 6 1 0.000772164 0.000268541 0.001000037 7 6 -0.017430377 0.002738212 -0.014424736 8 1 0.000772149 -0.000268755 0.001000079 9 1 0.001075414 -0.000410454 0.000728608 10 1 0.001075673 0.000410594 0.000728797 11 6 0.001005543 -0.000106463 -0.000140789 12 1 -0.000131888 -0.000010381 -0.000827895 13 1 -0.000617336 0.000186117 0.000740221 14 6 0.001006745 0.000106135 -0.000142059 15 1 -0.000131486 0.000010530 -0.000827568 16 1 -0.000616780 -0.000186207 0.000739658 17 8 -0.002179280 -0.000566762 0.001399497 18 8 -0.002180574 0.000566883 0.001399055 19 6 -0.002083897 0.000000345 0.001133824 20 1 -0.000115623 -0.000000030 0.000074964 21 1 -0.000170974 -0.000000012 0.000094155 22 1 -0.000675836 -0.000252645 -0.000740295 23 1 -0.000676289 0.000252801 -0.000740669 ------------------------------------------------------------------- Cartesian Forces: Max 0.019088561 RMS 0.005551073 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 = 0.000006714 at pt 34 Maximum DWI gradient std dev = 0.007204041 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.03052 # 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 2.039382 0.722457 -0.675008 2 6 0 1.194730 1.378782 0.159827 3 6 0 1.194669 -1.378772 0.159852 4 6 0 2.039359 -0.722507 -0.674993 5 6 0 -0.679918 0.678623 -1.032684 6 1 0 -0.289599 1.441415 -1.674354 7 6 0 -0.679892 -0.678634 -1.032654 8 1 0 -0.289592 -1.441427 -1.674338 9 1 0 0.985459 -2.442264 0.050987 10 1 0 0.985566 2.442279 0.050926 11 6 0 0.724072 -0.770426 1.451695 12 1 0 -0.274327 -1.161791 1.729408 13 1 0 1.419501 -1.135138 2.240180 14 6 0 0.724047 0.770490 1.451663 15 1 0 -0.274391 1.161837 1.729265 16 1 0 1.419384 1.135261 2.240198 17 8 0 -1.682080 -1.166846 -0.175334 18 8 0 -1.682101 1.166835 -0.175362 19 6 0 -2.348849 -0.000006 0.382564 20 1 0 -2.202828 0.000010 1.469921 21 1 0 -3.390568 -0.000020 0.035504 22 1 0 2.602127 1.235737 -1.448667 23 1 0 2.602089 -1.235825 -1.448635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356889 0.000000 3 C 2.413648 2.757555 0.000000 4 C 1.444964 2.413656 1.356890 0.000000 5 C 2.743072 2.329508 3.028051 3.079865 0.000000 6 H 2.634339 2.360376 3.677067 3.332465 1.070486 7 C 3.079841 3.028066 2.329431 2.743023 1.357257 8 H 3.332443 3.677085 2.360341 2.634302 2.249152 9 H 3.413690 3.828320 1.089327 2.143669 3.699696 10 H 2.143664 1.089327 3.828318 3.413694 2.656788 11 C 2.912320 2.551380 1.503464 2.501015 3.200479 12 H 3.832082 3.328097 2.160680 3.365599 3.343767 13 H 3.511871 3.270808 2.106578 3.008774 4.290562 14 C 2.501028 1.503463 2.551389 2.912344 2.855089 15 H 3.365580 2.160676 3.328046 3.832055 2.833074 16 H 3.008859 2.106589 3.270887 3.511981 3.915015 17 O 4.203382 3.855981 2.903954 3.781032 2.268289 18 O 3.781078 2.904037 3.855942 4.203392 1.406315 19 C 4.571322 3.808888 3.808821 4.571302 2.291025 20 H 4.808222 3.893683 3.893624 4.808205 3.007125 21 H 5.523690 4.789730 4.789658 5.523667 2.991523 22 H 1.085673 2.142073 3.376970 2.179449 3.354882 23 H 2.179452 3.376978 2.142077 1.085672 3.822263 6 7 8 9 10 6 H 0.000000 7 C 2.249159 0.000000 8 H 2.882842 1.070488 0.000000 9 H 4.436838 2.656701 2.367314 0.000000 10 H 2.367354 3.699729 4.436860 4.884542 0.000000 11 C 3.961307 2.855089 3.354078 2.196667 3.514542 12 H 4.285150 2.833181 3.415248 2.458408 4.170605 13 H 4.988309 3.915008 4.282319 2.586413 4.216520 14 C 3.354042 3.200443 3.961303 3.514543 2.196664 15 H 3.415116 3.343645 4.285058 4.170537 2.458423 16 H 4.282298 4.290541 4.988338 4.216589 2.586389 17 O 3.314979 1.406317 2.064323 2.965413 4.493696 18 O 2.064324 2.268287 3.314972 4.493629 2.965537 19 C 3.247941 2.291025 3.247934 4.146344 4.146452 20 H 3.952792 3.007120 3.952793 4.259489 4.259587 21 H 3.823266 2.991528 3.823253 5.011427 5.011547 22 H 2.907802 3.822241 3.947172 4.288387 2.513522 23 H 3.947204 3.354833 2.907754 2.513534 4.288389 11 12 13 14 15 11 C 0.000000 12 H 1.107741 0.000000 13 H 1.112809 1.769364 0.000000 14 C 1.540916 2.192624 2.176427 0.000000 15 H 2.192627 2.323627 2.899379 1.107743 0.000000 16 H 2.176429 2.899313 2.270400 1.112808 1.769360 17 O 2.931542 2.368509 3.931350 3.491394 3.321422 18 O 3.491412 3.321517 4.555640 2.931526 2.368391 19 C 3.343566 2.732650 4.351979 3.343550 2.732555 20 H 3.026656 2.266326 3.873387 3.026643 2.266268 21 H 4.419206 3.732289 5.411640 4.419191 3.732197 22 H 3.995482 4.911444 4.541722 3.486481 4.287081 23 H 3.486468 4.287098 3.875050 3.995506 4.911412 16 17 18 19 20 16 H 0.000000 17 O 4.555609 0.000000 18 O 3.931302 2.333681 0.000000 19 C 4.351922 1.455110 1.455113 0.000000 20 H 3.873312 2.083169 2.083169 1.097118 0.000000 21 H 5.411578 2.079632 2.079634 1.098011 1.862331 22 H 3.875139 5.074269 4.469973 5.421497 5.756107 23 H 4.541843 4.469917 5.074276 5.421469 5.756083 21 22 23 21 H 0.000000 22 H 6.296209 0.000000 23 H 6.296175 2.471562 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716556 1.0761956 1.0051145 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9584724821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.190815154333E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.54D-04 Max=6.02D-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=5.12D-06 Max=7.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.47D-08 Max=3.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.10D-09 Max=5.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000617322 0.002322651 0.000824939 2 6 0.018770723 0.006273790 0.010585062 3 6 0.018774152 -0.006274580 0.010587733 4 6 0.000616306 -0.002321659 0.000824456 5 6 -0.017255735 -0.001949743 -0.014469902 6 1 0.000489512 0.000214796 0.000732148 7 6 -0.017260543 0.001949255 -0.014474561 8 1 0.000489519 -0.000214919 0.000732154 9 1 0.001358826 -0.000475362 0.000878624 10 1 0.001358919 0.000475427 0.000878701 11 6 0.001434341 -0.000152346 0.000189806 12 1 -0.000138779 0.000012451 -0.000922782 13 1 -0.000709903 0.000180685 0.000842412 14 6 0.001435553 0.000152067 0.000188645 15 1 -0.000138396 -0.000012317 -0.000922500 16 1 -0.000709411 -0.000180750 0.000841897 17 8 -0.002652825 -0.000486731 0.001333800 18 8 -0.002653788 0.000486863 0.001333511 19 6 -0.002274386 0.000000294 0.001184391 20 1 -0.000130861 -0.000000027 0.000080077 21 1 -0.000194366 0.000000004 0.000111277 22 1 -0.000612894 -0.000230356 -0.000679783 23 1 -0.000613286 0.000230505 -0.000680107 ------------------------------------------------------------------- Cartesian Forces: Max 0.018774152 RMS 0.005497183 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 = 0.000004026 at pt 34 Maximum DWI gradient std dev = 0.005230018 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.28817 # 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 2.039957 0.724253 -0.674361 2 6 0 1.210370 1.383889 0.168632 3 6 0 1.210312 -1.383880 0.168659 4 6 0 2.039933 -0.724301 -0.674346 5 6 0 -0.694307 0.677038 -1.044721 6 1 0 -0.285624 1.444047 -1.668843 7 6 0 -0.694286 -0.677048 -1.044695 8 1 0 -0.285618 -1.444060 -1.668827 9 1 0 1.000260 -2.447174 0.060377 10 1 0 1.000367 2.447190 0.060316 11 6 0 0.725431 -0.770554 1.451979 12 1 0 -0.275895 -1.161580 1.719896 13 1 0 1.412204 -1.133516 2.249136 14 6 0 0.725407 0.770617 1.451945 15 1 0 -0.275955 1.161628 1.719755 16 1 0 1.412092 1.133639 2.249149 17 8 0 -1.683888 -1.167124 -0.174534 18 8 0 -1.683909 1.167113 -0.174562 19 6 0 -2.350822 -0.000006 0.383564 20 1 0 -2.204178 0.000010 1.470742 21 1 0 -3.392628 -0.000020 0.036710 22 1 0 2.596462 1.233653 -1.455266 23 1 0 2.596420 -1.233740 -1.455237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354241 0.000000 3 C 2.417274 2.767769 0.000000 4 C 1.448554 2.417282 1.354242 0.000000 5 C 2.759637 2.366360 3.057326 3.094673 0.000000 6 H 2.629720 2.370218 3.689364 3.331513 1.069979 7 C 3.094653 3.057342 2.366291 2.759591 1.354086 8 H 3.331492 3.689381 2.370186 2.629683 2.248464 9 H 3.417420 3.838348 1.089240 2.142202 3.722029 10 H 2.142197 1.089240 3.838347 3.417423 2.688209 11 C 2.912687 2.554167 1.502726 2.500262 3.216315 12 H 3.827793 3.330888 2.159760 3.359563 3.346444 13 H 3.520257 3.272089 2.105190 3.017987 4.308711 14 C 2.500273 1.502726 2.554175 2.912709 2.873619 15 H 3.359544 2.159756 3.330840 3.827765 2.837635 16 H 3.018066 2.105201 3.272163 3.520362 3.936367 17 O 4.206442 3.873262 2.922526 3.783219 2.266589 18 O 3.783266 2.922606 3.873226 4.206451 1.405938 19 C 4.574133 3.826676 3.826612 4.574112 2.289634 20 H 4.810267 3.907653 3.907596 4.810250 3.010918 21 H 5.526587 4.808346 4.808277 5.526563 2.984766 22 H 1.085817 2.140295 3.377872 2.180171 3.362667 23 H 2.180173 3.377879 2.140299 1.085816 3.827334 6 7 8 9 10 6 H 0.000000 7 C 2.248469 0.000000 8 H 2.888108 1.069980 0.000000 9 H 4.448068 2.688125 2.376944 0.000000 10 H 2.376986 3.722065 4.448092 4.894365 0.000000 11 C 3.958057 2.873624 3.348919 2.196166 3.516559 12 H 4.274686 2.837743 3.400490 2.456690 4.172083 13 H 4.987686 3.936367 4.281293 2.585742 4.216871 14 C 3.348882 3.216283 3.958053 3.516559 2.196163 15 H 3.400360 3.346329 4.274598 4.172016 2.456706 16 H 4.281268 4.308692 4.987714 4.216937 2.585715 17 O 3.317577 1.405940 2.065131 2.983012 4.508176 18 O 2.065132 2.266588 3.317571 4.508108 2.983137 19 C 3.250031 2.289633 3.250026 4.162071 4.162178 20 H 3.952605 3.010914 3.952607 4.271564 4.271663 21 H 3.827233 2.984770 3.827221 5.028577 5.028698 22 H 2.897637 3.827319 3.939814 4.288767 2.513400 23 H 3.939842 3.362618 2.897585 2.513412 4.288768 11 12 13 14 15 11 C 0.000000 12 H 1.107851 0.000000 13 H 1.113040 1.769339 0.000000 14 C 1.541171 2.192667 2.175529 0.000000 15 H 2.192670 2.323208 2.897898 1.107853 0.000000 16 H 2.175531 2.897834 2.267156 1.113039 1.769335 17 O 2.933876 2.360368 3.932059 3.493562 3.315674 18 O 3.493581 3.315764 4.555560 2.933861 2.360254 19 C 3.346428 2.727702 4.350352 3.346413 2.727613 20 H 3.029311 2.264872 3.868978 3.029299 2.264819 21 H 4.422116 3.727783 5.409811 4.422101 3.727696 22 H 3.996207 4.906040 4.552861 3.488140 4.282140 23 H 3.488129 4.282157 3.890346 3.996229 4.906007 16 17 18 19 20 16 H 0.000000 17 O 4.555529 0.000000 18 O 3.932012 2.334238 0.000000 19 C 4.350296 1.455486 1.455487 0.000000 20 H 3.868907 2.083227 2.083227 1.097024 0.000000 21 H 5.409751 2.080035 2.080037 1.098029 1.862489 22 H 3.890427 5.072021 4.468356 5.420223 5.755826 23 H 4.552977 4.468297 5.072026 5.420193 5.755800 21 22 23 21 H 0.000000 22 H 6.294214 0.000000 23 H 6.294177 2.467393 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643996 1.0706053 1.0006551 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5511158440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.225360684682E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.55D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000831306 0.001750945 0.000606294 2 6 0.017951192 0.005784829 0.010240019 3 6 0.017954187 -0.005785573 0.010242351 4 6 0.000830429 -0.001750058 0.000605902 5 6 -0.016560079 -0.001342585 -0.013959837 6 1 0.000212502 0.000159387 0.000460742 7 6 -0.016563969 0.001342161 -0.013963703 8 1 0.000212510 -0.000159461 0.000460728 9 1 0.001575835 -0.000506653 0.000987613 10 1 0.001575821 0.000506667 0.000987625 11 6 0.001790634 -0.000175953 0.000498799 12 1 -0.000132693 0.000034998 -0.000976152 13 1 -0.000766696 0.000157514 0.000891688 14 6 0.001791803 0.000175700 0.000497740 15 1 -0.000132334 -0.000034880 -0.000975900 16 1 -0.000766251 -0.000157564 0.000891221 17 8 -0.003005986 -0.000361854 0.001151283 18 8 -0.003006691 0.000362018 0.001151157 19 6 -0.002383883 0.000000238 0.001182756 20 1 -0.000136600 -0.000000025 0.000080677 21 1 -0.000211385 0.000000013 0.000127800 22 1 -0.000529657 -0.000200641 -0.000594266 23 1 -0.000529996 0.000200776 -0.000594537 ------------------------------------------------------------------- Cartesian Forces: Max 0.017954187 RMS 0.005276203 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 = 0.000002424 at pt 34 Maximum DWI gradient std dev = 0.003937126 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.54584 # 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 2.040722 0.725653 -0.673874 2 6 0 1.225878 1.388732 0.177454 3 6 0 1.225822 -1.388724 0.177483 4 6 0 2.040697 -0.725700 -0.673859 5 6 0 -0.708615 0.675889 -1.056728 6 1 0 -0.284306 1.446046 -1.665631 7 6 0 -0.708597 -0.675900 -1.056706 8 1 0 -0.284299 -1.446059 -1.665615 9 1 0 1.017685 -2.452516 0.071158 10 1 0 1.017792 2.452531 0.071098 11 6 0 0.727137 -0.770697 1.452526 12 1 0 -0.277452 -1.161155 1.709559 13 1 0 1.404164 -1.132129 2.258839 14 6 0 0.727114 0.770760 1.452492 15 1 0 -0.277508 1.161203 1.709421 16 1 0 1.404057 1.132251 2.258848 17 8 0 -1.685983 -1.167325 -0.173845 18 8 0 -1.686004 1.167315 -0.173873 19 6 0 -2.352959 -0.000006 0.384595 20 1 0 -2.205605 0.000010 1.471588 21 1 0 -3.394934 -0.000020 0.038142 22 1 0 2.591431 1.231781 -1.461204 23 1 0 2.591386 -1.231867 -1.461178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352185 0.000000 3 C 2.420631 2.777456 0.000000 4 C 1.451353 2.420638 1.352185 0.000000 5 C 2.776312 2.402835 3.086738 3.109624 0.000000 6 H 2.628365 2.383464 3.703171 3.332526 1.069552 7 C 3.109609 3.086754 2.402773 2.776269 1.351789 8 H 3.332508 3.703185 2.383436 2.628328 2.247989 9 H 3.420882 3.848354 1.089165 2.140911 3.746886 10 H 2.140906 1.089165 3.848355 3.420885 2.721935 11 C 2.913098 2.556890 1.502125 2.499796 3.232701 12 H 3.822921 3.333058 2.158443 3.353225 3.348579 13 H 3.529499 3.273942 2.104683 3.028379 4.327327 14 C 2.499806 1.502124 2.556898 2.913119 2.892491 15 H 3.353206 2.158440 3.333011 3.822892 2.841296 16 H 3.028452 2.104693 3.274013 3.529598 3.957865 17 O 4.209717 3.890472 2.941268 3.785920 2.265429 18 O 3.785968 2.941346 3.890439 4.209726 1.405782 19 C 4.577266 3.844421 3.844361 4.577245 2.288692 20 H 4.812572 3.921532 3.921477 4.812554 3.014991 21 H 5.529911 4.827001 4.826935 5.529886 2.978573 22 H 1.085972 2.138824 3.378938 2.180585 3.370893 23 H 2.180587 3.378944 2.138827 1.085972 3.833161 6 7 8 9 10 6 H 0.000000 7 C 2.247992 0.000000 8 H 2.892105 1.069553 0.000000 9 H 4.462107 2.721854 2.392592 0.000000 10 H 2.392634 3.746925 4.462132 4.905047 0.000000 11 C 3.957255 2.892501 3.346927 2.195702 3.518810 12 H 4.264909 2.841404 3.387184 2.455473 4.173840 13 H 4.989928 3.957871 4.283783 2.584325 4.217261 14 C 3.346889 3.232671 3.957251 3.518810 2.195700 15 H 3.387057 3.348469 4.264825 4.173775 2.455490 16 H 4.283756 4.327310 4.989954 4.217324 2.584297 17 O 3.319613 1.405782 2.065862 3.003591 4.524793 18 O 2.065863 2.265427 3.319608 4.524726 3.003715 19 C 3.251740 2.288691 3.251736 4.180226 4.180332 20 H 3.952790 3.014988 3.952793 4.285520 4.285618 21 H 3.830137 2.978575 3.830126 5.048468 5.048588 22 H 2.890945 3.833152 3.934773 4.289388 2.512871 23 H 3.934796 3.370844 2.890889 2.512882 4.289389 11 12 13 14 15 11 C 0.000000 12 H 1.108026 0.000000 13 H 1.113167 1.769289 0.000000 14 C 1.541457 2.192608 2.174760 0.000000 15 H 2.192612 2.322358 2.896422 1.108027 0.000000 16 H 2.174761 2.896360 2.264381 1.113166 1.769285 17 O 2.936927 2.351852 3.932963 3.496310 3.309461 18 O 3.496328 3.309548 4.555730 2.936913 2.351743 19 C 3.349840 2.722412 4.348617 3.349826 2.722327 20 H 3.032380 2.263340 3.864187 3.032369 2.263292 21 H 4.425595 3.722978 5.407819 4.425581 3.722896 22 H 3.996915 4.900038 4.564690 3.489676 4.276524 23 H 3.489667 4.276542 3.906145 3.996936 4.900004 16 17 18 19 20 16 H 0.000000 17 O 4.555698 0.000000 18 O 3.932917 2.334640 0.000000 19 C 4.348562 1.455798 1.455799 0.000000 20 H 3.864118 2.083297 2.083297 1.096935 0.000000 21 H 5.407761 2.080398 2.080399 1.098062 1.862597 22 H 3.906219 5.070431 4.467419 5.419526 5.755874 23 H 4.564800 4.467357 5.070434 5.419494 5.755846 21 22 23 21 H 0.000000 22 H 6.293007 0.000000 23 H 6.292967 2.463647 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570528 1.0647338 0.9960552 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1212282066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= 0.000054 0.000000 0.000193 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.258349815396E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000948839 0.001299334 0.000433028 2 6 0.016879360 0.005130648 0.009672534 3 6 0.016881919 -0.005131286 0.009674543 4 6 0.000948090 -0.001298543 0.000432732 5 6 -0.015591247 -0.000912634 -0.013112670 6 1 -0.000025934 0.000111759 0.000219834 7 6 -0.015594303 0.000912242 -0.013115801 8 1 -0.000025933 -0.000111806 0.000219810 9 1 0.001721261 -0.000507904 0.001056455 10 1 0.001721180 0.000507883 0.001056429 11 6 0.002063741 -0.000178971 0.000758523 12 1 -0.000115821 0.000054298 -0.000993397 13 1 -0.000790088 0.000124799 0.000896663 14 6 0.002064852 0.000178735 0.000757574 15 1 -0.000115490 -0.000054196 -0.000993169 16 1 -0.000789683 -0.000124843 0.000896244 17 8 -0.003255390 -0.000220231 0.000890105 18 8 -0.003255867 0.000220421 0.000890122 19 6 -0.002431438 0.000000179 0.001143814 20 1 -0.000133408 -0.000000021 0.000077716 21 1 -0.000223053 0.000000017 0.000143293 22 1 -0.000440649 -0.000168479 -0.000502081 23 1 -0.000440939 0.000168597 -0.000502299 ------------------------------------------------------------------- Cartesian Forces: Max 0.016881919 RMS 0.004966172 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 = 0.000001449 at pt 34 Maximum DWI gradient std dev = 0.003088817 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80352 # 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 2.041628 0.726747 -0.673516 2 6 0 1.241277 1.393235 0.186250 3 6 0 1.241223 -1.393227 0.186281 4 6 0 2.041603 -0.726794 -0.673501 5 6 0 -0.722831 0.675049 -1.068608 6 1 0 -0.285396 1.447516 -1.664539 7 6 0 -0.722815 -0.675061 -1.068588 8 1 0 -0.285389 -1.447531 -1.664524 9 1 0 1.037451 -2.458121 0.083188 10 1 0 1.037557 2.458136 0.083127 11 6 0 0.729173 -0.770842 1.453323 12 1 0 -0.278910 -1.160529 1.698551 13 1 0 1.395545 -1.131049 2.269054 14 6 0 0.729151 0.770905 1.453288 15 1 0 -0.278963 1.160579 1.698415 16 1 0 1.395442 1.131170 2.269058 17 8 0 -1.688357 -1.167440 -0.173314 18 8 0 -1.688379 1.167430 -0.173342 19 6 0 -2.355254 -0.000005 0.385643 20 1 0 -2.207043 0.000009 1.472435 21 1 0 -3.397489 -0.000019 0.039832 22 1 0 2.587055 1.230134 -1.466475 23 1 0 2.587007 -1.230219 -1.466451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350543 0.000000 3 C 2.423672 2.786462 0.000000 4 C 1.453541 2.423678 1.350543 0.000000 5 C 2.793028 2.438889 3.116090 3.124639 0.000000 6 H 2.629958 2.399812 3.718323 3.335372 1.069200 7 C 3.124627 3.116107 2.438833 2.792987 1.350110 8 H 3.335355 3.718336 2.399786 2.629920 2.247624 9 H 3.424085 3.858123 1.089106 2.139718 3.773855 10 H 2.139714 1.089106 3.858124 3.424087 2.757691 11 C 2.913547 2.559483 1.501650 2.499559 3.249470 12 H 3.817513 3.334626 2.156829 3.346571 3.350161 13 H 3.539427 3.276260 2.104874 3.039646 4.346205 14 C 2.499568 1.501650 2.559491 2.913566 2.911597 15 H 3.346551 2.156826 3.334582 3.817484 2.844148 16 H 3.039713 2.104884 3.276328 3.539521 3.979339 17 O 4.213186 3.907569 2.960190 3.789057 2.264632 18 O 3.789106 2.960266 3.907539 4.213194 1.405782 19 C 4.580672 3.862112 3.862054 4.580651 2.288089 20 H 4.815024 3.935259 3.935205 4.815006 3.019183 21 H 5.533629 4.845693 4.845629 5.533603 2.972903 22 H 1.086128 2.137573 3.380072 2.180801 3.379609 23 H 2.180803 3.380077 2.137576 1.086127 3.839707 6 7 8 9 10 6 H 0.000000 7 C 2.247627 0.000000 8 H 2.895047 1.069201 0.000000 9 H 4.478669 2.757613 2.413648 0.000000 10 H 2.413689 3.773895 4.478694 4.916257 0.000000 11 C 3.958728 2.911611 3.347867 2.195271 3.521199 12 H 4.255857 2.844256 3.375305 2.454781 4.175814 13 H 4.994769 3.979351 4.289375 2.582124 4.217663 14 C 3.347828 3.249443 3.958725 3.521198 2.195269 15 H 3.375179 3.350057 4.255776 4.175751 2.454799 16 H 4.289345 4.346190 4.994793 4.217724 2.582096 17 O 3.321152 1.405782 2.066512 3.026827 4.543256 18 O 2.066513 2.264630 3.321147 4.543190 3.026950 19 C 3.253134 2.288088 3.253130 4.200507 4.200613 20 H 3.953304 3.019181 3.953307 4.301065 4.301163 21 H 3.832149 2.972904 3.832138 5.070783 5.070901 22 H 2.887466 3.839703 3.931927 4.290216 2.512011 23 H 3.931947 3.379559 2.887407 2.512021 4.290216 11 12 13 14 15 11 C 0.000000 12 H 1.108252 0.000000 13 H 1.113202 1.769221 0.000000 14 C 1.541748 2.192437 2.174163 0.000000 15 H 2.192440 2.321108 2.895024 1.108254 0.000000 16 H 2.174164 2.894964 2.262219 1.113200 1.769217 17 O 2.940695 2.343175 3.934074 3.499623 3.302943 18 O 3.499642 3.303026 4.556192 2.940681 2.343070 19 C 3.353777 2.716937 4.346837 3.353763 2.716857 20 H 3.035777 2.261786 3.859085 3.035768 2.261743 21 H 4.429612 3.718019 5.405722 4.429598 3.717942 22 H 3.997606 4.893507 4.577014 3.491090 4.270295 23 H 3.491083 4.270313 3.922170 3.997625 4.893473 16 17 18 19 20 16 H 0.000000 17 O 4.556161 0.000000 18 O 3.934029 2.334870 0.000000 19 C 4.346784 1.456053 1.456054 0.000000 20 H 3.859020 2.083378 2.083379 1.096851 0.000000 21 H 5.405666 2.080730 2.080730 1.098107 1.862662 22 H 3.922237 5.069494 4.467153 5.419410 5.756194 23 H 4.577119 4.467089 5.069494 5.419375 5.756165 21 22 23 21 H 0.000000 22 H 6.292615 0.000000 23 H 6.292573 2.460353 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8497419 1.0586254 0.9913459 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6751275418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.289392495926E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.53D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.83D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001002979 0.000957042 0.000296112 2 6 0.015698527 0.004418140 0.009001521 3 6 0.015700684 -0.004418654 0.009003227 4 6 0.001002343 -0.000956338 0.000295916 5 6 -0.014495096 -0.000619313 -0.012083295 6 1 -0.000214013 0.000074885 0.000024401 7 6 -0.014497456 0.000618948 -0.012085784 8 1 -0.000214016 -0.000074917 0.000024375 9 1 0.001798988 -0.000484785 0.001089063 10 1 0.001798868 0.000484744 0.001089017 11 6 0.002257450 -0.000166704 0.000960065 12 1 -0.000090870 0.000068719 -0.000980669 13 1 -0.000784743 0.000090070 0.000868476 14 6 0.002258500 0.000166482 0.000959232 15 1 -0.000090568 -0.000068632 -0.000980461 16 1 -0.000784375 -0.000090111 0.000868105 17 8 -0.003425799 -0.000085168 0.000585322 18 8 -0.003426088 0.000085364 0.000585457 19 6 -0.002431887 0.000000130 0.001079018 20 1 -0.000122686 -0.000000020 0.000072041 21 1 -0.000230272 0.000000020 0.000157424 22 1 -0.000355112 -0.000137005 -0.000414197 23 1 -0.000355356 0.000137105 -0.000414366 ------------------------------------------------------------------- Cartesian Forces: Max 0.015700684 RMS 0.004614760 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 = 0.000000841 at pt 34 Maximum DWI gradient std dev = 0.002566334 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06121 # 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 2.042646 0.727606 -0.673266 2 6 0 1.256586 1.397351 0.195002 3 6 0 1.256535 -1.397343 0.195035 4 6 0 2.042620 -0.727653 -0.673252 5 6 0 -0.736949 0.674426 -1.080286 6 1 0 -0.288605 1.448568 -1.665324 7 6 0 -0.736935 -0.674438 -1.080268 8 1 0 -0.288599 -1.448583 -1.665309 9 1 0 1.059242 -2.463826 0.096307 10 1 0 1.059346 2.463841 0.096245 11 6 0 0.731522 -0.770979 1.454352 12 1 0 -0.280181 -1.159732 1.687031 13 1 0 1.386518 -1.130299 2.279577 14 6 0 0.731502 0.771042 1.454316 15 1 0 -0.280230 1.159782 1.686898 16 1 0 1.386419 1.130420 2.279576 17 8 0 -1.691014 -1.167468 -0.172984 18 8 0 -1.691036 1.167458 -0.173012 19 6 0 -2.357702 -0.000005 0.386695 20 1 0 -2.208423 0.000009 1.473263 21 1 0 -3.400297 -0.000019 0.041808 22 1 0 2.583321 1.228716 -1.471110 23 1 0 2.583271 -1.228800 -1.471088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349199 0.000000 3 C 2.426382 2.794694 0.000000 4 C 1.455259 2.426387 1.349199 0.000000 5 C 2.809740 2.474503 3.145258 3.139667 0.000000 6 H 2.634141 2.418895 3.734649 3.339874 1.068914 7 C 3.139658 3.145275 2.474452 2.809701 1.348865 8 H 3.339858 3.734661 2.418872 2.634103 2.247318 9 H 3.427035 3.867477 1.089063 2.138586 3.802539 10 H 2.138583 1.089063 3.867478 3.427037 2.795158 11 C 2.914028 2.561895 1.501282 2.499510 3.266495 12 H 3.811637 3.335637 2.154996 3.339616 3.351241 13 H 3.549873 3.278925 2.105593 3.051523 4.365183 14 C 2.499518 1.501282 2.561902 2.914045 2.930851 15 H 3.339596 2.154993 3.335595 3.811607 2.846307 16 H 3.051585 2.105602 3.278989 3.549962 4.000662 17 O 4.216848 3.924546 2.979316 3.792589 2.264070 18 O 3.792638 2.979390 3.924517 4.216856 1.405883 19 C 4.584321 3.879746 3.879690 4.584299 2.287735 20 H 4.817527 3.948772 3.948720 4.817508 3.023356 21 H 5.537725 4.864430 4.864368 5.537699 2.967726 22 H 1.086276 2.136491 3.381211 2.180898 3.388831 23 H 2.180899 3.381216 2.136493 1.086276 3.846928 6 7 8 9 10 6 H 0.000000 7 C 2.247320 0.000000 8 H 2.897151 1.068915 0.000000 9 H 4.497429 2.795083 2.439402 0.000000 10 H 2.439442 3.802579 4.497453 4.927667 0.000000 11 C 3.962250 2.930867 3.351429 2.194862 3.523632 12 H 4.247539 2.846415 3.364772 2.454612 4.177944 13 H 5.001883 4.000677 4.297609 2.579161 4.218036 14 C 3.351390 3.266471 3.962246 3.523631 2.194860 15 H 3.364648 3.351141 4.247461 4.177883 2.454631 16 H 4.297576 4.365169 5.001906 4.218094 2.579132 17 O 3.322269 1.405883 2.067082 3.052371 4.563264 18 O 2.067082 2.264068 3.322266 4.563199 3.052493 19 C 3.254275 2.287734 3.254272 4.222588 4.222691 20 H 3.954080 3.023355 3.954083 4.317885 4.317981 21 H 3.833449 2.967725 3.833439 5.095175 5.095291 22 H 2.886870 3.846929 3.931103 4.291210 2.510903 23 H 3.931120 3.388780 2.886808 2.510912 4.291209 11 12 13 14 15 11 C 0.000000 12 H 1.108518 0.000000 13 H 1.113161 1.769142 0.000000 14 C 1.542020 2.192155 2.173752 0.000000 15 H 2.192159 2.319514 2.893751 1.108519 0.000000 16 H 2.173753 2.893693 2.260720 1.113160 1.769138 17 O 2.945184 2.334559 3.935434 3.503499 3.296296 18 O 3.503518 3.296374 4.556997 2.945171 2.334458 19 C 3.358214 2.711445 4.345083 3.358200 2.711369 20 H 3.039418 2.260268 3.853744 3.039409 2.260230 21 H 4.434139 3.713060 5.403586 4.434126 3.712987 22 H 3.998283 4.886531 4.589656 3.492394 4.263530 23 H 3.492388 4.263549 3.938198 3.998300 4.886496 16 17 18 19 20 16 H 0.000000 17 O 4.556966 0.000000 18 O 3.935389 2.334926 0.000000 19 C 4.345032 1.456257 1.456258 0.000000 20 H 3.853681 2.083469 2.083470 1.096774 0.000000 21 H 5.403531 2.081039 2.081039 1.098158 1.862693 22 H 3.938259 5.069198 4.467543 5.419863 5.756723 23 H 4.589756 4.467477 5.069197 5.419826 5.756692 21 22 23 21 H 0.000000 22 H 6.293044 0.000000 23 H 6.293000 2.457516 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8425588 1.0523133 0.9865449 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2175631960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.318305896024E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 0.001019596 0.000703199 0.000188973 2 6 0.014491397 0.003715405 0.008296707 3 6 0.014493189 -0.003715801 0.008298138 4 6 0.001019065 -0.000702572 0.000188876 5 6 -0.013355420 -0.000422141 -0.010976616 6 1 -0.000351746 0.000048363 -0.000122664 7 6 -0.013357200 0.000421800 -0.010978534 8 1 -0.000351751 -0.000048390 -0.000122689 9 1 0.001817780 -0.000443716 0.001090598 10 1 0.001817637 0.000443667 0.001090541 11 6 0.002382829 -0.000145227 0.001105162 12 1 -0.000060658 0.000077723 -0.000944363 13 1 -0.000756318 0.000058654 0.000817911 14 6 0.002383816 0.000145018 0.001104449 15 1 -0.000060387 -0.000077651 -0.000944172 16 1 -0.000755983 -0.000058695 0.000817589 17 8 -0.003540670 0.000027747 0.000265398 18 8 -0.003540807 -0.000027560 0.000265635 19 6 -0.002396896 0.000000091 0.000997275 20 1 -0.000106277 -0.000000019 0.000064431 21 1 -0.000233838 0.000000021 0.000169998 22 1 -0.000278578 -0.000108199 -0.000336258 23 1 -0.000278779 0.000108281 -0.000336384 ------------------------------------------------------------------- Cartesian Forces: Max 0.014493189 RMS 0.004251012 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 = 0.000000454 at pt 34 Maximum DWI gradient std dev = 0.002305570 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.31892 # 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 2.043762 0.728284 -0.673108 2 6 0 1.271829 1.401059 0.203707 3 6 0 1.271779 -1.401051 0.203741 4 6 0 2.043736 -0.728330 -0.673094 5 6 0 -0.750969 0.673958 -1.091705 6 1 0 -0.293641 1.449299 -1.667713 7 6 0 -0.750957 -0.673970 -1.091689 8 1 0 -0.293634 -1.449315 -1.667698 9 1 0 1.082730 -2.469479 0.110349 10 1 0 1.082832 2.469493 0.110287 11 6 0 0.734174 -0.771098 1.455594 12 1 0 -0.281181 -1.158800 1.675159 13 1 0 1.377255 -1.129867 2.290241 14 6 0 0.734154 0.771161 1.455558 15 1 0 -0.281226 1.158852 1.675028 16 1 0 1.377160 1.129987 2.290237 17 8 0 -1.693967 -1.167417 -0.172888 18 8 0 -1.693989 1.167407 -0.172916 19 6 0 -2.360298 -0.000005 0.387739 20 1 0 -2.209675 0.000009 1.474051 21 1 0 -3.403363 -0.000019 0.044100 22 1 0 2.580192 1.227522 -1.475167 23 1 0 2.580140 -1.227605 -1.475146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348077 0.000000 3 C 2.428763 2.802110 0.000000 4 C 1.456614 2.428768 1.348077 0.000000 5 C 2.826428 2.509677 3.174170 3.154682 0.000000 6 H 2.640559 2.440335 3.751983 3.345843 1.068685 7 C 3.154676 3.174186 2.509631 2.826390 1.347929 8 H 3.345828 3.751994 2.440314 2.640522 2.247045 9 H 3.429734 3.876279 1.089036 2.137503 3.832568 10 H 2.137500 1.089036 3.876280 3.429737 2.834000 11 C 2.914540 2.564091 1.500999 2.499620 3.283683 12 H 3.805366 3.336149 2.153008 3.332392 3.351901 13 H 3.560674 3.281817 2.106692 3.063786 4.384140 14 C 2.499626 1.500998 2.564097 2.914556 2.950184 15 H 3.332372 2.153005 3.336108 3.805336 2.847910 16 H 3.063844 2.106699 3.281878 3.560758 4.021744 17 O 4.220726 3.941426 2.998681 3.796502 2.263655 18 O 3.796552 2.998752 3.941400 4.220733 1.406042 19 C 4.588197 3.897332 3.897278 4.588174 2.287559 20 H 4.820001 3.962018 3.961967 4.819981 3.027398 21 H 5.542201 4.883228 4.883168 5.542174 2.963021 22 H 1.086413 2.135543 3.382318 2.180931 3.398545 23 H 2.180932 3.382321 2.135545 1.086412 3.854770 6 7 8 9 10 6 H 0.000000 7 C 2.247046 0.000000 8 H 2.898614 1.068686 0.000000 9 H 4.518044 2.833929 2.469122 0.000000 10 H 2.469161 3.832609 4.518068 4.938972 0.000000 11 C 3.967571 2.950203 3.357279 2.194464 3.526025 12 H 4.239945 2.848017 3.355480 2.454946 4.180176 13 H 5.010927 4.021763 4.308039 2.575507 4.218327 14 C 3.357239 3.283660 3.967567 3.526023 2.194462 15 H 3.355358 3.351806 4.239870 4.180117 2.454965 16 H 4.308004 4.384126 5.010948 4.218383 2.575478 17 O 3.323044 1.406042 2.067572 3.079876 4.584531 18 O 2.067573 2.263653 3.323041 4.584468 3.079995 19 C 3.255218 2.287557 3.255215 4.246138 4.246240 20 H 3.955036 3.027397 3.955040 4.335664 4.335760 21 H 3.834214 2.963020 3.834205 5.121294 5.121408 22 H 2.888802 3.854774 3.932098 4.292327 2.509630 23 H 3.932113 3.398493 2.888738 2.509638 4.292326 11 12 13 14 15 11 C 0.000000 12 H 1.108813 0.000000 13 H 1.113060 1.769060 0.000000 14 C 1.542259 2.191776 2.173518 0.000000 15 H 2.191779 2.317652 2.892625 1.108814 0.000000 16 H 2.173519 2.892570 2.259854 1.113059 1.769056 17 O 2.950406 2.326225 3.937109 3.507948 3.289705 18 O 3.507966 3.289780 4.558197 2.950393 2.326128 19 C 3.363132 2.706102 4.343433 3.363119 2.706031 20 H 3.043221 2.258844 3.848228 3.043214 2.258810 21 H 4.439154 3.708255 5.401483 4.439142 3.708186 22 H 3.998953 4.879195 4.602460 3.493604 4.256308 23 H 3.493598 4.256326 3.954065 3.998969 4.879158 16 17 18 19 20 16 H 0.000000 17 O 4.558166 0.000000 18 O 3.937065 2.334825 0.000000 19 C 4.343383 1.456418 1.456418 0.000000 20 H 3.848168 2.083566 2.083567 1.096704 0.000000 21 H 5.401430 2.081331 2.081331 1.098213 1.862700 22 H 3.954120 5.069527 4.468568 5.420857 5.757387 23 H 4.602555 4.468500 5.069523 5.420818 5.757354 21 22 23 21 H 0.000000 22 H 6.294280 0.000000 23 H 6.294234 2.455126 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8355665 1.0458211 0.9816597 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7518756419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= 0.000070 0.000000 0.000178 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.345030805963E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=4.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.73D-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=3.82D-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 0.001016377 0.000517237 0.000108469 2 6 0.013304901 0.003062024 0.007596060 3 6 0.013306377 -0.003062313 0.007597251 4 6 0.001015945 -0.000516682 0.000108458 5 6 -0.012220661 -0.000289916 -0.009861260 6 1 -0.000444915 0.000030316 -0.000225364 7 6 -0.012221969 0.000289601 -0.009862695 8 1 -0.000444919 -0.000030340 -0.000225382 9 1 0.001788474 -0.000391078 0.001066617 10 1 0.001788326 0.000391027 0.001066557 11 6 0.002453730 -0.000120003 0.001200672 12 1 -0.000027792 0.000081621 -0.000890683 13 1 -0.000710567 0.000033351 0.000754004 14 6 0.002454657 0.000119809 0.001200080 15 1 -0.000027551 -0.000081560 -0.000890508 16 1 -0.000710263 -0.000033391 0.000753727 17 8 -0.003618072 0.000110882 -0.000048734 18 8 -0.003618086 -0.000110717 -0.000048418 19 6 -0.002335884 0.000000064 0.000905699 20 1 -0.000086129 -0.000000017 0.000055573 21 1 -0.000234436 0.000000020 0.000180921 22 1 -0.000213690 -0.000083147 -0.000270477 23 1 -0.000213852 0.000083212 -0.000270567 ------------------------------------------------------------------- Cartesian Forces: Max 0.013306377 RMS 0.003892210 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 = 0.000000203 at pt 34 Maximum DWI gradient std dev = 0.002253356 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.57662 # 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 2.044975 0.728820 -0.673026 2 6 0 1.287025 1.404354 0.212365 3 6 0 1.286977 -1.404347 0.212400 4 6 0 2.044949 -0.728865 -0.673012 5 6 0 -0.764889 0.673601 -1.102828 6 1 0 -0.300226 1.449794 -1.671436 7 6 0 -0.764878 -0.673614 -1.102813 8 1 0 -0.300219 -1.449809 -1.671422 9 1 0 1.107595 -2.474946 0.125146 10 1 0 1.107695 2.474959 0.125083 11 6 0 0.737122 -0.771196 1.457035 12 1 0 -0.281830 -1.157775 1.663085 13 1 0 1.367921 -1.129712 2.300919 14 6 0 0.737103 0.771259 1.456998 15 1 0 -0.281872 1.157827 1.662956 16 1 0 1.367830 1.129831 2.300910 17 8 0 -1.697240 -1.167301 -0.173058 18 8 0 -1.697262 1.167291 -0.173085 19 6 0 -2.363041 -0.000005 0.388765 20 1 0 -2.210737 0.000009 1.474779 21 1 0 -3.406694 -0.000019 0.046737 22 1 0 2.577609 1.226537 -1.478718 23 1 0 2.577554 -1.226619 -1.478699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347126 0.000000 3 C 2.430831 2.808700 0.000000 4 C 1.457685 2.430835 1.347127 0.000000 5 C 2.843082 2.544422 3.202787 3.169675 0.000000 6 H 2.648886 2.463765 3.770169 3.353096 1.068505 7 C 3.169671 3.202803 2.544379 2.843045 1.347215 8 H 3.353082 3.770178 2.463746 2.648848 2.246795 9 H 3.432182 3.884426 1.089024 2.136465 3.863607 10 H 2.136463 1.089024 3.884428 3.432184 2.873887 11 C 2.915080 2.566050 1.500778 2.499860 3.300965 12 H 3.798774 3.336225 2.150917 3.324938 3.352247 13 H 3.571679 3.284827 2.108053 3.076249 4.402988 14 C 2.499866 1.500778 2.566056 2.915094 2.969549 15 H 3.324918 2.150914 3.336186 3.798743 2.849095 16 H 3.076302 2.108060 3.284885 3.571758 4.042532 17 O 4.224857 3.958257 3.018330 3.800810 2.263332 18 O 3.800860 3.018400 3.958232 4.224864 1.406226 19 C 4.592297 3.914885 3.914833 4.592274 2.287506 20 H 4.822377 3.974949 3.974898 4.822356 3.031214 21 H 5.547068 4.902111 4.902053 5.547040 2.958783 22 H 1.086536 2.134709 3.383365 2.180937 3.408712 23 H 2.180938 3.383368 2.134711 1.086535 3.863164 6 7 8 9 10 6 H 0.000000 7 C 2.246796 0.000000 8 H 2.899603 1.068505 0.000000 9 H 4.540182 2.873819 2.502099 0.000000 10 H 2.502137 3.863647 4.540205 4.949905 0.000000 11 C 3.974446 2.969570 3.365090 2.194069 3.528306 12 H 4.233059 2.849200 3.347321 2.455748 4.182462 13 H 5.021570 4.042555 4.320260 2.571266 4.218487 14 C 3.365050 3.300945 3.974442 3.528305 2.194067 15 H 3.347201 3.352156 4.232987 4.182405 2.455767 16 H 4.320223 4.402975 5.021589 4.218541 2.571238 17 O 3.323548 1.406226 2.067987 3.109012 4.606801 18 O 2.067987 2.263330 3.323546 4.606740 3.109129 19 C 3.256002 2.287505 3.256000 4.270848 4.270947 20 H 3.956084 3.031214 3.956087 4.354105 4.354200 21 H 3.834608 2.958781 3.834598 5.148807 5.148918 22 H 2.892908 3.863171 3.934699 4.293518 2.508262 23 H 3.934711 3.408659 2.892842 2.508270 4.293516 11 12 13 14 15 11 C 0.000000 12 H 1.109127 0.000000 13 H 1.112915 1.768982 0.000000 14 C 1.542455 2.191316 2.173435 0.000000 15 H 2.191320 2.315602 2.891651 1.109128 0.000000 16 H 2.173436 2.891598 2.259543 1.112915 1.768979 17 O 2.956386 2.318382 3.939186 3.512993 3.283357 18 O 3.513012 3.283428 4.559854 2.956374 2.318289 19 C 3.368523 2.701067 4.341964 3.368511 2.701000 20 H 3.047120 2.257566 3.842599 3.047114 2.257537 21 H 4.444644 3.703748 5.399489 4.444632 3.703684 22 H 3.999622 4.871577 4.615290 3.494734 4.248702 23 H 3.494729 4.248721 3.969649 3.999636 4.871540 16 17 18 19 20 16 H 0.000000 17 O 4.559823 0.000000 18 O 3.939143 2.334593 0.000000 19 C 4.341916 1.456543 1.456543 0.000000 20 H 3.842542 2.083665 2.083666 1.096642 0.000000 21 H 5.399438 2.081608 2.081608 1.098268 1.862690 22 H 3.969698 5.070457 4.470202 5.422354 5.758105 23 H 4.615380 4.470132 5.070452 5.422313 5.758071 21 22 23 21 H 0.000000 22 H 6.296295 0.000000 23 H 6.296247 2.453156 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8288059 1.0391639 0.9766893 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2802329908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.369583327069E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001004619 0.000381959 0.000053124 2 6 0.012164116 0.002478245 0.006918549 3 6 0.012165322 -0.002478448 0.006919532 4 6 0.001004280 -0.000381469 0.000053184 5 6 -0.011119163 -0.000200734 -0.008780178 6 1 -0.000501400 0.000018524 -0.000290902 7 6 -0.011120098 0.000200447 -0.008781216 8 1 -0.000501399 -0.000018546 -0.000290910 9 1 0.001722138 -0.000332610 0.001022607 10 1 0.001721991 0.000332564 0.001022548 11 6 0.002483948 -0.000095125 0.001255181 12 1 0.000005489 0.000081283 -0.000825256 13 1 -0.000652795 0.000014853 0.000683655 14 6 0.002484817 0.000094951 0.001254705 15 1 0.000005701 -0.000081232 -0.000825097 16 1 -0.000652519 -0.000014893 0.000683422 17 8 -0.003669884 0.000163129 -0.000342957 18 8 -0.003669800 -0.000162997 -0.000342584 19 6 -0.002256612 0.000000046 0.000810028 20 1 -0.000064053 -0.000000016 0.000046046 21 1 -0.000232637 0.000000018 0.000190152 22 1 -0.000160969 -0.000062287 -0.000216787 23 1 -0.000161093 0.000062337 -0.000216846 ------------------------------------------------------------------- Cartesian Forces: Max 0.012165322 RMS 0.003548204 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 = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002353480 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.83434 # 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 2.046292 0.729246 -0.673000 2 6 0 1.302194 1.407244 0.220978 3 6 0 1.302147 -1.407237 0.221014 4 6 0 2.046265 -0.729290 -0.672986 5 6 0 -0.778708 0.673325 -1.113626 6 1 0 -0.308116 1.450117 -1.676246 7 6 0 -0.778698 -0.673338 -1.113613 8 1 0 -0.308109 -1.450132 -1.676231 9 1 0 1.133538 -2.480116 0.140529 10 1 0 1.133636 2.480129 0.140465 11 6 0 0.740369 -0.771271 1.458659 12 1 0 -0.282060 -1.156693 1.650948 13 1 0 1.358673 -1.129782 2.311512 14 6 0 0.740352 0.771333 1.458622 15 1 0 -0.282098 1.156746 1.650821 16 1 0 1.358585 1.129901 2.311500 17 8 0 -1.700861 -1.167137 -0.173519 18 8 0 -1.700883 1.167127 -0.173546 19 6 0 -2.365931 -0.000005 0.389762 20 1 0 -2.211550 0.000008 1.475429 21 1 0 -3.410298 -0.000018 0.049753 22 1 0 2.575502 1.225742 -1.481840 23 1 0 2.575446 -1.225824 -1.481822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346313 0.000000 3 C 2.432606 2.814481 0.000000 4 C 1.458536 2.432610 1.346313 0.000000 5 C 2.859703 2.578751 3.231093 3.184645 0.000000 6 H 2.658833 2.488854 3.789065 3.361466 1.068364 7 C 3.184643 3.231109 2.578712 2.859667 1.346663 8 H 3.361453 3.789073 2.488836 2.658795 2.246566 9 H 3.434378 3.891849 1.089025 2.135478 3.895354 10 H 2.135476 1.089026 3.891851 3.434380 2.914506 11 C 2.915640 2.567767 1.500604 2.500207 3.318298 12 H 3.791928 3.335933 2.148765 3.317293 3.352386 13 H 3.582752 3.287860 2.109587 3.088754 4.421669 14 C 2.500212 1.500604 2.567772 2.915652 2.988914 15 H 3.317273 2.148763 3.335894 3.791897 2.849997 16 H 3.088803 2.109593 3.287915 3.582827 4.063000 17 O 4.229291 3.975098 3.038316 3.805539 2.263066 18 O 3.805590 3.038384 3.975075 4.229297 1.406414 19 C 4.596627 3.932426 3.932375 4.596603 2.287537 20 H 4.824599 3.987525 3.987476 4.824578 3.034732 21 H 5.552348 4.921106 4.921050 5.552320 2.955014 22 H 1.086644 2.133974 3.384336 2.180938 3.419279 23 H 2.180939 3.384338 2.133976 1.086643 3.872038 6 7 8 9 10 6 H 0.000000 7 C 2.246567 0.000000 8 H 2.900249 1.068365 0.000000 9 H 4.563526 2.914441 2.537683 0.000000 10 H 2.537719 3.895393 4.563548 4.960245 0.000000 11 C 3.982652 2.988936 3.374566 2.193673 3.530425 12 H 4.226861 2.850101 3.340195 2.456975 4.184762 13 H 5.033515 4.063025 4.333922 2.566564 4.218476 14 C 3.374526 3.318279 3.982648 3.530423 2.193671 15 H 3.340077 3.352299 4.226792 4.184707 2.456995 16 H 4.333884 4.421657 5.033532 4.218529 2.566537 17 O 3.323845 1.406414 2.068330 3.139484 4.629850 18 O 2.068331 2.263065 3.323843 4.629792 3.139599 19 C 3.256661 2.287536 3.256659 4.296435 4.296532 20 H 3.957136 3.034732 3.957140 4.372939 4.373031 21 H 3.834774 2.955012 3.834765 5.177410 5.177519 22 H 2.898860 3.872048 3.938694 4.294733 2.506858 23 H 3.938704 3.419225 2.898793 2.506865 4.294731 11 12 13 14 15 11 C 0.000000 12 H 1.109453 0.000000 13 H 1.112738 1.768919 0.000000 14 C 1.542604 2.190799 2.173472 0.000000 15 H 2.190802 2.313440 2.890822 1.109454 0.000000 16 H 2.173472 2.890771 2.259683 1.112738 1.768915 17 O 2.963161 2.311230 3.941766 3.518674 3.277428 18 O 3.518692 3.277495 4.562037 2.963149 2.311141 19 C 3.374388 2.696486 4.340759 3.374376 2.696424 20 H 3.051062 2.256480 3.836920 3.051057 2.256455 21 H 4.450605 3.699675 5.397685 4.450594 3.699615 22 H 4.000289 4.863745 4.628032 3.495794 4.240779 23 H 3.495791 4.240797 3.984864 4.000302 4.863707 16 17 18 19 20 16 H 0.000000 17 O 4.562007 0.000000 18 O 3.941724 2.334263 0.000000 19 C 4.340713 1.456639 1.456640 0.000000 20 H 3.836866 2.083761 2.083762 1.096588 0.000000 21 H 5.397635 2.081871 2.081871 1.098321 1.862672 22 H 3.984909 5.071968 4.472420 5.424307 5.758796 23 H 4.628118 4.472349 5.071961 5.424266 5.758761 21 22 23 21 H 0.000000 22 H 6.299053 0.000000 23 H 6.299003 2.451566 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8223018 1.0323506 0.9716267 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8038848435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= 0.000101 0.000000 0.000173 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.392026403420E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=6.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-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 0.000991156 0.000283930 0.000021712 2 6 0.011080853 0.001971876 0.006272549 3 6 0.011081832 -0.001972011 0.006273352 4 6 0.000990906 -0.000283503 0.000021828 5 6 -0.010067623 -0.000140023 -0.007758867 6 1 -0.000529166 0.000011010 -0.000327230 7 6 -0.010068270 0.000139767 -0.007759595 8 1 -0.000529159 -0.000011031 -0.000327230 9 1 0.001628987 -0.000273043 0.000963696 10 1 0.001628847 0.000273003 0.000963641 11 6 0.002485459 -0.000073171 0.001277082 12 1 0.000037417 0.000077873 -0.000752866 13 1 -0.000587559 0.000002501 0.000611751 14 6 0.002486268 0.000073020 0.001276711 15 1 0.000037603 -0.000077829 -0.000752721 16 1 -0.000587310 -0.000002539 0.000611556 17 8 -0.003702732 0.000187747 -0.000608392 18 8 -0.003702572 -0.000187651 -0.000607987 19 6 -0.002165436 0.000000034 0.000714761 20 1 -0.000041590 -0.000000015 0.000036315 21 1 -0.000228903 0.000000017 0.000197670 22 1 -0.000119458 -0.000045570 -0.000173850 23 1 -0.000119550 0.000045609 -0.000173885 ------------------------------------------------------------------- Cartesian Forces: Max 0.011081832 RMS 0.003224218 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002551603 at pt 72 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.09205 # 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 2.047726 0.729585 -0.673007 2 6 0 1.317346 1.409747 0.229545 3 6 0 1.317301 -1.409740 0.229583 4 6 0 2.047699 -0.729628 -0.672993 5 6 0 -0.792423 0.673108 -1.124081 6 1 0 -0.317096 1.450315 -1.681922 7 6 0 -0.792414 -0.673122 -1.124068 8 1 0 -0.317089 -1.450332 -1.681908 9 1 0 1.160283 -2.484906 0.156335 10 1 0 1.160379 2.484919 0.156270 11 6 0 0.743927 -0.771323 1.460457 12 1 0 -0.281806 -1.155588 1.638871 13 1 0 1.349657 -1.130026 2.321948 14 6 0 0.743911 0.771385 1.460419 15 1 0 -0.281842 1.155641 1.638747 16 1 0 1.349573 1.130144 2.321933 17 8 0 -1.704867 -1.166941 -0.174293 18 8 0 -1.704889 1.166931 -0.174319 19 6 0 -2.368970 -0.000005 0.390724 20 1 0 -2.212066 0.000008 1.475984 21 1 0 -3.414187 -0.000018 0.053178 22 1 0 2.573805 1.225115 -1.484604 23 1 0 2.573747 -1.225195 -1.484586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345614 0.000000 3 C 2.434112 2.819487 0.000000 4 C 1.459213 2.434115 1.345614 0.000000 5 C 2.876301 2.612674 3.259080 3.199601 0.000000 6 H 2.670158 2.515304 3.808546 3.370808 1.068257 7 C 3.199600 3.259095 2.612638 2.876266 1.346230 8 H 3.370796 3.808553 2.515288 2.670120 2.246355 9 H 3.436323 3.898507 1.089037 2.134548 3.927542 10 H 2.134545 1.089037 3.898508 3.436325 2.955569 11 C 2.916211 2.569245 1.500462 2.500634 3.335655 12 H 3.784888 3.335331 2.146586 3.309494 3.352427 13 H 3.593774 3.290842 2.111227 3.101170 4.440149 14 C 2.500638 1.500462 2.569249 2.916222 3.008259 15 H 3.309474 2.146584 3.335294 3.784857 2.850745 16 H 3.101215 2.111233 3.290895 3.593844 4.083142 17 O 4.234086 3.992015 3.058687 3.810734 2.262838 18 O 3.810785 3.058753 3.991992 4.234091 1.406592 19 C 4.601199 3.949976 3.949926 4.601175 2.287622 20 H 4.826621 3.999715 3.999667 4.826600 3.037892 21 H 5.558072 4.940238 4.940184 5.558044 2.951725 22 H 1.086737 2.133327 3.385218 2.180945 3.430186 23 H 2.180945 3.385219 2.133328 1.086737 3.881317 6 7 8 9 10 6 H 0.000000 7 C 2.246356 0.000000 8 H 2.900647 1.068258 0.000000 9 H 4.587789 2.955507 2.575288 0.000000 10 H 2.575323 3.927580 4.587810 4.969825 0.000000 11 C 3.991992 3.008282 3.385449 2.193275 3.532343 12 H 4.221333 2.850847 3.334020 2.458581 4.187039 13 H 5.046505 4.083168 4.348736 2.561531 4.218271 14 C 3.385409 3.335636 3.991987 3.532341 2.193273 15 H 3.333904 3.352343 4.221266 4.186986 2.458600 16 H 4.348696 4.440136 5.046520 4.218322 2.561504 17 O 3.323987 1.406592 2.068608 3.171030 4.653492 18 O 2.068609 2.262836 3.323985 4.653435 3.171141 19 C 3.257220 2.287621 3.257218 4.322649 4.322744 20 H 3.958115 3.037892 3.958119 4.391925 4.392016 21 H 3.834842 2.951723 3.834834 5.206831 5.206937 22 H 2.906365 3.881329 3.943882 4.295926 2.505464 23 H 3.943891 3.430132 2.906296 2.505469 4.295924 11 12 13 14 15 11 C 0.000000 12 H 1.109784 0.000000 13 H 1.112539 1.768876 0.000000 14 C 1.542708 2.190243 2.173597 0.000000 15 H 2.190247 2.311229 2.890126 1.109785 0.000000 16 H 2.173598 2.890077 2.260170 1.112539 1.768872 17 O 2.970776 2.304950 3.944959 3.525039 3.272079 18 O 3.525056 3.272143 4.564824 2.970765 2.304864 19 C 3.380738 2.692489 4.339903 3.380727 2.692431 20 H 3.055010 2.255623 3.831253 3.055006 2.255603 21 H 4.457046 3.696157 5.396151 4.457036 3.696101 22 H 4.000950 4.855755 4.640589 3.496790 4.232595 23 H 3.496787 4.232613 3.999645 4.000961 4.855716 16 17 18 19 20 16 H 0.000000 17 O 4.564795 0.000000 18 O 3.944917 2.333873 0.000000 19 C 4.339858 1.456714 1.456715 0.000000 20 H 3.831202 2.083851 2.083852 1.096543 0.000000 21 H 5.396103 2.082121 2.082121 1.098370 1.862652 22 H 3.999686 5.074039 4.475204 5.426674 5.759385 23 H 4.640670 4.475131 5.074031 5.426632 5.759349 21 22 23 21 H 0.000000 22 H 6.302521 0.000000 23 H 6.302470 2.450310 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8160683 1.0253856 0.9664611 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3234033029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.412452446977E-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 0.000979922 0.000213112 0.000012342 2 6 0.010059313 0.001543108 0.005660981 3 6 0.010060106 -0.001543190 0.005661636 4 6 0.000979753 -0.000212743 0.000012496 5 6 -0.009075837 -0.000098287 -0.006811384 6 1 -0.000535298 0.000006267 -0.000341668 7 6 -0.009076265 0.000098060 -0.006811874 8 1 -0.000535285 -0.000006286 -0.000341659 9 1 0.001517832 -0.000215961 0.000894474 10 1 0.001517704 0.000215927 0.000894425 11 6 0.002467483 -0.000055349 0.001273718 12 1 0.000066709 0.000072580 -0.000677330 13 1 -0.000518557 -0.000005007 0.000541551 14 6 0.002468233 0.000055224 0.001273442 15 1 0.000066870 -0.000072541 -0.000677197 16 1 -0.000518333 0.000004970 0.000541392 17 8 -0.003719406 0.000190323 -0.000839843 18 8 -0.003719191 -0.000190263 -0.000839428 19 6 -0.002067440 0.000000025 0.000623249 20 1 -0.000019971 -0.000000013 0.000026729 21 1 -0.000223603 0.000000016 0.000203444 22 1 -0.000087339 -0.000032628 -0.000139741 23 1 -0.000087402 0.000032658 -0.000139754 ------------------------------------------------------------------- Cartesian Forces: Max 0.010060106 RMS 0.002922662 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 = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002805542 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.34977 # 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 2.049299 0.729854 -0.673021 2 6 0 1.332488 1.411886 0.238059 3 6 0 1.332444 -1.411880 0.238098 4 6 0 2.049271 -0.729898 -0.673007 5 6 0 -0.806032 0.672937 -1.134178 6 1 0 -0.326982 1.450425 -1.688278 7 6 0 -0.806024 -0.672951 -1.134166 8 1 0 -0.326974 -1.450442 -1.688263 9 1 0 1.187574 -2.489257 0.172405 10 1 0 1.187668 2.489268 0.172339 11 6 0 0.747814 -0.771355 1.462420 12 1 0 -0.281017 -1.154482 1.626971 13 1 0 1.341012 -1.130398 2.332174 14 6 0 0.747799 0.771417 1.462381 15 1 0 -0.281049 1.154536 1.626848 16 1 0 1.340932 1.130516 2.332156 17 8 0 -1.709295 -1.166732 -0.175401 18 8 0 -1.709316 1.166722 -0.175427 19 6 0 -2.372165 -0.000005 0.391645 20 1 0 -2.212241 0.000008 1.476429 21 1 0 -3.418374 -0.000018 0.057045 22 1 0 2.572460 1.224629 -1.487068 23 1 0 2.572401 -1.224709 -1.487050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345010 0.000000 3 C 2.435373 2.823766 0.000000 4 C 1.459752 2.435376 1.345010 0.000000 5 C 2.892891 2.646195 3.286743 3.214557 0.000000 6 H 2.682662 2.542853 3.828499 3.381000 1.068177 7 C 3.214558 3.286758 2.646161 2.892856 1.345888 8 H 3.380988 3.828505 2.542837 2.682624 2.246162 9 H 3.438021 3.904385 1.089057 2.133679 3.959936 10 H 2.133677 1.089057 3.904387 3.438022 2.996812 11 C 2.916779 2.570495 1.500343 2.501111 3.353019 12 H 3.777705 3.334474 2.144406 3.301576 3.352468 13 H 3.604637 3.293721 2.112927 3.113381 4.458409 14 C 2.501114 1.500342 2.570499 2.916789 3.027575 15 H 3.301556 2.144404 3.334437 3.777673 2.851457 16 H 3.113423 2.112933 3.293771 3.604703 4.102963 17 O 4.239303 4.009073 3.079489 3.816445 2.262636 18 O 3.816496 3.079554 4.009051 4.239308 1.406752 19 C 4.606034 3.967553 3.967504 4.606009 2.287741 20 H 4.828409 4.011492 4.011444 4.828387 3.040645 21 H 5.564275 4.959529 4.959476 5.564247 2.948934 22 H 1.086817 2.132758 3.386002 2.180962 3.441381 23 H 2.180963 3.386004 2.132759 1.086817 3.890937 6 7 8 9 10 6 H 0.000000 7 C 2.246162 0.000000 8 H 2.900867 1.068177 0.000000 9 H 4.612712 2.996753 2.614398 0.000000 10 H 2.614432 3.959974 4.612732 4.978525 0.000000 11 C 4.002298 3.027599 3.397518 2.192878 3.534041 12 H 4.216458 2.851557 3.328735 2.460517 4.189260 13 H 5.060325 4.102991 4.364461 2.556295 4.217865 14 C 3.397478 3.353002 4.002293 3.534039 2.192877 15 H 3.328621 3.352388 4.216394 4.189210 2.460536 16 H 4.364421 4.458397 5.060338 4.217914 2.556269 17 O 3.324018 1.406751 2.068829 3.203419 4.677569 18 O 2.068829 2.262635 3.324017 4.677515 3.203527 19 C 3.257698 2.287740 3.257696 4.349273 4.349366 20 H 3.958949 3.040646 3.958953 4.410857 4.410946 21 H 3.834924 2.948932 3.834916 5.236829 5.236932 22 H 2.915173 3.890951 3.950088 4.297057 2.504115 23 H 3.950096 3.441325 2.915102 2.504120 4.297056 11 12 13 14 15 11 C 0.000000 12 H 1.110115 0.000000 13 H 1.112326 1.768861 0.000000 14 C 1.542772 2.189666 2.173785 0.000000 15 H 2.189669 2.309017 2.889548 1.110116 0.000000 16 H 2.173785 2.889501 2.260914 1.112325 1.768858 17 O 2.979289 2.299711 3.948876 3.532147 3.267456 18 O 3.532163 3.267516 4.568296 2.979278 2.299629 19 C 3.387596 2.689190 4.339484 3.387586 2.689136 20 H 3.058942 2.255025 3.825667 3.058939 2.255009 21 H 4.463985 3.693300 5.394973 4.463976 3.693248 22 H 4.001595 4.847652 4.652873 3.497719 4.224204 23 H 3.497717 4.224222 4.013937 4.001605 4.847612 16 17 18 19 20 16 H 0.000000 17 O 4.568268 0.000000 18 O 3.948835 2.333454 0.000000 19 C 4.339441 1.456773 1.456774 0.000000 20 H 3.825618 2.083933 2.083934 1.096508 0.000000 21 H 5.394926 2.082356 2.082355 1.098413 1.862634 22 H 4.013975 5.076662 4.478545 5.429420 5.759806 23 H 4.652949 4.478472 5.076653 5.429376 5.759769 21 22 23 21 H 0.000000 22 H 6.306674 0.000000 23 H 6.306623 2.449338 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8101128 1.0182704 0.9611786 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8388825868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.430972172896E-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=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000973061 0.000162023 0.000022228 2 6 0.009099778 0.001187650 0.005084354 3 6 0.009100418 -0.001187694 0.005084883 4 6 0.000972966 -0.000161708 0.000022407 5 6 -0.008149395 -0.000069309 -0.005944392 6 1 -0.000525658 0.000003266 -0.000340303 7 6 -0.008149663 0.000069109 -0.005944707 8 1 -0.000525639 -0.000003283 -0.000340287 9 1 0.001395889 -0.000163843 0.000818874 10 1 0.001395774 0.000163816 0.000818831 11 6 0.002436288 -0.000041853 0.001251135 12 1 0.000092497 0.000066408 -0.000601521 13 1 -0.000448680 -0.000009059 0.000475022 14 6 0.002436976 0.000041754 0.001250943 15 1 0.000092636 -0.000066373 -0.000601401 16 1 -0.000448478 0.000009024 0.000474893 17 8 -0.003720182 0.000177222 -0.001034584 18 8 -0.003719930 -0.000177196 -0.001034175 19 6 -0.001966558 0.000000021 0.000537754 20 1 -0.000000131 -0.000000012 0.000017528 21 1 -0.000217005 0.000000015 0.000207432 22 1 -0.000062462 -0.000022927 -0.000112459 23 1 -0.000062500 0.000022949 -0.000112457 ------------------------------------------------------------------- Cartesian Forces: Max 0.009100418 RMS 0.002644275 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 = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003086365 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.60749 # 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 2.051036 0.730069 -0.673011 2 6 0 1.347614 1.413689 0.246507 3 6 0 1.347571 -1.413683 0.246547 4 6 0 2.051008 -0.730112 -0.672996 5 6 0 -0.819529 0.672801 -1.143907 6 1 0 -0.337616 1.450469 -1.695148 7 6 0 -0.819521 -0.672815 -1.143895 8 1 0 -0.337608 -1.450486 -1.695133 9 1 0 1.215177 -2.493131 0.188584 10 1 0 1.215269 2.493142 0.188518 11 6 0 0.752054 -0.771370 1.464541 12 1 0 -0.279644 -1.153388 1.615352 13 1 0 1.332870 -1.130861 2.342148 14 6 0 0.752040 0.771432 1.464502 15 1 0 -0.279673 1.153442 1.615232 16 1 0 1.332794 1.130978 2.342127 17 8 0 -1.714184 -1.166524 -0.176859 18 8 0 -1.714206 1.166514 -0.176884 19 6 0 -2.375523 -0.000005 0.392522 20 1 0 -2.212045 0.000008 1.476749 21 1 0 -3.422873 -0.000017 0.061386 22 1 0 2.571428 1.224260 -1.489274 23 1 0 2.571369 -1.224340 -1.489256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344489 0.000000 3 C 2.436416 2.827372 0.000000 4 C 1.460181 2.436418 1.344489 0.000000 5 C 2.909496 2.679305 3.314075 3.229536 0.000000 6 H 2.696182 2.571260 3.848818 3.391940 1.068118 7 C 3.229538 3.314090 2.679273 2.909462 1.345615 8 H 3.391928 3.848823 2.571245 2.696143 2.245984 9 H 3.439481 3.909494 1.089081 2.132879 3.992328 10 H 2.132877 1.089081 3.909495 3.439482 3.037993 11 C 2.917328 2.571533 1.500239 2.501609 3.370386 12 H 3.770422 3.333405 2.142244 3.293575 3.352604 13 H 3.615246 3.296462 2.114651 3.125286 4.476449 14 C 2.501612 1.500239 2.571537 2.917336 3.046860 15 H 3.293555 2.142242 3.333370 3.770390 2.852246 16 H 3.125324 2.114655 3.296509 3.615308 4.122481 17 O 4.245010 4.026332 3.100759 3.822732 2.262455 18 O 3.822783 3.100822 4.026311 4.245015 1.406887 19 C 4.611159 3.985173 3.985125 4.611134 2.287880 20 H 4.829940 4.022831 4.022783 4.829917 3.042957 21 H 5.571000 4.978994 4.978942 5.570972 2.946661 22 H 1.086884 2.132261 3.386686 2.180990 3.452822 23 H 2.180990 3.386687 2.132262 1.086884 3.900846 6 7 8 9 10 6 H 0.000000 7 C 2.245985 0.000000 8 H 2.900956 1.068118 0.000000 9 H 4.638060 3.037935 2.654551 0.000000 10 H 2.654584 3.992365 4.638078 4.986274 0.000000 11 C 4.013426 3.046884 3.410587 2.192489 3.535512 12 H 4.212226 2.852344 3.324295 2.462736 4.191396 13 H 5.074795 4.122510 4.380901 2.550974 4.217268 14 C 3.410547 3.370370 4.013421 3.535511 2.192488 15 H 3.324184 3.352527 4.212163 4.191348 2.462755 16 H 4.380860 4.476436 5.074807 4.217315 2.550948 17 O 3.323973 1.406887 2.068998 3.236448 4.701952 18 O 2.068999 2.262454 3.323972 4.701899 3.236554 19 C 3.258114 2.287879 3.258112 4.376116 4.376207 20 H 3.959578 3.042957 3.959581 4.429556 4.429643 21 H 3.835118 2.946659 3.835111 5.267191 5.267292 22 H 2.925080 3.900861 3.957163 4.298095 2.502841 23 H 3.957169 3.452766 2.925009 2.502846 4.298093 11 12 13 14 15 11 C 0.000000 12 H 1.110442 0.000000 13 H 1.112103 1.768881 0.000000 14 C 1.542802 2.189077 2.174016 0.000000 15 H 2.189080 2.306830 2.889073 1.110443 0.000000 16 H 2.174015 2.889028 2.261839 1.112103 1.768878 17 O 2.988758 2.295670 3.953632 3.540057 3.263688 18 O 3.540072 3.263744 4.572540 2.988747 2.295591 19 C 3.394992 2.686693 4.339592 3.394983 2.686643 20 H 3.062851 2.254708 3.820236 3.062850 2.254696 21 H 4.471448 3.691201 5.394235 4.471439 3.691154 22 H 4.002210 4.839475 4.664805 3.498574 4.215655 23 H 3.498572 4.215673 4.027688 4.002218 4.839436 16 17 18 19 20 16 H 0.000000 17 O 4.572513 0.000000 18 O 3.953591 2.333038 0.000000 19 C 4.339550 1.456821 1.456822 0.000000 20 H 3.820191 2.084006 2.084007 1.096482 0.000000 21 H 5.394191 2.082574 2.082573 1.098450 1.862621 22 H 4.027722 5.079838 4.482450 5.432523 5.760009 23 H 4.664878 4.482376 5.079828 5.432479 5.759971 21 22 23 21 H 0.000000 22 H 6.311501 0.000000 23 H 6.311449 2.448600 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044389 1.0110048 0.9557646 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3501075993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= 0.000162 0.000000 0.000176 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.447706990037E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.26D-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 0.000971658 0.000125164 0.000047758 2 6 0.008200842 0.000898753 0.004542271 3 6 0.008201355 -0.000898769 0.004542696 4 6 0.000971629 -0.000124899 0.000047950 5 6 -0.007291112 -0.000049046 -0.005159843 6 1 -0.000504893 0.000001358 -0.000327905 7 6 -0.007291264 0.000048870 -0.005160033 8 1 -0.000504870 -0.000001373 -0.000327885 9 1 0.001268839 -0.000118196 0.000740146 10 1 0.001268738 0.000118176 0.000740109 11 6 0.002395373 -0.000032240 0.001214053 12 1 0.000114252 0.000060084 -0.000527470 13 1 -0.000380070 -0.000010854 0.000413330 14 6 0.002395999 0.000032166 0.001213930 15 1 0.000114370 -0.000060052 -0.000527361 16 1 -0.000379890 0.000010822 0.000413227 17 8 -0.003703977 0.000154472 -0.001191483 18 8 -0.003703703 -0.000154474 -0.001191090 19 6 -0.001865698 0.000000018 0.000459589 20 1 0.000017254 -0.000000011 0.000008858 21 1 -0.000209304 0.000000014 0.000209563 22 1 -0.000042754 -0.000015873 -0.000090211 23 1 -0.000042772 0.000015890 -0.000090198 ------------------------------------------------------------------- Cartesian Forces: Max 0.008201355 RMS 0.002388807 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= -0.0000018034 Current lowest Hessian eigenvalue = 0.0000034168 Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000188 at pt 68 Maximum DWI gradient std dev = 0.003371670 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.86520 # 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 2.052970 0.730240 -0.672943 2 6 0 1.362711 1.415187 0.254868 3 6 0 1.362668 -1.415181 0.254908 4 6 0 2.052942 -0.730283 -0.672928 5 6 0 -0.832911 0.672691 -1.153260 6 1 0 -0.348859 1.450466 -1.702392 7 6 0 -0.832903 -0.672705 -1.153249 8 1 0 -0.348850 -1.450483 -1.702376 9 1 0 1.242870 -2.496515 0.204724 10 1 0 1.242960 2.496525 0.204656 11 6 0 0.756674 -0.771372 1.466815 12 1 0 -0.277649 -1.152313 1.604119 13 1 0 1.325360 -1.131387 2.351833 14 6 0 0.756661 0.771434 1.466776 15 1 0 -0.277676 1.152368 1.604002 16 1 0 1.325287 1.131503 2.351809 17 8 0 -1.719574 -1.166329 -0.178680 18 8 0 -1.719594 1.166319 -0.178705 19 6 0 -2.379056 -0.000005 0.393350 20 1 0 -2.211457 0.000008 1.476932 21 1 0 -3.427697 -0.000017 0.066225 22 1 0 2.570694 1.223985 -1.491246 23 1 0 2.570635 -1.224065 -1.491228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344040 0.000000 3 C 2.437264 2.830368 0.000000 4 C 1.460523 2.437266 1.344040 0.000000 5 C 2.926145 2.711988 3.341064 3.244565 0.000000 6 H 2.710585 2.600304 3.869403 3.403544 1.068076 7 C 3.244567 3.341078 2.711956 2.926111 1.345396 8 H 3.403532 3.869407 2.600289 2.710546 2.245821 9 H 3.440714 3.913859 1.089107 2.132151 4.024531 10 H 2.132149 1.089107 3.913860 3.440714 3.078887 11 C 2.917840 2.572380 1.500145 2.502099 3.387756 12 H 3.763084 3.332164 2.140119 3.285530 3.352923 13 H 3.625512 3.299044 2.116370 3.136787 4.494274 14 C 2.502101 1.500145 2.572383 2.917847 3.066118 15 H 3.285510 2.140117 3.332129 3.763052 2.853220 16 H 3.136823 2.116374 3.299089 3.625570 4.141719 17 O 4.251277 4.043843 3.122521 3.829660 2.262293 18 O 3.829710 3.122583 4.043823 4.251281 1.406995 19 C 4.616611 4.002844 4.002798 4.616586 2.288031 20 H 4.831205 4.033714 4.033667 4.831182 3.044799 21 H 5.578293 4.998639 4.998588 5.578265 2.944927 22 H 1.086941 2.131829 3.387267 2.181026 3.464489 23 H 2.181026 3.387267 2.131830 1.086941 3.911013 6 7 8 9 10 6 H 0.000000 7 C 2.245821 0.000000 8 H 2.900949 1.068076 0.000000 9 H 4.663620 3.078832 2.695327 0.000000 10 H 2.695359 4.024566 4.663637 4.993040 0.000000 11 C 4.025251 3.066142 3.424493 2.192117 3.536760 12 H 4.208628 2.853315 3.320676 2.465191 4.193420 13 H 5.089765 4.141749 4.397887 2.545674 4.216504 14 C 3.424454 3.387740 4.025245 3.536759 2.192116 15 H 3.320568 3.352849 4.208567 4.193374 2.465209 16 H 4.397846 4.494261 5.089775 4.216549 2.545649 17 O 3.323879 1.406995 2.069125 3.269934 4.726526 18 O 2.069125 2.262292 3.323879 4.726475 3.270037 19 C 3.258482 2.288030 3.258480 4.403009 4.403097 20 H 3.959950 3.044799 3.959953 4.447866 4.447952 21 H 3.835512 2.944925 3.835505 5.297724 5.297822 22 H 2.935927 3.911029 3.964984 4.299017 2.501664 23 H 3.964990 3.464433 2.935855 2.501668 4.299016 11 12 13 14 15 11 C 0.000000 12 H 1.110762 0.000000 13 H 1.111877 1.768941 0.000000 14 C 1.542807 2.188484 2.174275 0.000000 15 H 2.188487 2.304681 2.888687 1.110763 0.000000 16 H 2.174275 2.888643 2.262890 1.111876 1.768938 17 O 2.999241 2.292971 3.959335 3.548829 3.260886 18 O 3.548844 3.260939 4.577643 2.999231 2.292895 19 C 3.402960 2.685086 4.340320 3.402953 2.685040 20 H 3.066746 2.254691 3.815046 3.066745 2.254682 21 H 4.479465 3.689946 5.394029 4.479457 3.689903 22 H 4.002779 4.831266 4.676311 3.499344 4.207005 23 H 3.499343 4.207023 4.040843 4.002787 4.831226 16 17 18 19 20 16 H 0.000000 17 O 4.577618 0.000000 18 O 3.959295 2.332648 0.000000 19 C 4.340280 1.456862 1.456863 0.000000 20 H 3.815003 2.084068 2.084069 1.096467 0.000000 21 H 5.393987 2.082774 2.082774 1.098480 1.862615 22 H 4.040874 5.083584 4.486944 5.435980 5.759962 23 H 4.676379 4.486870 5.083573 5.435936 5.759924 21 22 23 21 H 0.000000 22 H 6.317008 0.000000 23 H 6.316956 2.448050 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990485 1.0035882 0.9502039 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8566789950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.462783544804E-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 0.000976132 0.000098501 0.000084792 2 6 0.007360617 0.000668423 0.004034266 3 6 0.007361026 -0.000668420 0.004034606 4 6 0.000976151 -0.000098281 0.000084987 5 6 -0.006501844 -0.000034794 -0.004456550 6 1 -0.000476599 0.000000155 -0.000308101 7 6 -0.006501915 0.000034640 -0.004456651 8 1 -0.000476575 -0.000000168 -0.000308081 9 1 0.001141007 -0.000079739 0.000660889 10 1 0.001140922 0.000079726 0.000660858 11 6 0.002346091 -0.000025754 0.001166080 12 1 0.000131713 0.000054030 -0.000456572 13 1 -0.000314305 -0.000011277 0.000357033 14 6 0.002346651 0.000025704 0.001166017 15 1 0.000131812 -0.000054002 -0.000456476 16 1 -0.000314145 0.000011248 0.000356953 17 8 -0.003669158 0.000127161 -0.001310537 18 8 -0.003668877 -0.000127185 -0.001310172 19 6 -0.001766884 0.000000017 0.000389260 20 1 0.000031720 -0.000000009 0.000000796 21 1 -0.000200639 0.000000012 0.000209747 22 1 -0.000026450 -0.000010898 -0.000071582 23 1 -0.000026452 0.000010911 -0.000071562 ------------------------------------------------------------------- Cartesian Forces: Max 0.007361026 RMS 0.002155409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003643856 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.12291 # 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 2.055141 0.730376 -0.672783 2 6 0 1.377753 1.416413 0.263115 3 6 0 1.377711 -1.416406 0.263156 4 6 0 2.055114 -0.730418 -0.672767 5 6 0 -0.846172 0.672602 -1.162232 6 1 0 -0.360587 1.450428 -1.709881 7 6 0 -0.846164 -0.672616 -1.162221 8 1 0 -0.360578 -1.450445 -1.709865 9 1 0 1.270441 -2.499410 0.220677 10 1 0 1.270529 2.499420 0.220609 11 6 0 0.761702 -0.771365 1.469236 12 1 0 -0.275002 -1.151257 1.593373 13 1 0 1.318606 -1.131955 2.361199 14 6 0 0.761691 0.771427 1.469197 15 1 0 -0.275026 1.151312 1.593257 16 1 0 1.318537 1.132070 2.361173 17 8 0 -1.725497 -1.166157 -0.180871 18 8 0 -1.725517 1.166147 -0.180895 19 6 0 -2.382778 -0.000005 0.394128 20 1 0 -2.210467 0.000007 1.476966 21 1 0 -3.432859 -0.000017 0.071584 22 1 0 2.570266 1.223783 -1.492991 23 1 0 2.570207 -1.223862 -1.492972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343654 0.000000 3 C 2.437943 2.832819 0.000000 4 C 1.460795 2.437945 1.343654 0.000000 5 C 2.942875 2.744214 3.367691 3.259678 0.000000 6 H 2.725764 2.629772 3.890154 3.415744 1.068047 7 C 3.259680 3.367704 2.744184 2.942842 1.345218 8 H 3.415732 3.890157 2.629757 2.725725 2.245669 9 H 3.441736 3.917523 1.089132 2.131499 4.056371 10 H 2.131497 1.089132 3.917524 3.441736 3.119285 11 C 2.918297 2.573057 1.500058 2.502552 3.405132 12 H 3.755739 3.330782 2.138047 3.277489 3.353513 13 H 3.635355 3.301459 2.118062 3.147797 4.511901 14 C 2.502554 1.500058 2.573059 2.918303 3.085354 15 H 3.277469 2.138045 3.330749 3.755706 2.854486 16 H 3.147830 2.118066 3.301501 3.635409 4.160704 17 O 4.258173 4.061644 3.144787 3.837297 2.262148 18 O 3.837346 3.144848 4.061624 4.258176 1.407074 19 C 4.622432 4.020571 4.020525 4.622407 2.288190 20 H 4.832211 4.044126 4.044080 4.832189 3.046153 21 H 5.586207 5.018461 5.018411 5.586178 2.943751 22 H 1.086989 2.131455 3.387748 2.181066 3.476384 23 H 2.181067 3.387749 2.131456 1.086989 3.921429 6 7 8 9 10 6 H 0.000000 7 C 2.245670 0.000000 8 H 2.900873 1.068048 0.000000 9 H 4.689193 3.119231 2.736338 0.000000 10 H 2.736369 4.056405 4.689208 4.998830 0.000000 11 C 4.037659 3.085377 3.439091 2.191770 3.537798 12 H 4.205660 2.854579 3.317863 2.467835 4.195306 13 H 5.105104 4.160734 4.415275 2.540489 4.215605 14 C 3.439054 3.405117 4.037653 3.537797 2.191769 15 H 3.317758 3.353442 4.205601 4.195262 2.467853 16 H 4.415235 4.511888 5.105112 4.215648 2.540466 17 O 3.323758 1.407074 2.069214 3.303703 4.751190 18 O 2.069214 2.262148 3.323757 4.751141 3.303803 19 C 3.258813 2.288189 3.258812 4.429799 4.429885 20 H 3.960021 3.046153 3.960024 4.465654 4.465739 21 H 3.836178 2.943749 3.836172 5.328249 5.328344 22 H 2.947594 3.921445 3.973459 4.299810 2.500598 23 H 3.973465 3.476328 2.947521 2.500601 4.299809 11 12 13 14 15 11 C 0.000000 12 H 1.111073 0.000000 13 H 1.111649 1.769044 0.000000 14 C 1.542792 2.187890 2.174554 0.000000 15 H 2.187893 2.302569 2.888375 1.111074 0.000000 16 H 2.174554 2.888333 2.264025 1.111649 1.769042 17 O 3.010793 2.291745 3.966088 3.558519 3.259150 18 O 3.558532 3.259199 4.583689 3.010783 2.291672 19 C 3.411540 2.684452 4.341765 3.411534 2.684410 20 H 3.070645 2.254990 3.810192 3.070646 2.254985 21 H 4.488068 3.689614 5.394446 4.488062 3.689574 22 H 4.003287 4.823070 4.687316 3.500019 4.198317 23 H 3.500017 4.198334 4.053342 4.003293 4.823030 16 17 18 19 20 16 H 0.000000 17 O 4.583664 0.000000 18 O 3.966048 2.332303 0.000000 19 C 4.341727 1.456898 1.456898 0.000000 20 H 3.810151 2.084120 2.084121 1.096462 0.000000 21 H 5.394405 2.082955 2.082955 1.098502 1.862617 22 H 4.053371 5.087932 4.492067 5.439808 5.759659 23 H 4.687380 4.491994 5.087920 5.439764 5.759620 21 22 23 21 H 0.000000 22 H 6.323218 0.000000 23 H 6.323166 2.447645 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939428 0.9960202 0.9444821 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3581159629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.476329694229E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000986427 0.000079029 0.000129012 2 6 0.006577290 0.000488238 0.003560025 3 6 0.006577618 -0.000488224 0.003560293 4 6 0.000986488 -0.000078845 0.000129200 5 6 -0.005780944 -0.000024738 -0.003831196 6 1 -0.000443539 -0.000000578 -0.000283632 7 6 -0.005780975 0.000024602 -0.003831251 8 1 -0.000443513 0.000000566 -0.000283609 9 1 0.001015623 -0.000048603 0.000583138 10 1 0.001015549 0.000048594 0.000583111 11 6 0.002288326 -0.000021555 0.001109928 12 1 0.000144810 0.000048423 -0.000389753 13 1 -0.000252519 -0.000010923 0.000306318 14 6 0.002288824 0.000021525 0.001109903 15 1 0.000144894 -0.000048396 -0.000389666 16 1 -0.000252379 0.000010897 0.000306257 17 8 -0.003614124 0.000099153 -0.001392608 18 8 -0.003613852 -0.000099191 -0.001392273 19 6 -0.001671431 0.000000014 0.000326647 20 1 0.000042975 -0.000000009 -0.000006621 21 1 -0.000191106 0.000000012 0.000207878 22 1 -0.000012225 -0.000007495 -0.000055562 23 1 -0.000012215 0.000007504 -0.000055538 ------------------------------------------------------------------- Cartesian Forces: Max 0.006577618 RMS 0.001942866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003886093 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.38062 # 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 2.057595 0.730485 -0.672495 2 6 0 1.392709 1.417399 0.271215 3 6 0 1.392668 -1.417393 0.271256 4 6 0 2.057568 -0.730526 -0.672479 5 6 0 -0.859309 0.672529 -1.170820 6 1 0 -0.372689 1.450365 -1.717500 7 6 0 -0.859302 -0.672544 -1.170809 8 1 0 -0.372679 -1.450382 -1.717483 9 1 0 1.297685 -2.501834 0.236301 10 1 0 1.297770 2.501844 0.236231 11 6 0 0.767162 -0.771353 1.471799 12 1 0 -0.271683 -1.150217 1.583214 13 1 0 1.312728 -1.132549 2.370218 14 6 0 0.767151 0.771414 1.471760 15 1 0 -0.271704 1.150273 1.583101 16 1 0 1.312663 1.132663 2.370190 17 8 0 -1.731984 -1.166013 -0.183434 18 8 0 -1.732004 1.166003 -0.183458 19 6 0 -2.386703 -0.000005 0.394853 20 1 0 -2.209082 0.000007 1.476838 21 1 0 -3.438370 -0.000017 0.077469 22 1 0 2.570177 1.223635 -1.494502 23 1 0 2.570118 -1.223714 -1.494483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343322 0.000000 3 C 2.438478 2.834792 0.000000 4 C 1.461011 2.438479 1.343322 0.000000 5 C 2.959733 2.775947 3.393930 3.274917 0.000000 6 H 2.741631 2.659455 3.910968 3.428483 1.068029 7 C 3.274919 3.393943 2.775918 2.959700 1.345073 8 H 3.428471 3.910970 2.659440 2.741592 2.245529 9 H 3.442566 3.920541 1.089154 2.130924 4.087688 10 H 2.130923 1.089154 3.920542 3.442566 3.158984 11 C 2.918686 2.573586 1.499976 2.502947 3.422519 12 H 3.748439 3.329293 2.136043 3.269511 3.354462 13 H 3.644698 3.303702 2.119709 3.158229 4.529349 14 C 2.502948 1.499975 2.573588 2.918691 3.104574 15 H 3.269491 2.136041 3.329261 3.748407 2.856152 16 H 3.158260 2.119712 3.303742 3.644749 4.179467 17 O 4.265771 4.079759 3.167552 3.845715 2.262019 18 O 3.845764 3.167611 4.079739 4.265773 1.407124 19 C 4.628676 4.038351 4.038305 4.628651 2.288355 20 H 4.832988 4.054063 4.054017 4.832965 3.047010 21 H 5.594794 5.038445 5.038397 5.594766 2.943144 22 H 1.087029 2.131134 3.388135 2.181108 3.488533 23 H 2.181108 3.388135 2.131135 1.087029 3.932107 6 7 8 9 10 6 H 0.000000 7 C 2.245530 0.000000 8 H 2.900747 1.068029 0.000000 9 H 4.714590 3.158932 2.777217 0.000000 10 H 2.777248 4.087721 4.714604 5.003678 0.000000 11 C 4.050544 3.104597 3.454248 2.191456 3.538642 12 H 4.203324 2.856241 3.315856 2.470619 4.197034 13 H 5.120694 4.179497 4.432934 2.535502 4.214609 14 C 3.454212 3.422504 4.050538 3.538641 2.191455 15 H 3.315753 3.354393 4.203267 4.196992 2.470638 16 H 4.432894 4.529336 5.120700 4.214651 2.535480 17 O 3.323624 1.407124 2.069271 3.337587 4.775846 18 O 2.069272 2.262019 3.323623 4.775797 3.337685 19 C 3.259119 2.288354 3.259118 4.456344 4.456428 20 H 3.959756 3.047010 3.959759 4.482807 4.482890 21 H 3.837176 2.943142 3.837170 5.358595 5.358688 22 H 2.959998 3.932123 3.982522 4.300469 2.499655 23 H 3.982530 3.488477 2.959926 2.499658 4.300468 11 12 13 14 15 11 C 0.000000 12 H 1.111373 0.000000 13 H 1.111423 1.769193 0.000000 14 C 1.542767 2.187296 2.174846 0.000000 15 H 2.187298 2.300489 2.888123 1.111373 0.000000 16 H 2.174846 2.888082 2.265212 1.111423 1.769191 17 O 3.023455 2.292112 3.973982 3.569169 3.258565 18 O 3.569181 3.258610 4.590751 3.023445 2.292041 19 C 3.420768 2.684865 4.344021 3.420762 2.684827 20 H 3.074581 2.255626 3.805780 3.074583 2.255624 21 H 4.497290 3.690277 5.395578 4.497284 3.690240 22 H 4.003720 4.814942 4.697748 3.500587 4.189667 23 H 3.500586 4.189684 4.065126 4.003725 4.814902 16 17 18 19 20 16 H 0.000000 17 O 4.590728 0.000000 18 O 3.973943 2.332016 0.000000 19 C 4.343985 1.456930 1.456931 0.000000 20 H 3.805742 2.084161 2.084162 1.096467 0.000000 21 H 5.395540 2.083115 2.083115 1.098516 1.862628 22 H 4.065153 5.092927 4.497879 5.444044 5.759118 23 H 4.697808 4.497806 5.092915 5.443999 5.759079 21 22 23 21 H 0.000000 22 H 6.330170 0.000000 23 H 6.330118 2.447349 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7891234 0.9883015 0.9385865 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8539381702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.488471523457E-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 0.001001998 0.000064516 0.000176224 2 6 0.005849385 0.000349926 0.003119461 3 6 0.005849648 -0.000349905 0.003119674 4 6 0.001002084 -0.000064365 0.000176400 5 6 -0.005126535 -0.000017606 -0.003279000 6 1 -0.000407836 -0.000000985 -0.000256571 7 6 -0.005126537 0.000017488 -0.003279024 8 1 -0.000407808 0.000000976 -0.000256547 9 1 0.000895031 -0.000024488 0.000508430 10 1 0.000894969 0.000024482 0.000508408 11 6 0.002221223 -0.000018862 0.001047589 12 1 0.000153617 0.000043270 -0.000327641 13 1 -0.000195544 -0.000010156 0.000261144 14 6 0.002221660 0.000018848 0.001047595 15 1 0.000153687 -0.000043245 -0.000327563 16 1 -0.000195422 0.000010134 0.000261098 17 8 -0.003537730 0.000073096 -0.001439332 18 8 -0.003537465 -0.000073148 -0.001439030 19 6 -0.001580125 0.000000014 0.000271185 20 1 0.000050877 -0.000000006 -0.000013390 21 1 -0.000180812 0.000000010 0.000203867 22 1 0.000000809 -0.000005234 -0.000041503 23 1 0.000000828 0.000005241 -0.000041476 ------------------------------------------------------------------- Cartesian Forces: Max 0.005849648 RMS 0.001749739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004081562 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.63833 # 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 2.060387 0.730571 -0.672047 2 6 0 1.407537 1.418180 0.279129 3 6 0 1.407497 -1.418174 0.279171 4 6 0 2.060359 -0.730611 -0.672030 5 6 0 -0.872321 0.672470 -1.179022 6 1 0 -0.385060 1.450285 -1.725140 7 6 0 -0.872313 -0.672485 -1.179011 8 1 0 -0.385049 -1.450303 -1.725122 9 1 0 1.324398 -2.503817 0.251453 10 1 0 1.324482 2.503826 0.251384 11 6 0 0.773071 -0.771337 1.474494 12 1 0 -0.267679 -1.149190 1.573744 13 1 0 1.307840 -1.133155 2.378863 14 6 0 0.773062 0.771399 1.474455 15 1 0 -0.267697 1.149247 1.573633 16 1 0 1.307777 1.133268 2.378834 17 8 0 -1.739058 -1.165901 -0.186362 18 8 0 -1.739077 1.165891 -0.186385 19 6 0 -2.390851 -0.000005 0.395522 20 1 0 -2.207329 0.000007 1.476537 21 1 0 -3.444237 -0.000016 0.083873 22 1 0 2.570482 1.223525 -1.495760 23 1 0 2.570424 -1.223604 -1.495739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343039 0.000000 3 C 2.438889 2.836354 0.000000 4 C 1.461182 2.438890 1.343039 0.000000 5 C 2.976772 2.807141 3.419750 3.290333 0.000000 6 H 2.758116 2.689150 3.931740 3.441718 1.068019 7 C 3.290335 3.419762 2.807113 2.976739 1.344955 8 H 3.441705 3.931741 2.689134 2.758076 2.245400 9 H 3.443224 3.922976 1.089172 2.130427 4.118328 10 H 2.130426 1.089172 3.922976 3.443224 3.197791 11 C 2.918997 2.573991 1.499897 2.503265 3.439919 12 H 3.741251 3.327727 2.134124 3.261667 3.355854 13 H 3.653470 3.305772 2.121290 3.168008 4.546639 14 C 2.503266 1.499896 2.573993 2.919001 3.123782 15 H 3.261647 2.134122 3.327695 3.741219 2.858320 16 H 3.168037 2.121294 3.305810 3.653518 4.198035 17 O 4.274140 4.098197 3.190795 3.854987 2.261905 18 O 3.855035 3.190852 4.098178 4.274142 1.407146 19 C 4.635403 4.056174 4.056130 4.635378 2.288524 20 H 4.833584 4.063528 4.063482 4.833561 3.047368 21 H 5.604111 5.058569 5.058521 5.604083 2.943110 22 H 1.087062 2.130859 3.388434 2.181148 3.500982 23 H 2.181148 3.388434 2.130860 1.087062 3.943083 6 7 8 9 10 6 H 0.000000 7 C 2.245401 0.000000 8 H 2.900588 1.068019 0.000000 9 H 4.739629 3.197741 2.817614 0.000000 10 H 2.817646 4.118360 4.739642 5.007643 0.000000 11 C 4.063807 3.123804 3.469838 2.191181 3.539314 12 H 4.201628 2.858407 3.314658 2.473494 4.198587 13 H 5.136429 4.198065 4.450746 2.530782 4.213558 14 C 3.469804 3.439904 4.063800 3.539313 2.191180 15 H 3.314558 3.355788 4.201573 4.198547 2.473512 16 H 4.450707 4.546625 5.136434 4.213598 2.530761 17 O 3.323488 1.407145 2.069301 3.371419 4.800395 18 O 2.069301 2.261904 3.323488 4.800347 3.371514 19 C 3.259408 2.288524 3.259407 4.482511 4.482593 20 H 3.959129 3.047368 3.959132 4.499229 4.499311 21 H 3.838550 2.943108 3.838545 5.388598 5.388689 22 H 2.973090 3.943098 3.992134 4.300995 2.498839 23 H 3.992142 3.500927 2.973017 2.498841 4.300994 11 12 13 14 15 11 C 0.000000 12 H 1.111658 0.000000 13 H 1.111203 1.769387 0.000000 14 C 1.542736 2.186701 2.175147 0.000000 15 H 2.186703 2.298437 2.887918 1.111659 0.000000 16 H 2.175146 2.887879 2.266423 1.111202 1.769385 17 O 3.037255 2.294168 3.983094 3.580808 3.259201 18 O 3.580819 3.259243 4.598892 3.037245 2.294101 19 C 3.430676 2.686391 4.347181 3.430671 2.686356 20 H 3.078598 2.256623 3.801928 3.078600 2.256624 21 H 4.507156 3.691997 5.397520 4.507151 3.691964 22 H 4.004069 4.806952 4.707537 3.501044 4.181142 23 H 3.501044 4.181159 4.076130 4.004073 4.806912 16 17 18 19 20 16 H 0.000000 17 O 4.598870 0.000000 18 O 3.983056 2.331791 0.000000 19 C 4.347147 1.456961 1.456961 0.000000 20 H 3.801893 2.084191 2.084192 1.096483 0.000000 21 H 5.397483 2.083255 2.083255 1.098521 1.862648 22 H 4.076155 5.098629 4.504452 5.448743 5.758387 23 H 4.707594 4.504379 5.098617 5.448698 5.758349 21 22 23 21 H 0.000000 22 H 6.337913 0.000000 23 H 6.337862 2.447130 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7845928 0.9804346 0.9325067 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3437376940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= 0.000267 0.000000 0.000194 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.499331186712E-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 0.001021793 0.000053306 0.000222632 2 6 0.005175726 0.000245753 0.002712605 3 6 0.005175940 -0.000245729 0.002712777 4 6 0.001021894 -0.000053182 0.000222791 5 6 -0.004535719 -0.000012543 -0.002794248 6 1 -0.000371125 -0.000001170 -0.000228501 7 6 -0.004535702 0.000012441 -0.002794251 8 1 -0.000371101 0.000001161 -0.000228481 9 1 0.000780936 -0.000006809 0.000437937 10 1 0.000780885 0.000006807 0.000437918 11 6 0.002143773 -0.000017016 0.000980546 12 1 0.000158334 0.000038499 -0.000270677 13 1 -0.000143990 -0.000009197 0.000221311 14 6 0.002144153 0.000017015 0.000980574 15 1 0.000158391 -0.000038477 -0.000270608 16 1 -0.000143884 0.000009178 0.000221276 17 8 -0.003439521 0.000050527 -0.001453019 18 8 -0.003439273 -0.000050585 -0.001452754 19 6 -0.001493390 0.000000012 0.000222051 20 1 0.000055414 -0.000000006 -0.000019499 21 1 -0.000169869 0.000000010 0.000197657 22 1 0.000013156 -0.000003764 -0.000029030 23 1 0.000013178 0.000003769 -0.000029005 ------------------------------------------------------------------- Cartesian Forces: Max 0.005175940 RMS 0.001574475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004213709 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.89603 # 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 2.063574 0.730639 -0.671407 2 6 0 1.422192 1.418786 0.286815 3 6 0 1.422152 -1.418780 0.286857 4 6 0 2.063547 -0.730679 -0.671390 5 6 0 -0.885205 0.672421 -1.186836 6 1 0 -0.397608 1.450195 -1.732703 7 6 0 -0.885197 -0.672436 -1.186825 8 1 0 -0.397597 -1.450214 -1.732684 9 1 0 1.350384 -2.505395 0.266000 10 1 0 1.350467 2.505404 0.265930 11 6 0 0.779440 -0.771321 1.477311 12 1 0 -0.262992 -1.148175 1.565057 13 1 0 1.304042 -1.133761 2.387107 14 6 0 0.779432 0.771383 1.477272 15 1 0 -0.263009 1.148233 1.564948 16 1 0 1.303983 1.133873 2.387077 17 8 0 -1.746731 -1.165821 -0.189641 18 8 0 -1.746750 1.165811 -0.189664 19 6 0 -2.395241 -0.000005 0.396129 20 1 0 -2.205253 0.000007 1.476053 21 1 0 -3.450465 -0.000016 0.090770 22 1 0 2.571257 1.223442 -1.496736 23 1 0 2.571200 -1.223521 -1.496715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342798 0.000000 3 C 2.439199 2.837566 0.000000 4 C 1.461318 2.439200 1.342798 0.000000 5 C 2.994053 2.837743 3.445111 3.305981 0.000000 6 H 2.775163 2.718660 3.952363 3.455414 1.068014 7 C 3.305984 3.445123 2.837715 2.994020 1.344857 8 H 3.455400 3.952363 2.718643 2.775123 2.245282 9 H 3.443732 3.924894 1.089183 2.130004 4.148145 10 H 2.130003 1.089183 3.924894 3.443732 3.235519 11 C 2.919224 2.574292 1.499820 2.503497 3.457327 12 H 3.734250 3.326115 2.132307 3.254041 3.357772 13 H 3.661609 3.307671 2.122790 3.177063 4.563788 14 C 2.503498 1.499820 2.574294 2.919228 3.142973 15 H 3.254022 2.132305 3.326084 3.734218 2.861091 16 H 3.177090 2.122793 3.307707 3.661655 4.216436 17 O 4.283349 4.116950 3.214477 3.865184 2.261804 18 O 3.865232 3.214533 4.116931 4.283351 1.407141 19 C 4.642683 4.074029 4.073985 4.642658 2.288699 20 H 4.834076 4.072540 4.072494 4.834053 3.047236 21 H 5.614214 5.078801 5.078753 5.614186 2.943638 22 H 1.087091 2.130625 3.388655 2.181183 3.513800 23 H 2.181183 3.388656 2.130626 1.087091 3.954410 6 7 8 9 10 6 H 0.000000 7 C 2.245282 0.000000 8 H 2.900409 1.068014 0.000000 9 H 4.764136 3.235469 2.857199 0.000000 10 H 2.857230 4.148175 4.764147 5.010799 0.000000 11 C 4.077348 3.142994 3.485740 2.190950 3.539837 12 H 4.200580 2.861175 3.314279 2.476404 4.199955 13 H 5.152211 4.216465 4.468602 2.526386 4.212490 14 C 3.485706 3.457313 4.077341 3.539836 2.190950 15 H 3.314182 3.357709 4.200526 4.199917 2.476422 16 H 4.468563 4.563774 5.152214 4.212528 2.526366 17 O 3.323358 1.407140 2.069305 3.405025 4.824735 18 O 2.069306 2.261803 3.323358 4.824689 3.405118 19 C 3.259684 2.288698 3.259683 4.508173 4.508254 20 H 3.958124 3.047236 3.958126 4.514845 4.514926 21 H 3.840325 2.943637 3.840321 5.418098 5.418187 22 H 2.986848 3.954425 4.002275 4.301395 2.498149 23 H 4.002284 3.513745 2.986775 2.498151 4.301394 11 12 13 14 15 11 C 0.000000 12 H 1.111928 0.000000 13 H 1.110990 1.769624 0.000000 14 C 1.542704 2.186105 2.175451 0.000000 15 H 2.186108 2.296408 2.887748 1.111928 0.000000 16 H 2.175451 2.887710 2.267634 1.110990 1.769622 17 O 3.052196 2.297990 3.993479 3.593446 3.261113 18 O 3.593455 3.261152 4.608157 3.052186 2.297925 19 C 3.441291 2.689084 4.351332 3.441287 2.689052 20 H 3.082749 2.258013 3.798763 3.082753 2.258017 21 H 4.517688 3.694831 5.400359 4.517684 3.694801 22 H 4.004328 4.799179 4.716618 3.501388 4.172844 23 H 3.501388 4.172861 4.086297 4.004332 4.799139 16 17 18 19 20 16 H 0.000000 17 O 4.608137 0.000000 18 O 3.993442 2.331631 0.000000 19 C 4.351299 1.456990 1.456990 0.000000 20 H 3.798730 2.084211 2.084212 1.096509 0.000000 21 H 5.400324 2.083372 2.083372 1.098518 1.862676 22 H 4.086320 5.105105 4.511867 5.453977 5.757545 23 H 4.716671 4.511795 5.105093 5.453933 5.757506 21 22 23 21 H 0.000000 22 H 6.346508 0.000000 23 H 6.346457 2.446964 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803545 0.9724242 0.9262358 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8272417162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.509025416246E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.42D-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 0.001044210 0.000044213 0.000265042 2 6 0.004555425 0.000168831 0.002339536 3 6 0.004555597 -0.000168804 0.002339674 4 6 0.001044315 -0.000044111 0.000265182 5 6 -0.004004839 -0.000008913 -0.002370698 6 1 -0.000334664 -0.000001204 -0.000200627 7 6 -0.004004822 0.000008823 -0.002370697 8 1 -0.000334642 0.000001197 -0.000200609 9 1 0.000674568 0.000005202 0.000372516 10 1 0.000674524 -0.000005203 0.000372500 11 6 0.002055278 -0.000015512 0.000909903 12 1 0.000159263 0.000034020 -0.000219195 13 1 -0.000098303 -0.000008175 0.000186512 14 6 0.002055602 0.000015519 0.000909942 15 1 0.000159310 -0.000034000 -0.000219135 16 1 -0.000098213 0.000008158 0.000186487 17 8 -0.003319869 0.000032165 -0.001436648 18 8 -0.003319641 -0.000032226 -0.001436415 19 6 -0.001411422 0.000000011 0.000178314 20 1 0.000056694 -0.000000005 -0.000024920 21 1 -0.000158435 0.000000009 0.000189245 22 1 0.000025020 -0.000002816 -0.000017966 23 1 0.000025044 0.000002821 -0.000017942 ------------------------------------------------------------------- Cartesian Forces: Max 0.004555597 RMS 0.001415499 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 = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004267682 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 5.15372 # 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 2.067223 0.730693 -0.670548 2 6 0 1.436622 1.419248 0.294228 3 6 0 1.436583 -1.419241 0.294270 4 6 0 2.067196 -0.730733 -0.670531 5 6 0 -0.897960 0.672381 -1.194258 6 1 0 -0.410249 1.450101 -1.740100 7 6 0 -0.897952 -0.672396 -1.194247 8 1 0 -0.410236 -1.450120 -1.740081 9 1 0 1.375455 -2.506615 0.279813 10 1 0 1.375536 2.506624 0.279742 11 6 0 0.786266 -0.771307 1.480234 12 1 0 -0.257638 -1.147174 1.557241 13 1 0 1.301418 -1.134355 2.394928 14 6 0 0.786259 0.771368 1.480195 15 1 0 -0.257653 1.147232 1.557134 16 1 0 1.301362 1.134467 2.394896 17 8 0 -1.755006 -1.165772 -0.193248 18 8 0 -1.755025 1.165762 -0.193270 19 6 0 -2.399896 -0.000005 0.396669 20 1 0 -2.202924 0.000007 1.475376 21 1 0 -3.457052 -0.000016 0.098113 22 1 0 2.572591 1.223377 -1.497400 23 1 0 2.572535 -1.223455 -1.497378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342593 0.000000 3 C 2.439425 2.838488 0.000000 4 C 1.461426 2.439426 1.342593 0.000000 5 C 3.011640 2.867695 3.469969 3.321922 0.000000 6 H 2.792732 2.747795 3.972729 3.469546 1.068015 7 C 3.321924 3.469981 2.867667 3.011608 1.344777 8 H 3.469531 3.972728 2.747778 2.792692 2.245174 9 H 3.444110 3.926366 1.089187 2.129652 4.176999 10 H 2.129651 1.089187 3.926366 3.444110 3.271988 11 C 2.919369 2.574510 1.499747 2.503641 3.474731 12 H 3.727520 3.324491 2.130610 3.246728 3.360288 13 H 3.669061 3.309397 2.124192 3.185336 4.580809 14 C 2.503642 1.499747 2.574511 2.919372 3.162134 15 H 3.246709 2.130609 3.324461 3.727488 2.864548 16 H 3.185361 2.124195 3.309432 3.669103 4.234686 17 O 4.293464 4.135995 3.238544 3.876376 2.261715 18 O 3.876423 3.238598 4.135976 4.293465 1.407111 19 C 4.650593 4.091899 4.091856 4.650568 2.288878 20 H 4.834568 4.081134 4.081089 4.834545 3.046632 21 H 5.625157 5.099100 5.099053 5.625129 2.944706 22 H 1.087115 2.130428 3.388809 2.181211 3.527069 23 H 2.181212 3.388809 2.130428 1.087115 3.966158 6 7 8 9 10 6 H 0.000000 7 C 2.245174 0.000000 8 H 2.900221 1.068015 0.000000 9 H 4.787943 3.271940 2.895661 0.000000 10 H 2.895692 4.177028 4.787953 5.013239 0.000000 11 C 4.091070 3.162155 3.501833 2.190765 3.540233 12 H 4.200189 2.864629 3.314724 2.479294 4.201131 13 H 5.167947 4.234715 4.486398 2.522358 4.211441 14 C 3.501801 3.474718 4.091062 3.540233 2.190764 15 H 3.314630 3.360227 4.200137 4.201094 2.479311 16 H 4.486361 4.580795 5.167949 4.211478 2.522339 17 O 3.323239 1.407111 2.069288 3.438232 4.848764 18 O 2.069289 2.261715 3.323239 4.848718 3.438323 19 C 3.259952 2.288877 3.259951 4.533214 4.533293 20 H 3.956735 3.046632 3.956736 4.529605 4.529685 21 H 3.842509 2.944704 3.842505 5.446943 5.447030 22 H 3.001274 3.966173 4.012946 4.301682 2.497579 23 H 4.012956 3.527015 3.001201 2.497581 4.301681 11 12 13 14 15 11 C 0.000000 12 H 1.112179 0.000000 13 H 1.110788 1.769898 0.000000 14 C 1.542675 2.185512 2.175755 0.000000 15 H 2.185514 2.294406 2.887601 1.112180 0.000000 16 H 2.175754 2.887566 2.268823 1.110788 1.769897 17 O 3.068259 2.303621 4.005168 3.607070 3.264337 18 O 3.607078 3.264372 4.618566 3.068249 2.303558 19 C 3.452629 2.692989 4.356548 3.452626 2.692960 20 H 3.087103 2.259837 3.796415 3.087108 2.259843 21 H 4.528896 3.698821 5.404177 4.528893 3.698794 22 H 4.004501 4.791716 4.724934 3.501624 4.164884 23 H 3.501624 4.164901 4.095574 4.004504 4.791677 16 17 18 19 20 16 H 0.000000 17 O 4.618547 0.000000 18 O 4.005132 2.331534 0.000000 19 C 4.356518 1.457016 1.457017 0.000000 20 H 3.796385 2.084221 2.084222 1.096543 0.000000 21 H 5.404144 2.083468 2.083468 1.098506 1.862711 22 H 4.095595 5.112431 4.520214 5.459834 5.756699 23 H 4.724985 4.520144 5.112419 5.459791 5.756661 21 22 23 21 H 0.000000 22 H 6.356017 0.000000 23 H 6.355967 2.446832 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7764136 0.9642779 0.9197701 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3043728004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= 0.000326 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.517664566506E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.18D-07 Max=5.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001067135 0.000036447 0.000300994 2 6 0.003987801 0.000113231 0.002000283 3 6 0.003987939 -0.000113204 0.002000394 4 6 0.001067240 -0.000036365 0.000301117 5 6 -0.003529689 -0.000006300 -0.002002030 6 1 -0.000299391 -0.000001139 -0.000173820 7 6 -0.003529676 0.000006222 -0.002002029 8 1 -0.000299372 0.000001133 -0.000173805 9 1 0.000576801 0.000012436 0.000312777 10 1 0.000576764 -0.000012435 0.000312762 11 6 0.001955599 -0.000014043 0.000836503 12 1 0.000156815 0.000029763 -0.000173450 13 1 -0.000058780 -0.000007158 0.000156362 14 6 0.001955870 0.000014056 0.000836547 15 1 0.000156852 -0.000029745 -0.000173398 16 1 -0.000058704 0.000007145 0.000156344 17 8 -0.003180061 0.000018089 -0.001393740 18 8 -0.003179855 -0.000018150 -0.001393540 19 6 -0.001334297 0.000000010 0.000139080 20 1 0.000054928 -0.000000005 -0.000029602 21 1 -0.000146715 0.000000008 0.000178710 22 1 0.000036386 -0.000002192 -0.000008241 23 1 0.000036412 0.000002196 -0.000008219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003987939 RMS 0.001271293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004234259 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.41141 # 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 2.071398 0.730736 -0.669450 2 6 0 1.450778 1.419590 0.301322 3 6 0 1.450739 -1.419584 0.301366 4 6 0 2.071372 -0.730776 -0.669432 5 6 0 -0.910584 0.672347 -1.201284 6 1 0 -0.422906 1.450006 -1.747252 7 6 0 -0.910577 -0.672364 -1.201273 8 1 0 -0.422893 -1.450025 -1.747232 9 1 0 1.399437 -2.507527 0.292778 10 1 0 1.399517 2.507535 0.292706 11 6 0 0.793534 -0.771295 1.483243 12 1 0 -0.251647 -1.146190 1.550364 13 1 0 1.300028 -1.134928 2.402301 14 6 0 0.793528 0.771357 1.483205 15 1 0 -0.251660 1.146249 1.550259 16 1 0 1.299974 1.135040 2.402269 17 8 0 -1.763876 -1.165752 -0.197148 18 8 0 -1.763893 1.165741 -0.197170 19 6 0 -2.404840 -0.000005 0.397132 20 1 0 -2.200438 0.000006 1.474499 21 1 0 -3.463997 -0.000015 0.105826 22 1 0 2.574585 1.223322 -1.497718 23 1 0 2.574530 -1.223401 -1.497695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342420 0.000000 3 C 2.439585 2.839174 0.000000 4 C 1.461511 2.439585 1.342420 0.000000 5 C 3.029600 2.896934 3.494278 3.338216 0.000000 6 H 2.810794 2.776378 3.992734 3.484096 1.068019 7 C 3.338218 3.494289 2.896907 3.029568 1.344711 8 H 3.484081 3.992732 2.776360 2.810752 2.245076 9 H 3.444380 3.927462 1.089186 2.129363 4.204761 10 H 2.129363 1.089186 3.927462 3.444381 3.307036 11 C 2.919438 2.574662 1.499677 2.503702 3.492107 12 H 3.721151 3.322888 2.129051 3.239828 3.363456 13 H 3.675782 3.310952 2.125482 3.192782 4.597703 14 C 2.503702 1.499677 2.574663 2.919441 3.181239 15 H 3.239808 2.129049 3.322859 3.721119 2.868754 16 H 3.192806 2.125485 3.310985 3.675822 4.252792 17 O 4.304539 4.155293 3.262927 3.888622 2.261637 18 O 3.888668 3.262981 4.155274 4.304541 1.407060 19 C 4.659215 4.109771 4.109728 4.659191 2.289059 20 H 4.835191 4.089369 4.089324 4.835168 3.045583 21 H 5.636990 5.119425 5.119379 5.636963 2.946273 22 H 1.087137 2.130261 3.388906 2.181233 3.540883 23 H 2.181233 3.388906 2.130261 1.087137 3.978409 6 7 8 9 10 6 H 0.000000 7 C 2.245076 0.000000 8 H 2.900030 1.068019 0.000000 9 H 4.810896 3.306989 2.932718 0.000000 10 H 2.932750 4.204790 4.810905 5.015062 0.000000 11 C 4.104875 3.181259 3.518002 2.190623 3.540525 12 H 4.200456 2.868833 3.315988 2.482104 4.202113 13 H 5.183549 4.252821 4.504039 2.518730 4.210443 14 C 3.517972 3.492094 4.104867 3.540525 2.190622 15 H 3.315897 3.363398 4.200405 4.202077 2.482121 16 H 4.504003 4.597690 5.183549 4.210479 2.518711 17 O 3.323132 1.407060 2.069253 3.470870 4.872376 18 O 2.069253 2.261637 3.323132 4.872331 3.470958 19 C 3.260211 2.289058 3.260210 4.557530 4.557608 20 H 3.954971 3.045583 3.954972 4.543489 4.543568 21 H 3.845087 2.946271 3.845083 5.474994 5.475080 22 H 3.016389 3.978424 4.024166 4.301869 2.497120 23 H 4.024177 3.540830 3.016317 2.497121 4.301869 11 12 13 14 15 11 C 0.000000 12 H 1.112410 0.000000 13 H 1.110600 1.770203 0.000000 14 C 1.542651 2.184922 2.176052 0.000000 15 H 2.184924 2.292438 2.887469 1.112411 0.000000 16 H 2.176052 2.887435 2.269968 1.110600 1.770202 17 O 3.085394 2.311064 4.018158 3.621641 3.268879 18 O 3.621648 3.268912 4.630112 3.085385 2.311004 19 C 3.464697 2.698133 4.362889 3.464695 2.698107 20 H 3.091740 2.262147 3.795017 3.091746 2.262156 21 H 4.540785 3.703998 5.409045 4.540783 3.703974 22 H 4.004593 4.784661 4.732441 3.501762 4.157375 23 H 3.501762 4.157391 4.103919 4.004596 4.784622 16 17 18 19 20 16 H 0.000000 17 O 4.630095 0.000000 18 O 4.018122 2.331493 0.000000 19 C 4.362860 1.457041 1.457041 0.000000 20 H 3.794990 2.084222 2.084223 1.096585 0.000000 21 H 5.409013 2.083542 2.083542 1.098487 1.862753 22 H 4.103940 5.120683 4.529585 5.466412 5.755990 23 H 4.732488 4.529515 5.120672 5.466369 5.755952 21 22 23 21 H 0.000000 22 H 6.366505 0.000000 23 H 6.366456 2.446723 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727769 0.9560069 0.9131109 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7753002636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= 0.000356 0.000000 0.000217 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.525352060226E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.00D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001088090 0.000029531 0.000328831 2 6 0.003472284 0.000074036 0.001694713 3 6 0.003472398 -0.000074009 0.001694803 4 6 0.001088188 -0.000029463 0.000328937 5 6 -0.003105772 -0.000004400 -0.001682079 6 1 -0.000265974 -0.000001018 -0.000148689 7 6 -0.003105768 0.000004332 -0.001682083 8 1 -0.000265961 0.000001012 -0.000148678 9 1 0.000488234 0.000015843 0.000259115 10 1 0.000488204 -0.000015841 0.000259102 11 6 0.001845294 -0.000012446 0.000761043 12 1 0.000151488 0.000025698 -0.000133614 13 1 -0.000025582 -0.000006185 0.000130427 14 6 0.001845517 0.000012462 0.000761088 15 1 0.000151517 -0.000025682 -0.000133571 16 1 -0.000025519 0.000006175 0.000130414 17 8 -0.003022239 0.000007992 -0.001328291 18 8 -0.003022052 -0.000008048 -0.001328116 19 6 -0.001262027 0.000000007 0.000103561 20 1 0.000050432 -0.000000004 -0.000033461 21 1 -0.000134969 0.000000007 0.000166213 22 1 0.000047098 -0.000001758 0.000000159 23 1 0.000047121 0.000001761 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.003472398 RMS 0.001140456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004112895 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.66910 # 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 2.076166 0.730769 -0.668098 2 6 0 1.464610 1.419839 0.308056 3 6 0 1.464572 -1.419832 0.308100 4 6 0 2.076141 -0.730809 -0.668080 5 6 0 -0.923076 0.672320 -1.207907 6 1 0 -0.435514 1.449912 -1.754086 7 6 0 -0.923068 -0.672336 -1.207896 8 1 0 -0.435500 -1.449932 -1.754065 9 1 0 1.422181 -2.508181 0.304795 10 1 0 1.422259 2.508190 0.304723 11 6 0 0.801216 -0.771286 1.486310 12 1 0 -0.245064 -1.145229 1.544470 13 1 0 1.299898 -1.135469 2.409207 14 6 0 0.801211 0.771348 1.486272 15 1 0 -0.245075 1.145289 1.544367 16 1 0 1.299848 1.135580 2.409173 17 8 0 -1.773318 -1.165755 -0.201299 18 8 0 -1.773335 1.165745 -0.201320 19 6 0 -2.410102 -0.000005 0.397505 20 1 0 -2.197919 0.000006 1.473416 21 1 0 -3.471295 -0.000015 0.113808 22 1 0 2.577342 1.223274 -1.497658 23 1 0 2.577288 -1.223353 -1.497634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342272 0.000000 3 C 2.439692 2.839671 0.000000 4 C 1.461578 2.439692 1.342272 0.000000 5 C 3.047993 2.925402 3.517988 3.354919 0.000000 6 H 2.829324 2.804248 4.012278 3.499052 1.068025 7 C 3.354921 3.517999 2.925375 3.047962 1.344657 8 H 3.499036 4.012275 2.804230 2.829283 2.244988 9 H 3.444563 3.928251 1.089179 2.129131 4.231322 10 H 2.129131 1.089179 3.928251 3.444564 3.340518 11 C 2.919442 2.574763 1.499611 2.503690 3.509414 12 H 3.715231 3.321338 2.127645 3.233437 3.367308 13 H 3.681745 3.312335 2.126648 3.199374 4.614458 14 C 2.503691 1.499611 2.574764 2.919444 3.200245 15 H 3.233418 2.127643 3.321309 3.715199 2.873742 16 H 3.199397 2.126650 3.312367 3.681783 4.270745 17 O 4.316623 4.174796 3.287548 3.901973 2.261568 18 O 3.902018 3.287601 4.174776 4.316624 1.406991 19 C 4.668634 4.127633 4.127590 4.668610 2.289239 20 H 4.836103 4.097329 4.097284 4.836080 3.044129 21 H 5.649757 5.139735 5.139690 5.649730 2.948285 22 H 1.087156 2.130121 3.388957 2.181248 3.555338 23 H 2.181248 3.388957 2.130121 1.087156 3.991248 6 7 8 9 10 6 H 0.000000 7 C 2.244988 0.000000 8 H 2.899844 1.068025 0.000000 9 H 4.832859 3.340472 2.968127 0.000000 10 H 2.968158 4.231350 4.832867 5.016371 0.000000 11 C 4.118664 3.200265 3.534128 2.190521 3.540735 12 H 4.201369 2.873818 3.318048 2.484781 4.202905 13 H 5.198929 4.270773 4.521430 2.515520 4.209522 14 C 3.534099 3.509402 4.118655 3.540735 2.190520 15 H 3.317959 3.367252 4.201320 4.202871 2.484798 16 H 4.521395 4.614445 5.198929 4.209557 2.515503 17 O 3.323038 1.406991 2.069202 3.502778 4.895471 18 O 2.069202 2.261568 3.323038 4.895427 3.502864 19 C 3.260460 2.289238 3.260459 4.581041 4.581117 20 H 3.952855 3.044129 3.952856 4.556512 4.556590 21 H 3.848023 2.948284 3.848020 5.502134 5.502218 22 H 3.032231 3.991262 4.035963 4.301976 2.496758 23 H 4.035975 3.555286 3.032159 2.496759 4.301975 11 12 13 14 15 11 C 0.000000 12 H 1.112618 0.000000 13 H 1.110428 1.770530 0.000000 14 C 1.542634 2.184341 2.176339 0.000000 15 H 2.184343 2.290518 2.887343 1.112619 0.000000 16 H 2.176338 2.887310 2.271050 1.110428 1.770528 17 O 3.103523 2.320277 4.032408 3.637095 3.274721 18 O 3.637100 3.274751 4.642757 3.103514 2.320219 19 C 3.477490 2.704525 4.370392 3.477488 2.704502 20 H 3.096751 2.265006 3.794698 3.096758 2.265017 21 H 4.553348 3.710374 5.415016 4.553346 3.710352 22 H 4.004617 4.778109 4.739106 3.501816 4.150426 23 H 3.501816 4.150442 4.111308 4.004619 4.778071 16 17 18 19 20 16 H 0.000000 17 O 4.642742 0.000000 18 O 4.032373 2.331500 0.000000 19 C 4.370365 1.457064 1.457064 0.000000 20 H 3.794672 2.084215 2.084216 1.096634 0.000000 21 H 5.414987 2.083595 2.083595 1.098460 1.862799 22 H 4.111327 5.129937 4.540065 5.473815 5.755587 23 H 4.739152 4.539997 5.129925 5.473773 5.755549 21 22 23 21 H 0.000000 22 H 6.378030 0.000000 23 H 6.377982 2.446627 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694528 0.9476262 0.9062635 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2404812413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.532184107118E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001104455 0.000023240 0.000347699 2 6 0.003008292 0.000047223 0.001422434 3 6 0.003008383 -0.000047197 0.001422507 4 6 0.001104545 -0.000023184 0.000347788 5 6 -0.002728508 -0.000003002 -0.001405062 6 1 -0.000234856 -0.000000866 -0.000125606 7 6 -0.002728502 0.000002945 -0.001405066 8 1 -0.000234845 0.000000861 -0.000125599 9 1 0.000409223 0.000016390 0.000211719 10 1 0.000409198 -0.000016387 0.000211708 11 6 0.001725604 -0.000010710 0.000684205 12 1 0.000143843 0.000021829 -0.000099779 13 1 0.000001282 -0.000005277 0.000108234 14 6 0.001725782 0.000010726 0.000684246 15 1 0.000143866 -0.000021816 -0.000099744 16 1 0.000001334 0.000005269 0.000108226 17 8 -0.002849311 0.000001329 -0.001244646 18 8 -0.002849142 -0.000001383 -0.001244494 19 6 -0.001194581 0.000000005 0.000071143 20 1 0.000043603 -0.000000004 -0.000036393 21 1 -0.000123494 0.000000006 0.000152009 22 1 0.000056903 -0.000001433 0.000007227 23 1 0.000056925 0.000001435 0.000007244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008383 RMS 0.001021733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003916197 at pt 47 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.92678 # 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 2.081586 0.730795 -0.666485 2 6 0 1.478080 1.420015 0.314391 3 6 0 1.478042 -1.420008 0.314435 4 6 0 2.081560 -0.730835 -0.666466 5 6 0 -0.935430 0.672298 -1.214117 6 1 0 -0.448016 1.449823 -1.760539 7 6 0 -0.935422 -0.672314 -1.214106 8 1 0 -0.448002 -1.449843 -1.760518 9 1 0 1.443570 -2.508631 0.315790 10 1 0 1.443647 2.508639 0.315717 11 6 0 0.809268 -0.771280 1.489400 12 1 0 -0.237951 -1.144302 1.539568 13 1 0 1.301017 -1.135970 2.415627 14 6 0 0.809263 0.771342 1.489362 15 1 0 -0.237960 1.144362 1.539467 16 1 0 1.300969 1.136080 2.415592 17 8 0 -1.783300 -1.165778 -0.205648 18 8 0 -1.783317 1.165768 -0.205669 19 6 0 -2.415713 -0.000005 0.397774 20 1 0 -2.195515 0.000006 1.472126 21 1 0 -3.478940 -0.000014 0.121930 22 1 0 2.580964 1.223231 -1.497193 23 1 0 2.580911 -1.223309 -1.497168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342148 0.000000 3 C 2.439759 2.840023 0.000000 4 C 1.461630 2.439759 1.342148 0.000000 5 C 3.066872 2.953040 3.541054 3.372081 0.000000 6 H 2.848305 2.831267 4.031272 3.514402 1.068033 7 C 3.372083 3.541065 2.953014 3.066841 1.344612 8 H 3.514385 4.031269 2.831248 2.848264 2.244910 9 H 3.444678 3.928798 1.089169 2.128948 4.256591 10 H 2.128947 1.089169 3.928798 3.444678 3.372321 11 C 2.919394 2.574826 1.499550 2.503622 3.526598 12 H 3.709839 3.319871 2.126405 3.227642 3.371838 13 H 3.686938 3.313548 2.127680 3.205102 4.631044 14 C 2.503622 1.499550 2.574827 2.919396 3.219093 15 H 3.227623 2.126403 3.319843 3.709808 2.879502 16 H 3.205124 2.127683 3.313579 3.686974 4.288515 17 O 4.329746 4.194445 3.312321 3.916462 2.261508 18 O 3.916506 3.312373 4.194425 4.329747 1.406909 19 C 4.678933 4.145484 4.145442 4.678909 2.289415 20 H 4.837489 4.105128 4.105083 4.837466 3.042316 21 H 5.663491 5.159998 5.159953 5.663465 2.950673 22 H 1.087174 2.130003 3.388974 2.181258 3.570530 23 H 2.181258 3.388974 2.130003 1.087174 4.004759 6 7 8 9 10 6 H 0.000000 7 C 2.244910 0.000000 8 H 2.899666 1.068034 0.000000 9 H 4.853720 3.372276 3.001688 0.000000 10 H 3.001720 4.256618 4.853727 5.017270 0.000000 11 C 4.132332 3.219112 3.550091 2.190453 3.540881 12 H 4.202894 2.879576 3.320850 2.487275 4.203517 13 H 5.214001 4.288543 4.538477 2.512734 4.208698 14 C 3.550063 3.526586 4.132324 3.540881 2.190453 15 H 3.320763 3.371784 4.202846 4.203484 2.487291 16 H 4.538442 4.631031 5.214000 4.208731 2.512718 17 O 3.322957 1.406908 2.069139 3.533814 4.917962 18 O 2.069139 2.261508 3.322957 4.917918 3.533899 19 C 3.260697 2.289414 3.260697 4.603693 4.603769 20 H 3.950423 3.042316 3.950424 4.568732 4.568809 21 H 3.851262 2.950672 3.851260 5.528277 5.528360 22 H 3.048838 4.004772 4.048370 4.302019 2.496479 23 H 4.048382 3.570478 3.048767 2.496480 4.302018 11 12 13 14 15 11 C 0.000000 12 H 1.112802 0.000000 13 H 1.110276 1.770867 0.000000 14 C 1.542622 2.183774 2.176609 0.000000 15 H 2.183776 2.288664 2.887216 1.112803 0.000000 16 H 2.176609 2.887184 2.272049 1.110275 1.770866 17 O 3.122535 2.331168 4.047837 3.653338 3.281806 18 O 3.653342 3.281833 4.656425 3.122526 2.331112 19 C 3.490991 2.712150 4.379067 3.490990 2.712130 20 H 3.102241 2.268490 3.795572 3.102249 2.268503 21 H 4.566569 3.717943 5.422124 4.566569 3.717924 22 H 4.004587 4.772149 4.744919 3.501805 4.144134 23 H 3.501804 4.144151 4.117732 4.004589 4.772111 16 17 18 19 20 16 H 0.000000 17 O 4.656411 0.000000 18 O 4.047803 2.331546 0.000000 19 C 4.379042 1.457083 1.457084 0.000000 20 H 3.795549 2.084202 2.084203 1.096686 0.000000 21 H 5.422096 2.083629 2.083629 1.098427 1.862850 22 H 4.117751 5.140258 4.551734 5.482151 5.755682 23 H 4.744962 4.551666 5.140247 5.482110 5.755644 21 22 23 21 H 0.000000 22 H 6.390643 0.000000 23 H 6.390596 2.446541 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664520 0.9391543 0.8992381 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7006832859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= 0.000410 0.000000 0.000230 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.538249585460E-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 0.001113766 0.000017547 0.000357439 2 6 0.002594964 0.000029560 0.001182706 3 6 0.002595037 -0.000029536 0.001182766 4 6 0.001113845 -0.000017501 0.000357511 5 6 -0.002393396 -0.000001970 -0.001165677 6 1 -0.000206273 -0.000000703 -0.000104757 7 6 -0.002393398 0.000001921 -0.001165683 8 1 -0.000206266 0.000000699 -0.000104751 9 1 0.000339901 0.000015007 0.000170614 10 1 0.000339881 -0.000015004 0.000170605 11 6 0.001598376 -0.000008902 0.000606676 12 1 0.000134474 0.000018211 -0.000071898 13 1 0.000021972 -0.000004430 0.000089314 14 6 0.001598514 0.000008920 0.000606709 15 1 0.000134491 -0.000018200 -0.000071870 16 1 0.000022013 0.000004424 0.000089307 17 8 -0.002664790 -0.000002554 -0.001147326 18 8 -0.002664641 0.000002504 -0.001147195 19 6 -0.001131885 0.000000005 0.000041381 20 1 0.000034914 -0.000000003 -0.000038290 21 1 -0.000112595 0.000000006 0.000136434 22 1 0.000065539 -0.000001161 0.000012986 23 1 0.000065558 0.000001163 0.000012999 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664790 RMS 0.000914030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003670235 at pt 47 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.18447 # 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 2.087706 0.730815 -0.664613 2 6 0 1.491159 1.420137 0.320296 3 6 0 1.491122 -1.420130 0.320340 4 6 0 2.087681 -0.730855 -0.664594 5 6 0 -0.947639 0.672280 -1.219901 6 1 0 -0.460361 1.449740 -1.766556 7 6 0 -0.947631 -0.672297 -1.219890 8 1 0 -0.460346 -1.449760 -1.766535 9 1 0 1.463535 -2.508924 0.325718 10 1 0 1.463611 2.508932 0.325644 11 6 0 0.817633 -0.771277 1.492469 12 1 0 -0.230380 -1.143416 1.535625 13 1 0 1.303328 -1.136422 2.421548 14 6 0 0.817629 0.771339 1.492431 15 1 0 -0.230388 1.143476 1.535525 16 1 0 1.303282 1.136531 2.421513 17 8 0 -1.793778 -1.165816 -0.210136 18 8 0 -1.793794 1.165805 -0.210156 19 6 0 -2.421708 -0.000005 0.397919 20 1 0 -2.193401 0.000006 1.470633 21 1 0 -3.486929 -0.000014 0.130040 22 1 0 2.585542 1.223192 -1.496303 23 1 0 2.585490 -1.223270 -1.496277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.439797 2.840267 0.000000 4 C 1.461670 2.439797 1.342042 0.000000 5 C 3.086274 2.979804 3.563436 3.389737 0.000000 6 H 2.867713 2.857317 4.049639 3.530132 1.068043 7 C 3.389738 3.563446 2.979778 3.086244 1.344576 8 H 3.530115 4.049635 2.857298 2.867672 2.244842 9 H 3.444743 3.929162 1.089157 2.128804 4.280509 10 H 2.128803 1.089157 3.929162 3.444743 3.402371 11 C 2.919309 2.574864 1.499494 2.503512 3.543585 12 H 3.705038 3.318513 2.125337 3.222511 3.377001 13 H 3.691370 3.314594 2.128575 3.209979 4.647408 14 C 2.503512 1.499494 2.574865 2.919310 3.237704 15 H 3.222492 2.125335 3.318486 3.705008 2.885974 16 H 3.210000 2.128578 3.314623 3.691404 4.306050 17 O 4.343924 4.214182 3.337162 3.932105 2.261454 18 O 3.932148 3.337212 4.214162 4.343925 1.406816 19 C 4.690191 4.163336 4.163294 4.690167 2.289583 20 H 4.839549 4.112911 4.112867 4.839526 3.040206 21 H 5.678216 5.180192 5.180148 5.678191 2.953357 22 H 1.087191 2.129904 3.388967 2.181262 3.586539 23 H 2.181262 3.388967 2.129904 1.087191 4.019016 6 7 8 9 10 6 H 0.000000 7 C 2.244842 0.000000 8 H 2.899500 1.068043 0.000000 9 H 4.873398 3.402327 3.033260 0.000000 10 H 3.033291 4.280535 4.873404 5.017856 0.000000 11 C 4.145773 3.237723 3.565764 2.190414 3.540980 12 H 4.204967 2.886047 3.324303 2.489546 4.203963 13 H 5.228676 4.306077 4.555081 2.510365 4.207982 14 C 3.565737 3.543574 4.145764 3.540980 2.190414 15 H 3.324218 3.376949 4.204920 4.203931 2.489561 16 H 4.555047 4.647396 5.228674 4.208014 2.510349 17 O 3.322887 1.406816 2.069068 3.563870 4.939779 18 O 2.069068 2.261454 3.322887 4.939736 3.563953 19 C 3.260920 2.289583 3.260919 4.625474 4.625548 20 H 3.947727 3.040206 3.947728 4.580256 4.580333 21 H 3.854734 2.953356 3.854733 5.553379 5.553460 22 H 3.066249 4.019028 4.061420 4.302016 2.496267 23 H 4.061434 3.586489 3.066179 2.496268 4.302016 11 12 13 14 15 11 C 0.000000 12 H 1.112961 0.000000 13 H 1.110143 1.771206 0.000000 14 C 1.542617 2.183226 2.176859 0.000000 15 H 2.183228 2.286892 2.887084 1.112961 0.000000 16 H 2.176858 2.887053 2.272953 1.110143 1.771205 17 O 3.142291 2.343586 4.064320 3.670253 3.290038 18 O 3.670255 3.290063 4.671004 3.142282 2.343532 19 C 3.505173 2.720971 4.388897 3.505173 2.720952 20 H 3.108325 2.272683 3.797739 3.108333 2.272698 21 H 4.580428 3.726681 5.430377 4.580428 3.726664 22 H 4.004518 4.766847 4.749885 3.501745 4.138574 23 H 3.501745 4.138590 4.123207 4.004519 4.766810 16 17 18 19 20 16 H 0.000000 17 O 4.670992 0.000000 18 O 4.064286 2.331621 0.000000 19 C 4.388872 1.457101 1.457101 0.000000 20 H 3.797718 2.084184 2.084185 1.096740 0.000000 21 H 5.430351 2.083644 2.083644 1.098387 1.862902 22 H 4.123224 5.151701 4.564652 5.491525 5.756491 23 H 4.749926 4.564586 5.151691 5.491484 5.756454 21 22 23 21 H 0.000000 22 H 6.404383 0.000000 23 H 6.404337 2.446462 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7637868 0.9306133 0.8920490 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1569813336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.543630022135E-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=8.77D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001114011 0.000012512 0.000358541 2 6 0.002231024 0.000018440 0.000974303 3 6 0.002231086 -0.000018418 0.000974353 4 6 0.001114074 -0.000012475 0.000358597 5 6 -0.002096147 -0.000001195 -0.000959143 6 1 -0.000180312 -0.000000545 -0.000086177 7 6 -0.002096152 0.000001153 -0.000959151 8 1 -0.000180308 0.000000542 -0.000086173 9 1 0.000280154 0.000012538 0.000135626 10 1 0.000280137 -0.000012534 0.000135618 11 6 0.001465898 -0.000007140 0.000529279 12 1 0.000123963 0.000014898 -0.000049796 13 1 0.000036807 -0.000003648 0.000073211 14 6 0.001466003 0.000007157 0.000529305 15 1 0.000123976 -0.000014890 -0.000049774 16 1 0.000036838 0.000003644 0.000073206 17 8 -0.002472613 -0.000004352 -0.001040866 18 8 -0.002472479 0.000004308 -0.001040754 19 6 -0.001073781 0.000000002 0.000014015 20 1 0.000024880 -0.000000003 -0.000039065 21 1 -0.000102565 0.000000005 0.000119889 22 1 0.000072746 -0.000000925 0.000017474 23 1 0.000072762 0.000000927 0.000017484 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472613 RMS 0.000816397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003411566 at pt 47 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.44215 # 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 2.094563 0.730830 -0.662491 2 6 0 1.503836 1.420221 0.325749 3 6 0 1.503799 -1.420213 0.325793 4 6 0 2.094538 -0.730869 -0.662472 5 6 0 -0.959693 0.672265 -1.225243 6 1 0 -0.472505 1.449664 -1.772086 7 6 0 -0.959685 -0.672282 -1.225232 8 1 0 -0.472490 -1.449684 -1.772064 9 1 0 1.482059 -2.509104 0.334563 10 1 0 1.482134 2.509113 0.334489 11 6 0 0.826243 -0.771277 1.495466 12 1 0 -0.222440 -1.142580 1.532560 13 1 0 1.306726 -1.136820 2.426961 14 6 0 0.826239 0.771339 1.495428 15 1 0 -0.222447 1.142641 1.532461 16 1 0 1.306682 1.136930 2.426925 17 8 0 -1.804700 -1.165863 -0.214697 18 8 0 -1.804716 1.165852 -0.214717 19 6 0 -2.428127 -0.000005 0.397921 20 1 0 -2.191776 0.000006 1.468946 21 1 0 -3.495263 -0.000014 0.137961 22 1 0 2.591152 1.223156 -1.494977 23 1 0 2.591102 -1.223234 -1.494951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341952 0.000000 3 C 2.439815 2.840434 0.000000 4 C 1.461699 2.439815 1.341952 0.000000 5 C 3.106219 3.005659 3.585104 3.407906 0.000000 6 H 2.887518 2.882308 4.067317 3.546220 1.068053 7 C 3.407907 3.585115 3.005634 3.106189 1.344548 8 H 3.546203 4.067313 2.882289 2.887477 2.244783 9 H 3.444772 3.929395 1.089144 2.128692 4.303052 10 H 2.128691 1.089144 3.929395 3.444772 3.430640 11 C 2.919202 2.574884 1.499445 2.503378 3.560286 12 H 3.700867 3.317283 2.124445 3.218083 3.382703 13 H 3.695067 3.315479 2.129332 3.214038 4.663480 14 C 2.503378 1.499445 2.574885 2.919202 3.255982 15 H 3.218064 2.124443 3.317257 3.700837 2.893047 16 H 3.214058 2.129335 3.315508 3.695100 4.323275 17 O 4.359153 4.233949 3.361992 3.948896 2.261406 18 O 3.948939 3.362041 4.233929 4.359153 1.406718 19 C 4.702480 4.181218 4.181177 4.702457 2.289740 20 H 4.842502 4.120856 4.120812 4.842480 3.037864 21 H 5.693945 5.200320 5.200276 5.693920 2.956248 22 H 1.087207 2.129820 3.388944 2.181262 3.603434 23 H 2.181263 3.388944 2.129821 1.087207 4.034080 6 7 8 9 10 6 H 0.000000 7 C 2.244783 0.000000 8 H 2.899348 1.068053 0.000000 9 H 4.891844 3.430596 3.062762 0.000000 10 H 3.062792 4.303078 4.891850 5.018217 0.000000 11 C 4.158872 3.256000 3.581018 2.190396 3.541047 12 H 4.207486 2.893117 3.328269 2.491566 4.204260 13 H 5.242858 4.323301 4.571139 2.508393 4.207379 14 C 3.580992 3.560275 4.158863 3.541047 2.190396 15 H 3.328186 3.382653 4.207441 4.204230 2.491581 16 H 4.571105 4.663467 5.242856 4.207411 2.508378 17 O 3.322828 1.406717 2.068993 3.592878 4.960880 18 O 2.068993 2.261406 3.322828 4.960837 3.592959 19 C 3.261124 2.289740 3.261123 4.646413 4.646486 20 H 3.944831 3.037864 3.944831 4.591244 4.591320 21 H 3.858356 2.956247 3.858354 5.577448 5.577528 22 H 3.084492 4.034092 4.075139 4.301985 2.496108 23 H 4.075153 3.603385 3.084423 2.496108 4.301984 11 12 13 14 15 11 C 0.000000 12 H 1.113093 0.000000 13 H 1.110032 1.771535 0.000000 14 C 1.542615 2.182703 2.177084 0.000000 15 H 2.182704 2.285221 2.886944 1.113094 0.000000 16 H 2.177083 2.886914 2.273750 1.110032 1.771534 17 O 3.162628 2.357329 4.081688 3.687698 3.299285 18 O 3.687700 3.299307 4.686346 3.162619 2.357275 19 C 3.519998 2.730923 4.399828 3.519999 2.730906 20 H 3.115127 2.277681 3.801274 3.115135 2.277698 21 H 4.594897 3.736541 5.439757 4.594897 3.736525 22 H 4.004425 4.762246 4.754034 3.501654 4.133789 23 H 3.501654 4.133804 4.127769 4.004425 4.762210 16 17 18 19 20 16 H 0.000000 17 O 4.686334 0.000000 18 O 4.081655 2.331714 0.000000 19 C 4.399805 1.457116 1.457116 0.000000 20 H 3.801254 2.084162 2.084163 1.096794 0.000000 21 H 5.439732 2.083644 2.083644 1.098343 1.862955 22 H 4.127786 5.164305 4.578865 5.502032 5.758241 23 H 4.754074 4.578801 5.164295 5.501992 5.758204 21 22 23 21 H 0.000000 22 H 6.419275 0.000000 23 H 6.419229 2.446390 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614718 0.9220275 0.8847139 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6107268831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.548399664582E-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=4.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001103897 0.000008262 0.000351962 2 6 0.001914488 0.000011796 0.000795500 3 6 0.001914539 -0.000011776 0.000795539 4 6 0.001103948 -0.000008233 0.000352007 5 6 -0.001832754 -0.000000606 -0.000781200 6 1 -0.000156932 -0.000000401 -0.000069793 7 6 -0.001832764 0.000000571 -0.000781209 8 1 -0.000156929 0.000000397 -0.000069791 9 1 0.000229627 0.000009681 0.000106424 10 1 0.000229613 -0.000009678 0.000106418 11 6 0.001330730 -0.000005546 0.000452917 12 1 0.000112843 0.000011951 -0.000033132 13 1 0.000046285 -0.000002932 0.000059514 14 6 0.001330805 0.000005563 0.000452934 15 1 0.000112852 -0.000011945 -0.000033116 16 1 0.000046308 0.000002930 0.000059510 17 8 -0.002276865 -0.000004725 -0.000929604 18 8 -0.002276749 0.000004687 -0.000929507 19 6 -0.001020023 0.000000002 -0.000011068 20 1 0.000014043 -0.000000003 -0.000038677 21 1 -0.000093639 0.000000004 0.000102822 22 1 0.000078333 -0.000000719 0.000020770 23 1 0.000078344 0.000000720 0.000020778 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276865 RMS 0.000728011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003175553 at pt 47 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.69983 # 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 2.102178 0.730841 -0.660138 2 6 0 1.516118 1.420278 0.330741 3 6 0 1.516081 -1.420270 0.330785 4 6 0 2.102153 -0.730880 -0.660118 5 6 0 -0.971579 0.672254 -1.230123 6 1 0 -0.484406 1.449596 -1.777081 7 6 0 -0.971571 -0.672271 -1.230112 8 1 0 -0.484391 -1.449616 -1.777059 9 1 0 1.499184 -2.509209 0.342345 10 1 0 1.499257 2.509217 0.342270 11 6 0 0.835017 -0.771278 1.498331 12 1 0 -0.214226 -1.141802 1.530241 13 1 0 1.311060 -1.137164 2.431863 14 6 0 0.835013 0.771340 1.498294 15 1 0 -0.214232 1.141863 1.530144 16 1 0 1.311017 1.137273 2.431827 17 8 0 -1.816008 -1.165914 -0.219264 18 8 0 -1.816023 1.165903 -0.219283 19 6 0 -2.435013 -0.000005 0.397756 20 1 0 -2.190850 0.000005 1.467081 21 1 0 -3.503948 -0.000013 0.145502 22 1 0 2.597852 1.223123 -1.493216 23 1 0 2.597802 -1.223201 -1.493189 --------------------------------------------------------------------- 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 C 3.126706 3.030589 3.606043 3.426590 0.000000 6 H 2.907677 2.906177 4.084260 3.562635 1.068064 7 C 3.426591 3.606053 3.030564 3.126677 1.344525 8 H 3.562618 4.084256 2.906159 2.907637 2.244732 9 H 3.444778 3.929540 1.089131 2.128605 4.324237 10 H 2.128604 1.089131 3.929540 3.444778 3.457150 11 C 2.919083 2.574895 1.499401 2.503232 3.576595 12 H 3.697334 3.316194 2.123724 3.214365 3.388804 13 H 3.698077 3.316213 2.129956 3.217335 4.679164 14 C 2.503232 1.499401 2.574895 2.919084 3.273813 15 H 3.214347 2.123722 3.316168 3.697304 2.900548 16 H 3.217354 2.129958 3.316241 3.698109 4.340088 17 O 4.375412 4.253699 3.386749 3.966811 2.261362 18 O 3.966853 3.386797 4.253678 4.375411 1.406618 19 C 4.715864 4.199182 4.199141 4.715841 2.289883 20 H 4.846572 4.129171 4.129127 4.846550 3.035366 21 H 5.710678 5.220402 5.220359 5.710653 2.959254 22 H 1.087223 2.129750 3.388914 2.181261 3.621258 23 H 2.181261 3.388914 2.129750 1.087223 4.049991 6 7 8 9 10 6 H 0.000000 7 C 2.244732 0.000000 8 H 2.899212 1.068064 0.000000 9 H 4.909045 3.457107 3.090174 0.000000 10 H 3.090205 4.324263 4.909051 5.018426 0.000000 11 C 4.171508 3.273830 3.595714 2.190394 3.541093 12 H 4.210311 2.900618 3.332563 2.493326 4.204431 13 H 5.256447 4.340114 4.586534 2.506788 4.206888 14 C 3.595688 3.576585 4.171500 3.541093 2.190394 15 H 3.332481 3.388755 4.210266 4.204401 2.493341 16 H 4.586501 4.679151 5.256444 4.206919 2.506773 17 O 3.322777 1.406617 2.068917 3.620820 4.981254 18 O 2.068917 2.261362 3.322777 4.981211 3.620900 19 C 3.261307 2.289882 3.261307 4.666592 4.666664 20 H 3.941808 3.035366 3.941808 4.601905 4.601981 21 H 3.862036 2.959253 3.862035 5.600548 5.600627 22 H 3.103576 4.050003 4.089538 4.301937 2.495988 23 H 4.089553 3.621209 3.103507 2.495989 4.301936 11 12 13 14 15 11 C 0.000000 12 H 1.113201 0.000000 13 H 1.109942 1.771847 0.000000 14 C 1.542618 2.182209 2.177282 0.000000 15 H 2.182210 2.283665 2.886793 1.113201 0.000000 16 H 2.177282 2.886764 2.274437 1.109942 1.771846 17 O 3.183363 2.372141 4.099738 3.705519 3.309373 18 O 3.705519 3.309394 4.702269 3.183353 2.372089 19 C 3.535424 2.741919 4.411778 3.535425 2.741903 20 H 3.122775 2.283584 3.806223 3.122784 2.283601 21 H 4.609947 3.747460 5.450216 4.609947 3.747445 22 H 4.004320 4.758355 4.757419 3.501548 4.129785 23 H 3.501548 4.129801 4.131481 4.004321 4.758319 16 17 18 19 20 16 H 0.000000 17 O 4.702259 0.000000 18 O 4.099705 2.331817 0.000000 19 C 4.411756 1.457129 1.457129 0.000000 20 H 3.806204 2.084138 2.084139 1.096846 0.000000 21 H 5.450192 2.083632 2.083632 1.098296 1.863008 22 H 4.131498 5.178089 4.594395 5.513760 5.761166 23 H 4.757457 4.594331 5.178079 5.513720 5.761129 21 22 23 21 H 0.000000 22 H 6.435326 0.000000 23 H 6.435281 2.446325 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7595240 0.9134227 0.8772529 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0634954317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.552625685478E-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=4.49D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001083019 0.000004871 0.000338982 2 6 0.001642563 0.000008020 0.000644058 3 6 0.001642604 -0.000008001 0.000644090 4 6 0.001083058 -0.000004848 0.000339015 5 6 -0.001599497 -0.000000158 -0.000628063 6 1 -0.000136017 -0.000000275 -0.000055464 7 6 -0.001599511 0.000000128 -0.000628073 8 1 -0.000136016 0.000000273 -0.000055464 9 1 0.000187711 0.000006944 0.000082525 10 1 0.000187701 -0.000006942 0.000082520 11 6 0.001195506 -0.000004210 0.000378561 12 1 0.000101559 0.000009411 -0.000021400 13 1 0.000051055 -0.000002279 0.000047872 14 6 0.001195555 0.000004225 0.000378570 15 1 0.000101565 -0.000009407 -0.000021389 16 1 0.000051070 0.000002278 0.000047869 17 8 -0.002081592 -0.000004252 -0.000817494 18 8 -0.002081489 0.000004218 -0.000817411 19 6 -0.000970239 0.000000001 -0.000033857 20 1 0.000002941 -0.000000003 -0.000037150 21 1 -0.000085960 0.000000004 0.000085705 22 1 0.000082201 -0.000000549 0.000022996 23 1 0.000082210 0.000000550 0.000023003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081592 RMS 0.000648152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002978906 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 6.95752 # 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 2.110556 0.730849 -0.657578 2 6 0 1.528031 1.420319 0.335271 3 6 0 1.527994 -1.420311 0.335316 4 6 0 2.110532 -0.730887 -0.657558 5 6 0 -0.983281 0.672245 -1.234517 6 1 0 -0.496026 1.449536 -1.781495 7 6 0 -0.983273 -0.672263 -1.234506 8 1 0 -0.496010 -1.449556 -1.781474 9 1 0 1.515006 -2.509266 0.349114 10 1 0 1.515079 2.509274 0.349039 11 6 0 0.843869 -0.771280 1.501001 12 1 0 -0.205841 -1.141085 1.528493 13 1 0 1.316135 -1.137451 2.436255 14 6 0 0.843866 0.771343 1.500964 15 1 0 -0.205846 1.141146 1.528396 16 1 0 1.316094 1.137561 2.436218 17 8 0 -1.827639 -1.165966 -0.223766 18 8 0 -1.827654 1.165954 -0.223784 19 6 0 -2.442412 -0.000005 0.397401 20 1 0 -2.190844 0.000005 1.465057 21 1 0 -3.512997 -0.000013 0.152466 22 1 0 2.605674 1.223094 -1.491029 23 1 0 2.605624 -1.223172 -1.491001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341810 0.000000 3 C 2.439816 2.840630 0.000000 4 C 1.461736 2.439816 1.341810 0.000000 5 C 3.147716 3.054592 3.626247 3.445771 0.000000 6 H 2.928134 2.928884 4.100435 3.579332 1.068075 7 C 3.445772 3.626258 3.054568 3.147687 1.344508 8 H 3.579315 4.100431 2.928865 2.928094 2.244690 9 H 3.444771 3.929630 1.089119 2.128536 4.344115 10 H 2.128536 1.089119 3.929630 3.444771 3.481971 11 C 2.918964 2.574900 1.499364 2.503087 3.592395 12 H 3.694419 3.315249 2.123163 3.211333 3.395114 13 H 3.700466 3.316809 2.130455 3.219943 4.694345 14 C 2.503087 1.499363 2.574900 2.918964 3.291070 15 H 3.211315 2.123162 3.315224 3.694389 2.908257 16 H 3.219962 2.130457 3.316836 3.700497 4.356367 17 O 4.392662 4.273396 3.411384 3.985807 2.261322 18 O 3.985848 3.411431 4.273375 4.392661 1.406519 19 C 4.730396 4.217297 4.217257 4.730373 2.290009 20 H 4.851984 4.138084 4.138039 4.851961 3.032790 21 H 5.728410 5.240489 5.240446 5.728385 2.962283 22 H 1.087239 2.129691 3.388882 2.181258 3.640031 23 H 2.181258 3.388882 2.129691 1.087239 4.066771 6 7 8 9 10 6 H 0.000000 7 C 2.244690 0.000000 8 H 2.899092 1.068075 0.000000 9 H 4.925023 3.481929 3.115538 0.000000 10 H 3.115568 4.344140 4.925028 5.018540 0.000000 11 C 4.183554 3.291087 3.609706 2.190403 3.541126 12 H 4.213258 2.908326 3.336949 2.494828 4.204497 13 H 5.269330 4.356394 4.601143 2.505510 4.206501 14 C 3.609680 3.592385 4.183546 3.541126 2.190402 15 H 3.336868 3.395066 4.213214 4.204467 2.494843 16 H 4.601110 4.694333 5.269328 4.206532 2.505495 17 O 3.322734 1.406518 2.068844 3.647729 5.000926 18 O 2.068844 2.261322 3.322734 5.000882 3.647807 19 C 3.261469 2.290009 3.261469 4.686137 4.686209 20 H 3.938737 3.032790 3.938737 4.612493 4.612568 21 H 3.865685 2.962282 3.865684 5.622796 5.622874 22 H 3.123489 4.066783 4.104615 4.301882 2.495898 23 H 4.104630 3.639983 3.123421 2.495898 4.301882 11 12 13 14 15 11 C 0.000000 12 H 1.113284 0.000000 13 H 1.109872 1.772133 0.000000 14 C 1.542623 2.181747 2.177453 0.000000 15 H 2.181749 2.282231 2.886632 1.113285 0.000000 16 H 2.177453 2.886603 2.275012 1.109872 1.772133 17 O 3.204303 2.387731 4.118233 3.723546 3.320098 18 O 3.723546 3.320118 4.718569 3.204293 2.387679 19 C 3.551400 2.753849 4.424634 3.551401 2.753834 20 H 3.131398 2.290491 3.812602 3.131408 2.290509 21 H 4.625547 3.759359 5.461683 4.625548 3.759345 22 H 4.004214 4.755152 4.760109 3.501438 4.126535 23 H 3.501438 4.126550 4.134425 4.004215 4.755116 16 17 18 19 20 16 H 0.000000 17 O 4.718560 0.000000 18 O 4.118199 2.331920 0.000000 19 C 4.424612 1.457141 1.457141 0.000000 20 H 3.812584 2.084113 2.084113 1.096893 0.000000 21 H 5.461659 2.083609 2.083609 1.098247 1.863058 22 H 4.134441 5.193056 4.611243 5.526781 5.765498 23 H 4.760147 4.611181 5.193045 5.526742 5.765462 21 22 23 21 H 0.000000 22 H 6.452535 0.000000 23 H 6.452491 2.446266 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579625 0.9048252 0.8696871 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5170272146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= 0.000475 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.556368572556E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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 0.001051905 0.000002368 0.000321040 2 6 0.001411569 0.000005933 0.000517314 3 6 0.001411603 -0.000005917 0.000517339 4 6 0.001051929 -0.000002349 0.000321062 5 6 -0.001393007 0.000000185 -0.000496381 6 1 -0.000117382 -0.000000174 -0.000042997 7 6 -0.001393024 -0.000000209 -0.000496397 8 1 -0.000117382 0.000000172 -0.000042998 9 1 0.000153594 0.000004640 0.000063344 10 1 0.000153587 -0.000004638 0.000063341 11 6 0.001062760 -0.000003168 0.000307181 12 1 0.000090457 0.000007297 -0.000013956 13 1 0.000051890 -0.000001711 0.000037986 14 6 0.001062787 0.000003183 0.000307181 15 1 0.000090461 -0.000007295 -0.000013950 16 1 0.000051898 0.000001712 0.000037984 17 8 -0.001890536 -0.000003394 -0.000707978 18 8 -0.001890445 0.000003364 -0.000707907 19 6 -0.000923925 0.000000000 -0.000054233 20 1 -0.000007930 -0.000000002 -0.000034594 21 1 -0.000079562 0.000000003 0.000069001 22 1 0.000084373 -0.000000414 0.000024308 23 1 0.000084379 0.000000415 0.000024312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890536 RMS 0.000576188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002807428 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 7.21520 # 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 2.119690 0.730854 -0.654840 2 6 0 1.539619 1.420349 0.339350 3 6 0 1.539582 -1.420341 0.339395 4 6 0 2.119666 -0.730892 -0.654820 5 6 0 -0.994777 0.672238 -1.238396 6 1 0 -0.507321 1.449483 -1.785281 7 6 0 -0.994770 -0.672256 -1.238386 8 1 0 -0.507305 -1.449504 -1.785260 9 1 0 1.529671 -2.509295 0.354946 10 1 0 1.529744 2.509303 0.354870 11 6 0 0.852709 -0.771283 1.503407 12 1 0 -0.197391 -1.140431 1.527098 13 1 0 1.321725 -1.137687 2.440142 14 6 0 0.852706 0.771346 1.503369 15 1 0 -0.197396 1.140492 1.527001 16 1 0 1.321684 1.137797 2.440104 17 8 0 -1.839535 -1.166014 -0.228137 18 8 0 -1.839549 1.166003 -0.228155 19 6 0 -2.450373 -0.000005 0.396833 20 1 0 -2.191977 0.000005 1.462900 21 1 0 -3.522431 -0.000013 0.158655 22 1 0 2.614633 1.223069 -1.488434 23 1 0 2.614584 -1.223146 -1.488406 --------------------------------------------------------------------- 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 C 3.169208 3.077680 3.645723 3.465414 0.000000 6 H 2.948815 2.950401 4.115818 3.596253 1.068086 7 C 3.465415 3.645734 3.077656 3.169179 1.344494 8 H 3.596236 4.115814 2.950383 2.948775 2.244656 9 H 3.444757 3.929688 1.089110 2.128482 4.362767 10 H 2.128482 1.089110 3.929688 3.444757 3.505212 11 C 2.918850 2.574903 1.499331 2.502949 3.607554 12 H 3.692075 3.314444 2.122749 3.208931 3.401404 13 H 3.702311 3.317281 2.130843 3.221953 4.708891 14 C 2.502949 1.499331 2.574903 2.918850 3.307612 15 H 3.208913 2.122747 3.314419 3.692046 2.915905 16 H 3.221971 2.130845 3.317307 3.702342 4.371968 17 O 4.410855 4.293018 3.435871 4.005828 2.261286 18 O 4.005869 3.435917 4.292996 4.410854 1.406424 19 C 4.746119 4.235652 4.235611 4.746096 2.290119 20 H 4.858954 4.147837 4.147793 4.858931 3.030212 21 H 5.747127 5.260649 5.260607 5.747102 2.965250 22 H 1.087255 2.129641 3.388851 2.181254 3.659751 23 H 2.181254 3.388851 2.129641 1.087255 4.084419 6 7 8 9 10 6 H 0.000000 7 C 2.244656 0.000000 8 H 2.898988 1.068086 0.000000 9 H 4.939821 3.505170 3.138934 0.000000 10 H 3.138964 4.362792 4.939826 5.018598 0.000000 11 C 4.194872 3.307629 3.622837 2.190417 3.541152 12 H 4.216108 2.915973 3.341150 2.496092 4.204482 13 H 5.281388 4.371995 4.614824 2.504514 4.206206 14 C 3.622812 3.607544 4.194864 3.541152 2.190417 15 H 3.341069 3.401357 4.216064 4.204452 2.496106 16 H 4.614790 4.708879 5.281385 4.206236 2.504500 17 O 3.322698 1.406424 2.068776 3.673682 5.019950 18 O 2.068776 2.261286 3.322698 5.019907 3.673759 19 C 3.261609 2.290118 3.261608 4.705215 4.705286 20 H 3.935700 3.030212 3.935700 4.623291 4.623366 21 H 3.869214 2.965250 3.869214 5.644357 5.644434 22 H 3.144197 4.084430 4.120346 4.301828 2.495828 23 H 4.120361 3.659703 3.144130 2.495828 4.301828 11 12 13 14 15 11 C 0.000000 12 H 1.113347 0.000000 13 H 1.109820 1.772391 0.000000 14 C 1.542629 2.181320 2.177597 0.000000 15 H 2.181321 2.280923 2.886460 1.113347 0.000000 16 H 2.177596 2.886432 2.275484 1.109820 1.772390 17 O 3.225250 2.403777 4.136917 3.741609 3.331232 18 O 3.741609 3.331251 4.735023 3.225239 2.403725 19 C 3.567875 2.766587 4.438261 3.567876 2.766572 20 H 3.141121 2.298498 3.820399 3.141131 2.298516 21 H 4.641666 3.772146 5.474060 4.641668 3.772132 22 H 4.004114 4.752582 4.762194 3.501332 4.123976 23 H 3.501332 4.123992 4.136699 4.004114 4.752547 16 17 18 19 20 16 H 0.000000 17 O 4.735015 0.000000 18 O 4.136883 2.332017 0.000000 19 C 4.438239 1.457151 1.457151 0.000000 20 H 3.820381 2.084088 2.084088 1.096935 0.000000 21 H 5.474036 2.083580 2.083580 1.098197 1.863105 22 H 4.136714 5.209192 4.629395 5.541158 5.771461 23 H 4.762230 4.629332 5.209181 5.541118 5.771424 21 22 23 21 H 0.000000 22 H 6.470888 0.000000 23 H 6.470844 2.446215 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568091 0.8962606 0.8620383 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9731845572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.559682716602E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001011907 0.000000710 0.000299627 2 6 0.001217100 0.000004713 0.000412297 3 6 0.001217122 -0.000004699 0.000412314 4 6 0.001011924 -0.000000694 0.000299641 5 6 -0.001210233 0.000000456 -0.000383209 6 1 -0.000100827 -0.000000103 -0.000032188 7 6 -0.001210251 -0.000000476 -0.000383224 8 1 -0.000100828 0.000000101 -0.000032188 9 1 0.000126291 0.000002897 0.000048227 10 1 0.000126286 -0.000002896 0.000048225 11 6 0.000934776 -0.000002416 0.000239675 12 1 0.000079788 0.000005598 -0.000010051 13 1 0.000049629 -0.000001226 0.000029607 14 6 0.000934783 0.000002430 0.000239668 15 1 0.000079789 -0.000005598 -0.000010050 16 1 0.000049631 0.000001228 0.000029604 17 8 -0.001706976 -0.000002474 -0.000603854 18 8 -0.001706895 0.000002450 -0.000603792 19 6 -0.000880480 -0.000000002 -0.000072029 20 1 -0.000018129 -0.000000002 -0.000031204 21 1 -0.000074358 0.000000003 0.000053147 22 1 0.000084975 -0.000000318 0.000024877 23 1 0.000084979 0.000000319 0.000024880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706976 RMS 0.000511559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002625249 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 7.47289 # 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 2.129560 0.730857 -0.651959 2 6 0 1.550934 1.420374 0.342993 3 6 0 1.550898 -1.420366 0.343038 4 6 0 2.129536 -0.730895 -0.651939 5 6 0 -1.006042 0.672233 -1.241728 6 1 0 -0.518244 1.449439 -1.788386 7 6 0 -1.006035 -0.672251 -1.241717 8 1 0 -0.518229 -1.449460 -1.788365 9 1 0 1.543355 -2.509310 0.359931 10 1 0 1.543427 2.509319 0.359855 11 6 0 0.861444 -0.771286 1.505475 12 1 0 -0.188983 -1.139837 1.525814 13 1 0 1.327580 -1.137876 2.443531 14 6 0 0.861441 0.771349 1.505438 15 1 0 -0.188988 1.139899 1.525718 16 1 0 1.327539 1.137985 2.443493 17 8 0 -1.851637 -1.166058 -0.232315 18 8 0 -1.851650 1.166046 -0.232333 19 6 0 -2.458944 -0.000005 0.396029 20 1 0 -2.194459 0.000005 1.460637 21 1 0 -3.532274 -0.000012 0.163882 22 1 0 2.624727 1.223046 -1.485456 23 1 0 2.624678 -1.223124 -1.485428 --------------------------------------------------------------------- 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 C 3.191123 3.099868 3.664478 3.485466 0.000000 6 H 2.969629 2.970711 4.130388 3.613325 1.068097 7 C 3.485468 3.664489 3.099844 3.191095 1.344484 8 H 3.613307 4.130384 2.970693 2.969590 2.244628 9 H 3.444741 3.929728 1.089101 2.128438 4.380292 10 H 2.128437 1.089101 3.929728 3.444741 3.527002 11 C 2.918746 2.574905 1.499304 2.502824 3.621930 12 H 3.690235 3.313768 2.122461 3.207082 3.407415 13 H 3.703699 3.317648 2.131136 3.223460 4.722649 14 C 2.502823 1.499304 2.574906 2.918746 3.323287 15 H 3.207064 2.122460 3.313743 3.690205 2.923191 16 H 3.223479 2.131138 3.317674 3.703730 4.386728 17 O 4.429935 4.312552 3.460196 4.026809 2.261251 18 O 4.026849 3.460241 4.312530 4.429933 1.406336 19 C 4.763067 4.254340 4.254300 4.763044 2.290212 20 H 4.867684 4.158671 4.158627 4.867661 3.027705 21 H 5.766813 5.280965 5.280923 5.766789 2.968080 22 H 1.087271 2.129600 3.388824 2.181250 3.680392 23 H 2.181250 3.388824 2.129600 1.087271 4.102913 6 7 8 9 10 6 H 0.000000 7 C 2.244628 0.000000 8 H 2.898899 1.068097 0.000000 9 H 4.953499 3.526961 3.160472 0.000000 10 H 3.160502 4.380317 4.953504 5.018629 0.000000 11 C 4.205316 3.323305 3.634942 2.190434 3.541175 12 H 4.218613 2.923259 3.344855 2.497146 4.204408 13 H 5.292484 4.386755 4.627422 2.503753 4.205986 14 C 3.634916 3.621921 4.205308 3.541175 2.190434 15 H 3.344774 3.407367 4.218569 4.204378 2.497160 16 H 4.627388 4.722637 5.292481 4.206016 2.503739 17 O 3.322667 1.406336 2.068715 3.698791 5.038405 18 O 2.068716 2.261251 3.322668 5.038361 3.698867 19 C 3.261728 2.290212 3.261728 4.724015 4.724086 20 H 3.932774 3.027705 3.932774 4.634595 4.634670 21 H 3.872549 2.968080 3.872549 5.665424 5.665500 22 H 3.165642 4.102925 4.136691 4.301779 2.495773 23 H 4.136706 3.680344 3.165575 2.495773 4.301779 11 12 13 14 15 11 C 0.000000 12 H 1.113391 0.000000 13 H 1.109783 1.772617 0.000000 14 C 1.542636 2.180926 2.177715 0.000000 15 H 2.180928 2.279736 2.886280 1.113392 0.000000 16 H 2.177715 2.886252 2.275861 1.109783 1.772617 17 O 3.246008 2.419944 4.155523 3.759538 3.342532 18 O 3.759537 3.342551 4.751401 3.245997 2.419891 19 C 3.584790 2.779992 4.452503 3.584792 2.779978 20 H 3.152053 2.307687 3.829570 3.152063 2.307706 21 H 4.658272 3.785718 5.487232 4.658273 3.785705 22 H 4.004023 4.750572 4.763767 3.501236 4.122023 23 H 3.501236 4.122039 4.138411 4.004023 4.750536 16 17 18 19 20 16 H 0.000000 17 O 4.751392 0.000000 18 O 4.155488 2.332104 0.000000 19 C 4.452481 1.457161 1.457161 0.000000 20 H 3.829553 2.084063 2.084063 1.096971 0.000000 21 H 5.487208 2.083549 2.083549 1.098149 1.863150 22 H 4.138427 5.226473 4.648819 5.556937 5.779260 23 H 4.763804 4.648757 5.226461 5.556897 5.779223 21 22 23 21 H 0.000000 22 H 6.490366 0.000000 23 H 6.490323 2.446170 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560884 0.8877545 0.8543286 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4339401485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.562617144931E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000964992 -0.000000218 0.000276174 2 6 0.001054271 0.000003845 0.000325915 3 6 0.001054286 -0.000003833 0.000325926 4 6 0.000964999 0.000000231 0.000276181 5 6 -0.001048471 0.000000661 -0.000285977 6 1 -0.000086147 -0.000000062 -0.000022826 7 6 -0.001048490 -0.000000679 -0.000285991 8 1 -0.000086149 0.000000061 -0.000022828 9 1 0.000104724 0.000001702 0.000036489 10 1 0.000104721 -0.000001701 0.000036488 11 6 0.000813470 -0.000001921 0.000176818 12 1 0.000069724 0.000004282 -0.000008895 13 1 0.000045119 -0.000000822 0.000022515 14 6 0.000813461 0.000001934 0.000176804 15 1 0.000069724 -0.000004284 -0.000008898 16 1 0.000045117 0.000000825 0.000022513 17 8 -0.001533595 -0.000001687 -0.000507238 18 8 -0.001533524 0.000001666 -0.000507183 19 6 -0.000839228 -0.000000002 -0.000087052 20 1 -0.000027302 -0.000000002 -0.000027247 21 1 -0.000070153 0.000000002 0.000038524 22 1 0.000084225 -0.000000262 0.000024893 23 1 0.000084226 0.000000263 0.000024895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533595 RMS 0.000453768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002396328 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 7.73058 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.140141 0.730859 -0.648967 2 6 0 1.562035 1.420395 0.346217 3 6 0 1.561999 -1.420387 0.346262 4 6 0 2.140117 -0.730897 -0.648947 5 6 0 -1.017042 0.672229 -1.244471 6 1 0 -0.528740 1.449402 -1.790752 7 6 0 -1.017035 -0.672248 -1.244461 8 1 0 -0.528725 -1.449423 -1.790730 9 1 0 1.556244 -2.509319 0.364165 10 1 0 1.556316 2.509328 0.364089 11 6 0 0.869979 -0.771290 1.507134 12 1 0 -0.180724 -1.139301 1.524390 13 1 0 1.333444 -1.138024 2.446427 14 6 0 0.869976 0.771353 1.507097 15 1 0 -0.180729 1.139362 1.524293 16 1 0 1.333403 1.138134 2.446389 17 8 0 -1.863892 -1.166095 -0.236245 18 8 0 -1.863905 1.166083 -0.236262 19 6 0 -2.468166 -0.000005 0.394971 20 1 0 -2.198472 0.000005 1.458301 21 1 0 -3.542552 -0.000012 0.167980 22 1 0 2.635942 1.223026 -1.482120 23 1 0 2.635894 -1.223104 -1.482092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341662 0.000000 3 C 2.439792 2.840782 0.000000 4 C 1.461756 2.439792 1.341662 0.000000 5 C 3.213389 3.121166 3.682516 3.505862 0.000000 6 H 2.990469 2.989785 4.144117 3.630458 1.068109 7 C 3.505864 3.682527 3.121142 3.213361 1.344477 8 H 3.630441 4.144113 2.989767 2.990430 2.244607 9 H 3.444724 3.929759 1.089095 2.128400 4.396790 10 H 2.128400 1.089095 3.929759 3.444724 3.547473 11 C 2.918653 2.574908 1.499281 2.502712 3.635372 12 H 3.688820 3.313207 2.122281 3.205697 3.412867 13 H 3.704719 3.317927 2.131351 3.224564 4.735455 14 C 2.502712 1.499280 2.574909 2.918653 3.337932 15 H 3.205678 2.122279 3.313181 3.688789 2.929793 16 H 3.224582 2.131353 3.317954 3.704750 4.400467 17 O 4.449838 4.331994 3.484352 4.048681 2.261220 18 O 4.048720 3.484396 4.331971 4.449836 1.406256 19 C 4.781261 4.273456 4.273416 4.781238 2.290290 20 H 4.878349 4.170809 4.170765 4.878326 3.025333 21 H 5.787450 5.301521 5.301480 5.787426 2.970712 22 H 1.087287 2.129566 3.388801 2.181247 3.701912 23 H 2.181247 3.388801 2.129566 1.087287 4.122219 6 7 8 9 10 6 H 0.000000 7 C 2.244607 0.000000 8 H 2.898825 1.068110 0.000000 9 H 4.966115 3.547432 3.180260 0.000000 10 H 3.180289 4.396816 4.966121 5.018647 0.000000 11 C 4.214729 3.337950 3.645840 2.190453 3.541195 12 H 4.220505 2.929862 3.347731 2.498026 4.204295 13 H 5.302470 4.400495 4.638766 2.503179 4.205826 14 C 3.645814 3.635363 4.214721 3.541195 2.190453 15 H 3.347649 3.412819 4.220460 4.204265 2.498040 16 H 4.638731 4.735443 5.302467 4.205857 2.503165 17 O 3.322642 1.406255 2.068664 3.723181 5.056378 18 O 2.068664 2.261220 3.322642 5.056334 3.723257 19 C 3.261830 2.290290 3.261830 4.742729 4.742800 20 H 3.930025 3.025333 3.930025 4.646690 4.646766 21 H 3.875628 2.970712 3.875628 5.686197 5.686273 22 H 3.187745 4.122231 4.153595 4.301734 2.495727 23 H 4.153609 3.701864 3.187678 2.495728 4.301734 11 12 13 14 15 11 C 0.000000 12 H 1.113421 0.000000 13 H 1.109759 1.772811 0.000000 14 C 1.542643 2.180566 2.177812 0.000000 15 H 2.180567 2.278662 2.886094 1.113422 0.000000 16 H 2.177811 2.886065 2.276158 1.109758 1.772811 17 O 3.266389 2.435900 4.173785 3.777166 3.353753 18 O 3.777164 3.353772 4.767470 3.266377 2.435846 19 C 3.602082 2.793917 4.467191 3.602083 2.793902 20 H 3.164280 2.318122 3.840043 3.164290 2.318140 21 H 4.675322 3.799962 5.501066 4.675323 3.799949 22 H 4.003944 4.749032 4.764928 3.501152 4.120578 23 H 3.501152 4.120594 4.139671 4.003944 4.748995 16 17 18 19 20 16 H 0.000000 17 O 4.767462 0.000000 18 O 4.173748 2.332178 0.000000 19 C 4.467169 1.457171 1.457171 0.000000 20 H 3.840025 2.084039 2.084039 1.096999 0.000000 21 H 5.501042 2.083518 2.083518 1.098103 1.863191 22 H 4.139686 5.244866 4.669479 5.574154 5.789078 23 H 4.764965 4.669418 5.244854 5.574115 5.789041 21 22 23 21 H 0.000000 22 H 6.510948 0.000000 23 H 6.510905 2.446130 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558278 0.8793329 0.8465807 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9013989617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.565216285119E-01 A.U. after 9 cycles NFock= 8 Conv=0.81D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-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 0.000913424 -0.000000556 0.000251983 2 6 0.000918094 0.000003033 0.000255145 3 6 0.000918097 -0.000003023 0.000255150 4 6 0.000913426 0.000000567 0.000251985 5 6 -0.000905377 0.000000824 -0.000202486 6 1 -0.000073147 -0.000000057 -0.000014715 7 6 -0.000905389 -0.000000839 -0.000202494 8 1 -0.000073148 0.000000055 -0.000014717 9 1 0.000087804 0.000000960 0.000027467 10 1 0.000087804 -0.000000960 0.000027468 11 6 0.000700335 -0.000001642 0.000119202 12 1 0.000060391 0.000003302 -0.000009711 13 1 0.000039152 -0.000000494 0.000016507 14 6 0.000700314 0.000001655 0.000119182 15 1 0.000060391 -0.000003303 -0.000009715 16 1 0.000039149 0.000000496 0.000016505 17 8 -0.001372403 -0.000001099 -0.000419569 18 8 -0.001372352 0.000001080 -0.000419528 19 6 -0.000799482 -0.000000003 -0.000099132 20 1 -0.000035192 -0.000000002 -0.000023039 21 1 -0.000066668 0.000000002 0.000025434 22 1 0.000082389 -0.000000247 0.000024538 23 1 0.000082388 0.000000248 0.000024538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372403 RMS 0.000402369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002111009 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.98826 # 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 2.151401 0.730860 -0.645897 2 6 0 1.572969 1.420413 0.349037 3 6 0 1.572933 -1.420405 0.349082 4 6 0 2.151377 -0.730898 -0.645876 5 6 0 -1.027733 0.672227 -1.246583 6 1 0 -0.538742 1.449371 -1.792312 7 6 0 -1.027726 -0.672245 -1.246573 8 1 0 -0.538728 -1.449392 -1.792291 9 1 0 1.568515 -2.509325 0.367739 10 1 0 1.568587 2.509334 0.367663 11 6 0 0.878221 -0.771293 1.508312 12 1 0 -0.172719 -1.138814 1.522575 13 1 0 1.339066 -1.138139 2.448832 14 6 0 0.878218 0.771357 1.508273 15 1 0 -0.172725 1.138875 1.522477 16 1 0 1.339023 1.138250 2.448794 17 8 0 -1.876251 -1.166125 -0.239876 18 8 0 -1.876264 1.166113 -0.239893 19 6 0 -2.478070 -0.000005 0.393648 20 1 0 -2.204164 0.000004 1.455923 21 1 0 -3.553284 -0.000012 0.170815 22 1 0 2.648259 1.223009 -1.478452 23 1 0 2.648210 -1.223086 -1.478423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341626 0.000000 3 C 2.439784 2.840818 0.000000 4 C 1.461758 2.439785 1.341626 0.000000 5 C 3.235916 3.141567 3.699827 3.526521 0.000000 6 H 3.011212 3.007580 4.156965 3.647551 1.068122 7 C 3.526523 3.699839 3.141543 3.235888 1.344471 8 H 3.647535 4.156962 3.007562 3.011173 2.244591 9 H 3.444708 3.929786 1.089089 2.128368 4.412348 10 H 2.128367 1.089089 3.929786 3.444708 3.566740 11 C 2.918572 2.574912 1.499261 2.502615 3.647720 12 H 3.687748 3.312743 2.122188 3.204684 3.417478 13 H 3.705454 3.318138 2.131506 3.225355 4.747131 14 C 2.502615 1.499261 2.574912 2.918572 3.351375 15 H 3.204666 2.122186 3.312717 3.687717 2.935387 16 H 3.225373 2.131508 3.318165 3.705485 4.412995 17 O 4.470502 4.351336 3.508334 4.071370 2.261190 18 O 4.071408 3.508378 4.351313 4.470499 1.406184 19 C 4.800710 4.293075 4.293035 4.800687 2.290356 20 H 4.891088 4.184435 4.184391 4.891065 3.023146 21 H 5.809012 5.322391 5.322350 5.808988 2.973102 22 H 1.087303 2.129538 3.388782 2.181244 3.724251 23 H 2.181244 3.388782 2.129538 1.087303 4.142284 6 7 8 9 10 6 H 0.000000 7 C 2.244591 0.000000 8 H 2.898763 1.068122 0.000000 9 H 4.977713 3.566698 3.198384 0.000000 10 H 3.198414 4.412374 4.977719 5.018660 0.000000 11 C 4.222944 3.351393 3.655344 2.190472 3.541215 12 H 4.221511 2.935457 3.349442 2.498769 4.204159 13 H 5.311183 4.413024 4.648667 2.502748 4.205711 14 C 3.655317 3.647710 4.222936 3.541215 2.190472 15 H 3.349359 3.417430 4.221466 4.204129 2.498784 16 H 4.648632 4.747118 5.311180 4.205741 2.502734 17 O 3.322621 1.406183 2.068623 3.746972 5.073955 18 O 2.068623 2.261190 3.322621 5.073910 3.747047 19 C 3.261917 2.290356 3.261917 4.761535 4.761606 20 H 3.927509 3.023146 3.927509 4.659827 4.659903 21 H 3.878407 2.973101 3.878407 5.706861 5.706937 22 H 3.210409 4.142297 4.170984 4.301696 2.495689 23 H 4.170998 3.724203 3.210343 2.495690 4.301696 11 12 13 14 15 11 C 0.000000 12 H 1.113441 0.000000 13 H 1.109744 1.772976 0.000000 14 C 1.542650 2.180235 2.177890 0.000000 15 H 2.180237 2.277689 2.885903 1.113442 0.000000 16 H 2.177889 2.885873 2.276388 1.109743 1.772976 17 O 3.286210 2.451327 4.191443 3.794333 3.364658 18 O 3.794331 3.364677 4.783007 3.286197 2.451273 19 C 3.619676 2.808203 4.482148 3.619677 2.808188 20 H 3.177852 2.329832 3.851716 3.177862 2.329850 21 H 4.692762 3.814754 5.515413 4.692763 3.814740 22 H 4.003877 4.747872 4.765770 3.501080 4.119539 23 H 3.501080 4.119555 4.140581 4.003877 4.747835 16 17 18 19 20 16 H 0.000000 17 O 4.782999 0.000000 18 O 4.191406 2.332238 0.000000 19 C 4.482125 1.457181 1.457181 0.000000 20 H 3.851697 2.084016 2.084016 1.097020 0.000000 21 H 5.515388 2.083489 2.083489 1.098062 1.863231 22 H 4.140597 5.264335 4.691329 5.592832 5.801061 23 H 4.765807 4.691268 5.264323 5.592793 5.801024 21 22 23 21 H 0.000000 22 H 6.532611 0.000000 23 H 6.532567 2.446095 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560567 0.8710230 0.8388187 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3778373633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.567520629971E-01 A.U. after 9 cycles NFock= 8 Conv=0.83D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000859521 -0.000000443 0.000228205 2 6 0.000803774 0.000002132 0.000197172 3 6 0.000803774 -0.000002121 0.000197172 4 6 0.000859515 0.000000452 0.000228202 5 6 -0.000778951 0.000000938 -0.000130886 6 1 -0.000061667 -0.000000089 -0.000007689 7 6 -0.000778966 -0.000000950 -0.000130898 8 1 -0.000061669 0.000000088 -0.000007691 9 1 0.000074515 0.000000554 0.000020566 10 1 0.000074514 -0.000000553 0.000020565 11 6 0.000596400 -0.000001542 0.000067207 12 1 0.000051885 0.000002596 -0.000011791 13 1 0.000032415 -0.000000223 0.000011384 14 6 0.000596375 0.000001553 0.000067186 15 1 0.000051883 -0.000002600 -0.000011798 16 1 0.000032407 0.000000228 0.000011382 17 8 -0.001224701 -0.000000685 -0.000341632 18 8 -0.001224652 0.000000669 -0.000341595 19 6 -0.000760653 -0.000000003 -0.000108210 20 1 -0.000041646 -0.000000002 -0.000018913 21 1 -0.000063587 0.000000001 0.000014089 22 1 0.000079757 -0.000000276 0.000023987 23 1 0.000079757 0.000000276 0.000023987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224701 RMS 0.000356941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001812566 at pt 47 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 8.24593 # 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 2.163304 0.730860 -0.642777 2 6 0 1.583775 1.420430 0.351464 3 6 0 1.583739 -1.420422 0.351510 4 6 0 2.163280 -0.730898 -0.642757 5 6 0 -1.038064 0.672224 -1.248015 6 1 0 -0.548174 1.449345 -1.792998 7 6 0 -1.038058 -0.672243 -1.248005 8 1 0 -0.548160 -1.449367 -1.792977 9 1 0 1.580316 -2.509331 0.370729 10 1 0 1.580388 2.509340 0.370653 11 6 0 0.886079 -0.771297 1.508938 12 1 0 -0.165069 -1.138372 1.520142 13 1 0 1.344209 -1.138227 2.450740 14 6 0 0.886076 0.771360 1.508899 15 1 0 -0.165075 1.138433 1.520042 16 1 0 1.344165 1.138339 2.450702 17 8 0 -1.888667 -1.166149 -0.243170 18 8 0 -1.888679 1.166136 -0.243186 19 6 0 -2.488671 -0.000005 0.392057 20 1 0 -2.211635 0.000004 1.453535 21 1 0 -3.564480 -0.000012 0.172292 22 1 0 2.661653 1.222994 -1.474471 23 1 0 2.661604 -1.223071 -1.474443 --------------------------------------------------------------------- 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 C 3.258606 3.161042 3.716383 3.547351 0.000000 6 H 3.031723 3.024031 4.168876 3.664492 1.068136 7 C 3.547353 3.716395 3.161019 3.258578 1.344467 8 H 3.664476 4.168874 3.024013 3.031685 2.244580 9 H 3.444693 3.929810 1.089085 2.128339 4.427024 10 H 2.128338 1.089084 3.929810 3.444693 3.584881 11 C 2.918502 2.574915 1.499244 2.502532 3.658807 12 H 3.686946 3.312360 2.122164 3.203963 3.420976 13 H 3.705976 3.318294 2.131614 3.225914 4.757495 14 C 2.502532 1.499244 2.574916 2.918502 3.363438 15 H 3.203943 2.122162 3.312333 3.686914 2.939660 16 H 3.225933 2.131616 3.318322 3.706007 4.424114 17 O 4.491859 4.370564 3.532125 4.094801 2.261162 18 O 4.094839 3.532168 4.370541 4.491856 1.406121 19 C 4.821402 4.313247 4.313207 4.821379 2.290412 20 H 4.905993 4.199679 4.199635 4.905970 3.021179 21 H 5.831469 5.343621 5.343580 5.831444 2.975223 22 H 1.087318 2.129517 3.388768 2.181242 3.747337 23 H 2.181242 3.388768 2.129517 1.087318 4.163046 6 7 8 9 10 6 H 0.000000 7 C 2.244580 0.000000 8 H 2.898712 1.068136 0.000000 9 H 4.988316 3.584839 3.214896 0.000000 10 H 3.214926 4.427051 4.988323 5.018671 0.000000 11 C 4.229788 3.363458 3.663258 2.190490 3.541233 12 H 4.221368 2.939732 3.349662 2.499409 4.204016 13 H 5.318455 4.424145 4.656931 2.502423 4.205626 14 C 3.663231 3.658797 4.229780 3.541234 2.190490 15 H 3.349577 3.420926 4.221322 4.203985 2.499424 16 H 4.656894 4.757481 5.318452 4.205657 2.502409 17 O 3.322604 1.406120 2.068593 3.770259 5.091202 18 O 2.068593 2.261162 3.322604 5.091157 3.770334 19 C 3.261994 2.290412 3.261994 4.780568 4.780639 20 H 3.925260 3.021179 3.925260 4.674198 4.674274 21 H 3.880864 2.975223 3.880863 5.727564 5.727640 22 H 3.233525 4.163059 4.188777 4.301662 2.495657 23 H 4.188790 3.747289 3.233459 2.495657 4.301662 11 12 13 14 15 11 C 0.000000 12 H 1.113455 0.000000 13 H 1.109736 1.773114 0.000000 14 C 1.542657 2.179933 2.177952 0.000000 15 H 2.179934 2.276805 2.885709 1.113456 0.000000 16 H 2.177951 2.885679 2.276566 1.109735 1.773114 17 O 3.305300 2.465934 4.208256 3.810890 3.375023 18 O 3.810888 3.375043 4.797801 3.305286 2.465878 19 C 3.637479 2.822691 4.497188 3.637479 2.822675 20 H 3.192774 2.342813 3.864456 3.192783 2.342830 21 H 4.710518 3.829956 5.530108 4.710518 3.829940 22 H 4.003821 4.747011 4.766372 3.501020 4.118817 23 H 3.501021 4.118833 4.141230 4.003821 4.746973 16 17 18 19 20 16 H 0.000000 17 O 4.797793 0.000000 18 O 4.208217 2.332285 0.000000 19 C 4.497164 1.457192 1.457192 0.000000 20 H 3.864436 2.083993 2.083993 1.097035 0.000000 21 H 5.530081 2.083467 2.083467 1.098026 1.863270 22 H 4.141247 5.284838 4.714320 5.612975 5.815312 23 H 4.766410 4.714259 5.284825 5.612935 5.815275 21 22 23 21 H 0.000000 22 H 6.555326 0.000000 23 H 6.555283 2.446064 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568058 0.8628544 0.8310695 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8657293231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.569567209449E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.02D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000805227 -0.000000005 0.000205709 2 6 0.000707196 0.000001064 0.000149611 3 6 0.000707190 -0.000001054 0.000149607 4 6 0.000805213 0.000000013 0.000205700 5 6 -0.000667554 0.000001023 -0.000069669 6 1 -0.000051571 -0.000000164 -0.000001600 7 6 -0.000667572 -0.000001034 -0.000069684 8 1 -0.000051575 0.000000162 -0.000001602 9 1 0.000063978 0.000000373 0.000015268 10 1 0.000063980 -0.000000373 0.000015270 11 6 0.000502277 -0.000001597 0.000021031 12 1 0.000044281 0.000002116 -0.000014551 13 1 0.000025451 0.000000005 0.000006964 14 6 0.000502239 0.000001608 0.000021000 15 1 0.000044278 -0.000002121 -0.000014564 16 1 0.000025436 0.000000001 0.000006962 17 8 -0.001091096 -0.000000358 -0.000273671 18 8 -0.001091044 0.000000343 -0.000273631 19 6 -0.000722253 -0.000000003 -0.000114316 20 1 -0.000046625 -0.000000001 -0.000015182 21 1 -0.000060595 0.000000001 0.000004591 22 1 0.000076571 -0.000000343 0.000023380 23 1 0.000076568 0.000000344 0.000023378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091096 RMS 0.000317070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001614083 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 8.50360 # 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 2.175811 0.730860 -0.639634 2 6 0 1.594471 1.420445 0.353504 3 6 0 1.594435 -1.420436 0.353550 4 6 0 2.175787 -0.730898 -0.639614 5 6 0 -1.047978 0.672223 -1.248721 6 1 0 -0.556954 1.449323 -1.792741 7 6 0 -1.047971 -0.672241 -1.248711 8 1 0 -0.556940 -1.449345 -1.792721 9 1 0 1.591758 -2.509336 0.373194 10 1 0 1.591830 2.509345 0.373119 11 6 0 0.893464 -0.771300 1.508950 12 1 0 -0.157867 -1.137969 1.516892 13 1 0 1.348667 -1.138295 2.452142 14 6 0 0.893460 0.771363 1.508911 15 1 0 -0.157874 1.138028 1.516790 16 1 0 1.348620 1.138409 2.452104 17 8 0 -1.901095 -1.166166 -0.246094 18 8 0 -1.901106 1.166153 -0.246110 19 6 0 -2.499961 -0.000005 0.390202 20 1 0 -2.220924 0.000004 1.451166 21 1 0 -3.576131 -0.000011 0.172364 22 1 0 2.676091 1.222980 -1.470195 23 1 0 2.676042 -1.223057 -1.470168 --------------------------------------------------------------------- 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 C 3.281347 3.179544 3.732136 3.568251 0.000000 6 H 3.051860 3.039052 4.179780 3.681160 1.068152 7 C 3.568255 3.732148 3.179520 3.281319 1.344464 8 H 3.681146 4.179778 3.039034 3.051822 2.244572 9 H 3.444679 3.929831 1.089081 2.128312 4.440848 10 H 2.128312 1.089081 3.929831 3.444679 3.601940 11 C 2.918443 2.574919 1.499229 2.502461 3.668474 12 H 3.686350 3.312044 2.122196 3.203461 3.423113 13 H 3.706344 3.318411 2.131688 3.226307 4.766368 14 C 2.502461 1.499229 2.574919 2.918443 3.373950 15 H 3.203441 2.122194 3.312016 3.686317 2.942330 16 H 3.226326 2.131691 3.318439 3.706377 4.433634 17 O 4.513839 4.389653 3.555694 4.118893 2.261137 18 O 4.118931 3.555737 4.389629 4.513835 1.406066 19 C 4.843302 4.333982 4.333942 4.843279 2.290461 20 H 4.923096 4.216604 4.216560 4.923073 3.019449 21 H 5.854771 5.365224 5.365183 5.854747 2.977069 22 H 1.087334 2.129501 3.388757 2.181240 3.771084 23 H 2.181240 3.388757 2.129501 1.087334 4.184429 6 7 8 9 10 6 H 0.000000 7 C 2.244572 0.000000 8 H 2.898668 1.068152 0.000000 9 H 4.997922 3.601897 3.229810 0.000000 10 H 3.229841 4.440876 4.997930 5.018682 0.000000 11 C 4.235097 3.373971 3.669393 2.190508 3.541251 12 H 4.219837 2.942405 3.348096 2.499976 4.203874 13 H 5.324115 4.433666 4.663363 2.502173 4.205562 14 C 3.669365 3.668464 4.235089 3.541251 2.190508 15 H 3.348009 3.423060 4.219788 4.203842 2.499992 16 H 4.663324 4.766354 5.324111 4.205594 2.502158 17 O 3.322591 1.406066 2.068573 3.793105 5.108163 18 O 2.068573 2.261137 3.322591 5.108117 3.793180 19 C 3.262065 2.290461 3.262065 4.799917 4.799988 20 H 3.923297 3.019448 3.923296 4.689921 4.689997 21 H 3.882993 2.977069 3.882993 5.748401 5.748478 22 H 3.256970 4.184443 4.206880 4.301633 2.495630 23 H 4.206891 3.771036 3.256903 2.495630 4.301633 11 12 13 14 15 11 C 0.000000 12 H 1.113466 0.000000 13 H 1.109733 1.773228 0.000000 14 C 1.542663 2.179656 2.178002 0.000000 15 H 2.179657 2.275996 2.885515 1.113467 0.000000 16 H 2.178002 2.885484 2.276704 1.109732 1.773228 17 O 3.323501 2.479468 4.224004 3.826695 3.384655 18 O 3.826694 3.384677 4.811660 3.323486 2.479408 19 C 3.655384 2.837217 4.512122 3.655383 2.837198 20 H 3.208997 2.357012 3.878100 3.209006 2.357028 21 H 4.728491 3.845417 5.544972 4.728490 3.845399 22 H 4.003775 4.746376 4.766803 3.500972 4.118332 23 H 3.500973 4.118350 4.141693 4.003776 4.746337 16 17 18 19 20 16 H 0.000000 17 O 4.811651 0.000000 18 O 4.223961 2.332318 0.000000 19 C 4.512095 1.457204 1.457204 0.000000 20 H 3.878078 2.083971 2.083971 1.097045 0.000000 21 H 5.544943 2.083451 2.083451 1.097995 1.863309 22 H 4.141710 5.306324 4.738391 5.634562 5.831877 23 H 4.766842 4.738330 5.306310 5.634522 5.831838 21 22 23 21 H 0.000000 22 H 6.579057 0.000000 23 H 6.579013 2.446037 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7581041 0.8548587 0.8233627 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3677181904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.571389832781E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.87D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000752146 0.000000691 0.000185188 2 6 0.000624831 -0.000000196 0.000110416 3 6 0.000624815 0.000000205 0.000110405 4 6 0.000752124 -0.000000683 0.000185174 5 6 -0.000569837 0.000001071 -0.000017642 6 1 -0.000042761 -0.000000285 0.000003664 7 6 -0.000569855 -0.000001082 -0.000017655 8 1 -0.000042763 0.000000284 0.000003662 9 1 0.000055479 0.000000335 0.000011167 10 1 0.000055482 -0.000000335 0.000011169 11 6 0.000418179 -0.000001795 -0.000019326 12 1 0.000037638 0.000001818 -0.000017525 13 1 0.000018666 0.000000211 0.000003078 14 6 0.000418128 0.000001807 -0.000019362 15 1 0.000037635 -0.000001825 -0.000017540 16 1 0.000018649 -0.000000204 0.000003074 17 8 -0.000971568 -0.000000019 -0.000215447 18 8 -0.000971521 0.000000005 -0.000215409 19 6 -0.000683964 -0.000000003 -0.000117619 20 1 -0.000050187 -0.000000002 -0.000012087 21 1 -0.000057429 0.000000001 -0.000003070 22 1 0.000073059 -0.000000456 0.000022845 23 1 0.000073054 0.000000456 0.000022841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971568 RMS 0.000282328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001688943 at pt 96 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.76126 # 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 2.188877 0.730860 -0.636485 2 6 0 1.605056 1.420458 0.355158 3 6 0 1.605020 -1.420449 0.355203 4 6 0 2.188852 -0.730898 -0.636465 5 6 0 -1.057414 0.672221 -1.248660 6 1 0 -0.565003 1.449304 -1.791483 7 6 0 -1.057408 -0.672240 -1.248651 8 1 0 -0.564989 -1.449326 -1.791463 9 1 0 1.602908 -2.509341 0.375176 10 1 0 1.602982 2.509351 0.375102 11 6 0 0.900296 -0.771303 1.508296 12 1 0 -0.151198 -1.137598 1.512670 13 1 0 1.352267 -1.138348 2.453022 14 6 0 0.900291 0.771366 1.508257 15 1 0 -0.151207 1.137656 1.512565 16 1 0 1.352216 1.138463 2.452984 17 8 0 -1.913490 -1.166177 -0.248630 18 8 0 -1.913500 1.166164 -0.248645 19 6 0 -2.511906 -0.000005 0.388099 20 1 0 -2.232005 0.000003 1.448842 21 1 0 -3.588206 -0.000011 0.171033 22 1 0 2.691538 1.222968 -1.465635 23 1 0 2.691487 -1.223045 -1.465609 --------------------------------------------------------------------- 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 1.461757 2.439767 1.341547 0.000000 5 C 3.304028 3.197005 3.747025 3.589118 0.000000 6 H 3.071487 3.052549 4.189599 3.697440 1.068168 7 C 3.589122 3.747039 3.196981 3.304000 1.344461 8 H 3.697426 4.189599 3.052531 3.071449 2.244566 9 H 3.444665 3.929851 1.089077 2.128288 4.453818 10 H 2.128288 1.089077 3.929851 3.444665 3.617921 11 C 2.918393 2.574923 1.499216 2.502401 3.676574 12 H 3.685912 3.311784 2.122271 3.203127 3.423685 13 H 3.706603 3.318497 2.131739 3.226581 4.773592 14 C 2.502401 1.499216 2.574923 2.918393 3.382755 15 H 3.203105 2.122269 3.311754 3.685878 2.943162 16 H 3.226601 2.131741 3.318527 3.706638 4.441381 17 O 4.536363 4.408560 3.578991 4.143560 2.261114 18 O 4.143598 3.579034 4.408535 4.536358 1.406020 19 C 4.866343 4.355247 4.355207 4.866320 2.290506 20 H 4.942362 4.235195 4.235150 4.942338 3.017957 21 H 5.878855 5.387171 5.387129 5.878830 2.978646 22 H 1.087350 2.129492 3.388750 2.181239 3.795397 23 H 2.181240 3.388750 2.129492 1.087350 4.206347 6 7 8 9 10 6 H 0.000000 7 C 2.244566 0.000000 8 H 2.898630 1.068168 0.000000 9 H 5.006508 3.617878 3.243106 0.000000 10 H 3.243138 4.453848 5.006518 5.018692 0.000000 11 C 4.238719 3.382777 3.673580 2.190526 3.541268 12 H 4.216719 2.943241 3.344502 2.500492 4.203741 13 H 5.328010 4.441416 4.667787 2.501977 4.205510 14 C 3.673549 3.676564 4.238711 3.541269 2.190526 15 H 3.344411 3.423629 4.216668 4.203708 2.500509 16 H 4.667746 4.773576 5.328007 4.205545 2.501961 17 O 3.322583 1.406020 2.068565 3.815531 5.124853 18 O 2.068565 2.261113 3.322583 5.124805 3.815607 19 C 3.262133 2.290506 3.262133 4.819610 4.819682 20 H 3.921617 3.017956 3.921617 4.707030 4.707108 21 H 3.884809 2.978646 3.884809 5.769409 5.769486 22 H 3.280619 4.206363 4.225196 4.301608 2.495606 23 H 4.225206 3.795348 3.280552 2.495606 4.301608 11 12 13 14 15 11 C 0.000000 12 H 1.113477 0.000000 13 H 1.109733 1.773322 0.000000 14 C 1.542669 2.179402 2.178043 0.000000 15 H 2.179403 2.275254 2.885323 1.113478 0.000000 16 H 2.178043 2.885290 2.276811 1.109732 1.773322 17 O 3.340675 2.491719 4.238498 3.841625 3.393389 18 O 3.841624 3.393414 4.824419 3.340657 2.491656 19 C 3.673264 2.851617 4.526761 3.673262 2.851596 20 H 3.226416 2.372334 3.892458 3.226424 2.372348 21 H 4.746559 3.860974 5.559816 4.746556 3.860953 22 H 4.003739 4.745916 4.767110 3.500934 4.118027 23 H 3.500935 4.118046 4.142023 4.003739 4.745874 16 17 18 19 20 16 H 0.000000 17 O 4.824408 0.000000 18 O 4.238451 2.332341 0.000000 19 C 4.526732 1.457218 1.457218 0.000000 20 H 3.892433 2.083948 2.083949 1.097051 0.000000 21 H 5.559784 2.083443 2.083443 1.097970 1.863351 22 H 4.142040 5.328733 4.763472 5.657546 5.850735 23 H 4.767151 4.763410 5.328716 5.657505 5.850696 21 22 23 21 H 0.000000 22 H 6.603752 0.000000 23 H 6.603707 2.446012 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7599767 0.8470692 0.8157308 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8865185361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.573019143956E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000701325 0.000001587 0.000167052 2 6 0.000554001 -0.000001663 0.000078026 3 6 0.000553977 0.000001672 0.000078009 4 6 0.000701296 -0.000001579 0.000167033 5 6 -0.000484695 0.000001093 0.000026129 6 1 -0.000035163 -0.000000455 0.000008182 7 6 -0.000484709 -0.000001103 0.000026119 8 1 -0.000035166 0.000000454 0.000008179 9 1 0.000048488 0.000000389 0.000007956 10 1 0.000048494 -0.000000389 0.000007959 11 6 0.000343999 -0.000002123 -0.000054001 12 1 0.000031978 0.000001656 -0.000020390 13 1 0.000012326 0.000000414 -0.000000402 14 6 0.000343942 0.000002137 -0.000054041 15 1 0.000031976 -0.000001663 -0.000020407 16 1 0.000012307 -0.000000407 -0.000000407 17 8 -0.000865523 0.000000424 -0.000166354 18 8 -0.000865480 -0.000000437 -0.000166321 19 6 -0.000645714 -0.000000004 -0.000118460 20 1 -0.000052460 -0.000000002 -0.000009785 21 1 -0.000053921 0.000000002 -0.000008990 22 1 0.000069363 -0.000000612 0.000022459 23 1 0.000069358 0.000000612 0.000022454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865523 RMS 0.000252259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002209145 at pt 13 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.01891 # 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 2.202448 0.730860 -0.633343 2 6 0 1.615513 1.420469 0.356427 3 6 0 1.615476 -1.420461 0.356471 4 6 0 2.202423 -0.730897 -0.633324 5 6 0 -1.066319 0.672219 -1.247808 6 1 0 -0.572253 1.449286 -1.789185 7 6 0 -1.066313 -0.672238 -1.247799 8 1 0 -0.572240 -1.449308 -1.789165 9 1 0 1.613798 -2.509346 0.376704 10 1 0 1.613873 2.509355 0.376631 11 6 0 0.906507 -0.771305 1.506939 12 1 0 -0.145131 -1.137256 1.507368 13 1 0 1.354877 -1.138389 2.453367 14 6 0 0.906500 0.771369 1.506899 15 1 0 -0.145141 1.137312 1.507258 16 1 0 1.354822 1.138505 2.453329 17 8 0 -1.925805 -1.166184 -0.250765 18 8 0 -1.925815 1.166171 -0.250780 19 6 0 -2.524446 -0.000005 0.385775 20 1 0 -2.244790 0.000003 1.446586 21 1 0 -3.600653 -0.000011 0.168353 22 1 0 2.707941 1.222956 -1.460798 23 1 0 2.707888 -1.223033 -1.460772 --------------------------------------------------------------------- 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 C 3.326536 3.213358 3.760990 3.609848 0.000000 6 H 3.090481 3.064441 4.198267 3.713225 1.068187 7 C 3.609853 3.761005 3.213333 3.326508 1.344458 8 H 3.713213 4.198268 3.064423 3.090443 2.244563 9 H 3.444653 3.929868 1.089075 2.128266 4.465918 10 H 2.128265 1.089074 3.929868 3.444653 3.632809 11 C 2.918351 2.574926 1.499206 2.502351 3.682993 12 H 3.685598 3.311570 2.122382 3.202920 3.422541 13 H 3.706784 3.318561 2.131772 3.226770 4.779036 14 C 2.502350 1.499205 2.574927 2.918351 3.389728 15 H 3.202898 2.122380 3.311538 3.685561 2.941984 16 H 3.226792 2.131774 3.318593 3.706820 4.447219 17 O 4.559344 4.427233 3.601953 4.168704 2.261092 18 O 4.168742 3.601995 4.427206 4.559337 1.405982 19 C 4.890429 4.376970 4.376929 4.890405 2.290549 20 H 4.963687 4.255363 4.255317 4.963663 3.016692 21 H 5.903632 5.409392 5.409350 5.903607 2.979976 22 H 1.087365 2.129487 3.388746 2.181239 3.820171 23 H 2.181239 3.388746 2.129487 1.087365 4.228708 6 7 8 9 10 6 H 0.000000 7 C 2.244563 0.000000 8 H 2.898595 1.068187 0.000000 9 H 5.014047 3.632764 3.254755 0.000000 10 H 3.254788 4.465950 5.014058 5.018701 0.000000 11 C 4.240541 3.389751 3.675688 2.190543 3.541285 12 H 4.211875 2.942068 3.338702 2.500973 4.203622 13 H 5.330022 4.447256 4.670068 2.501818 4.205467 14 C 3.675656 3.682981 4.240532 3.541285 2.190543 15 H 3.338606 3.422480 4.211820 4.203586 2.500990 16 H 4.670023 4.779020 5.330019 4.205503 2.501802 17 O 3.322578 1.405982 2.068567 3.837524 5.141258 18 O 2.068568 2.261092 3.322578 5.141208 3.837601 19 C 3.262201 2.290549 3.262200 4.839622 4.839696 20 H 3.920206 3.016692 3.920206 4.725483 4.725562 21 H 3.886338 2.979976 3.886338 5.790568 5.790646 22 H 3.304350 4.228726 4.243632 4.301586 2.495586 23 H 4.243639 3.820121 3.304282 2.495586 4.301586 11 12 13 14 15 11 C 0.000000 12 H 1.113491 0.000000 13 H 1.109735 1.773398 0.000000 14 C 1.542674 2.179169 2.178077 0.000000 15 H 2.179170 2.274568 2.885133 1.113492 0.000000 16 H 2.178076 2.885098 2.276894 1.109735 1.773398 17 O 3.356701 2.502532 4.251585 3.855573 3.401104 18 O 3.855572 3.401132 4.835943 3.356681 2.502465 19 C 3.690982 2.865737 4.540925 3.690979 2.865712 20 H 3.244878 2.388644 3.907319 3.244884 2.388656 21 H 4.764578 3.876457 5.574448 4.764574 3.876433 22 H 4.003712 4.745590 4.767328 3.500906 4.117860 23 H 3.500906 4.117879 4.142257 4.003712 4.745546 16 17 18 19 20 16 H 0.000000 17 O 4.835931 0.000000 18 O 4.251534 2.332355 0.000000 19 C 4.540892 1.457233 1.457233 0.000000 20 H 3.907291 2.083926 2.083926 1.097054 0.000000 21 H 5.574412 2.083443 2.083444 1.097950 1.863396 22 H 4.142276 5.351987 4.789473 5.681843 5.871800 23 H 4.767372 4.789411 5.351969 5.681800 5.871760 21 22 23 21 H 0.000000 22 H 6.629339 0.000000 23 H 6.629293 2.445989 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624406 0.8395183 0.8082071 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4247276856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.574482546846E-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 0.000653339 0.000002655 0.000151487 2 6 0.000492680 -0.000003339 0.000051251 3 6 0.000492651 0.000003347 0.000051228 4 6 0.000653301 -0.000002647 0.000151463 5 6 -0.000411170 0.000001097 0.000062363 6 1 -0.000028715 -0.000000673 0.000012006 7 6 -0.000411184 -0.000001107 0.000062352 8 1 -0.000028717 0.000000672 0.000012004 9 1 0.000042630 0.000000501 0.000005415 10 1 0.000042637 -0.000000501 0.000005420 11 6 0.000279403 -0.000002572 -0.000083220 12 1 0.000027296 0.000001594 -0.000022931 13 1 0.000006594 0.000000626 -0.000003568 14 6 0.000279341 0.000002587 -0.000083266 15 1 0.000027295 -0.000001602 -0.000022949 16 1 0.000006572 -0.000000619 -0.000003574 17 8 -0.000771980 0.000001024 -0.000125566 18 8 -0.000771940 -0.000001038 -0.000125534 19 6 -0.000607568 -0.000000005 -0.000117249 20 1 -0.000053615 -0.000000002 -0.000008318 21 1 -0.000050007 0.000000001 -0.000013344 22 1 0.000065583 -0.000000811 0.000022269 23 1 0.000065576 0.000000811 0.000022262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771980 RMS 0.000226374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003042164 at pt 13 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.27655 # 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 2.216467 0.730860 -0.630215 2 6 0 1.625814 1.420479 0.357313 3 6 0 1.625776 -1.420470 0.357357 4 6 0 2.216441 -0.730897 -0.630196 5 6 0 -1.074652 0.672218 -1.246160 6 1 0 -0.578663 1.449269 -1.785836 7 6 0 -1.074647 -0.672237 -1.246151 8 1 0 -0.578651 -1.449291 -1.785817 9 1 0 1.624431 -2.509350 0.377800 10 1 0 1.624508 2.509359 0.377728 11 6 0 0.912044 -0.771308 1.504860 12 1 0 -0.139715 -1.136941 1.500929 13 1 0 1.356410 -1.138419 2.453168 14 6 0 0.912035 0.771372 1.504818 15 1 0 -0.139728 1.136995 1.500814 16 1 0 1.356350 1.138538 2.453129 17 8 0 -1.937995 -1.166187 -0.252501 18 8 0 -1.938004 1.166174 -0.252516 19 6 0 -2.537497 -0.000005 0.383260 20 1 0 -2.259133 0.000003 1.444413 21 1 0 -3.613400 -0.000011 0.164417 22 1 0 2.725234 1.222946 -1.455687 23 1 0 2.725179 -1.223023 -1.455662 --------------------------------------------------------------------- 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 C 3.348774 3.228550 3.773979 3.630349 0.000000 6 H 3.108749 3.074676 4.205738 3.728436 1.068207 7 C 3.630356 3.773996 3.228525 3.348745 1.344454 8 H 3.728426 4.205741 3.074658 3.108711 2.244560 9 H 3.444642 3.929883 1.089072 2.128245 4.477127 10 H 2.128245 1.089072 3.929883 3.444642 3.646583 11 C 2.918317 2.574930 1.499196 2.502309 3.687660 12 H 3.685383 3.311397 2.122523 3.202817 3.419599 13 H 3.706906 3.318606 2.131791 3.226897 4.782624 14 C 2.502309 1.499196 2.574930 2.918317 3.394796 15 H 3.202793 2.122520 3.311363 3.685343 2.938702 16 H 3.226920 2.131794 3.318640 3.706945 4.451063 17 O 4.582686 4.445610 3.624507 4.194218 2.261073 18 O 4.194256 3.624550 4.445582 4.582678 1.405951 19 C 4.915432 4.399046 4.399004 4.915407 2.290591 20 H 4.986906 4.276956 4.276909 4.986881 3.015634 21 H 5.928993 5.431792 5.431749 5.928967 2.981084 22 H 1.087381 2.129487 3.388744 2.181240 3.845301 23 H 2.181240 3.388744 2.129487 1.087381 4.251417 6 7 8 9 10 6 H 0.000000 7 C 2.244560 0.000000 8 H 2.898561 1.068207 0.000000 9 H 5.020519 3.646535 3.264741 0.000000 10 H 3.264776 4.477161 5.020533 5.018709 0.000000 11 C 4.240501 3.394821 3.675648 2.190560 3.541300 12 H 4.205233 2.938791 3.330605 2.501427 4.203519 13 H 5.330084 4.451103 4.670128 2.501687 4.205427 14 C 3.675614 3.687647 4.240492 3.541301 2.190560 15 H 3.330503 3.419533 4.205173 4.203481 2.501446 16 H 4.670081 4.782606 5.330080 4.205466 2.501669 17 O 3.322577 1.405951 2.068580 3.859047 5.157350 18 O 2.068580 2.261073 3.322577 5.157298 3.859125 19 C 3.262270 2.290591 3.262270 4.859886 4.859962 20 H 3.919039 3.015634 3.919039 4.745164 4.745246 21 H 3.887613 2.981083 3.887613 5.811815 5.811895 22 H 3.328056 4.251437 4.262100 4.301566 2.495569 23 H 4.262104 3.845249 3.327986 2.495570 4.301566 11 12 13 14 15 11 C 0.000000 12 H 1.113508 0.000000 13 H 1.109739 1.773458 0.000000 14 C 1.542679 2.178957 2.178104 0.000000 15 H 2.178958 2.273936 2.884946 1.113509 0.000000 16 H 2.178103 2.884909 2.276957 1.109738 1.773458 17 O 3.371493 2.511808 4.263158 3.868460 3.407716 18 O 3.868459 3.407748 4.846136 3.371471 2.511736 19 C 3.708399 2.879438 4.554450 3.708395 2.879409 20 H 3.264190 2.405778 3.922466 3.264195 2.405787 21 H 4.782398 3.891704 5.588682 4.782392 3.891676 22 H 4.003691 4.745374 4.767480 3.500885 4.117802 23 H 3.500886 4.117823 4.142420 4.003691 4.745327 16 17 18 19 20 16 H 0.000000 17 O 4.846122 0.000000 18 O 4.263102 2.332362 0.000000 19 C 4.554413 1.457249 1.457250 0.000000 20 H 3.922434 2.083902 2.083902 1.097056 0.000000 21 H 5.588641 2.083452 2.083452 1.097934 1.863446 22 H 4.142440 5.375995 4.816289 5.707335 5.894921 23 H 4.767527 4.816225 5.375975 5.707291 5.894879 21 22 23 21 H 0.000000 22 H 6.655723 0.000000 23 H 6.655675 2.445969 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7655015 0.8322343 0.8008239 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9845747841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.575804082739E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.45D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000608367 0.000003870 0.000138474 2 6 0.000439368 -0.000005203 0.000029207 3 6 0.000439331 0.000005211 0.000029177 4 6 0.000608326 -0.000003861 0.000138446 5 6 -0.000348370 0.000001081 0.000091618 6 1 -0.000023352 -0.000000930 0.000015169 7 6 -0.000348383 -0.000001092 0.000091609 8 1 -0.000023354 0.000000929 0.000015167 9 1 0.000037646 0.000000654 0.000003395 10 1 0.000037655 -0.000000653 0.000003401 11 6 0.000223897 -0.000003119 -0.000107260 12 1 0.000023543 0.000001602 -0.000025020 13 1 0.000001554 0.000000852 -0.000006466 14 6 0.000223829 0.000003138 -0.000107310 15 1 0.000023544 -0.000001612 -0.000025041 16 1 0.000001530 -0.000000846 -0.000006475 17 8 -0.000689719 0.000001788 -0.000092138 18 8 -0.000689682 -0.000001802 -0.000092109 19 6 -0.000569703 -0.000000005 -0.000114423 20 1 -0.000053839 -0.000000002 -0.000007629 21 1 -0.000045724 0.000000001 -0.000016350 22 1 0.000061772 -0.000001047 0.000022283 23 1 0.000061765 0.000001046 0.000022274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689719 RMS 0.000204158 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004190381 at pt 17 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.53420 # 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 2.230866 0.730860 -0.627102 2 6 0 1.635926 1.420488 0.357828 3 6 0 1.635887 -1.420479 0.357872 4 6 0 2.230839 -0.730897 -0.627084 5 6 0 -1.082395 0.672216 -1.243735 6 1 0 -0.584224 1.449252 -1.781465 7 6 0 -1.082390 -0.672235 -1.243726 8 1 0 -0.584213 -1.449274 -1.781446 9 1 0 1.634795 -2.509353 0.378484 10 1 0 1.634874 2.509363 0.378414 11 6 0 0.916879 -0.771310 1.502061 12 1 0 -0.134975 -1.136651 1.493346 13 1 0 1.356829 -1.138441 2.452424 14 6 0 0.916869 0.771374 1.502018 15 1 0 -0.134989 1.136703 1.493225 16 1 0 1.356762 1.138563 2.452384 17 8 0 -1.950017 -1.166188 -0.253847 18 8 0 -1.950026 1.166174 -0.253861 19 6 0 -2.550961 -0.000005 0.380591 20 1 0 -2.274845 0.000002 1.442334 21 1 0 -3.626361 -0.000010 0.159354 22 1 0 2.743336 1.222936 -1.450306 23 1 0 2.743278 -1.223013 -1.450283 --------------------------------------------------------------------- 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 2.439761 1.341502 0.000000 5 C 3.370663 3.242559 3.785971 3.650548 0.000000 6 H 3.126240 3.083257 4.212008 3.743024 1.068229 7 C 3.650557 3.785989 3.242532 3.370634 1.344451 8 H 3.743016 4.212013 3.083238 3.126201 2.244557 9 H 3.444631 3.929896 1.089070 2.128225 4.487438 10 H 2.128225 1.089070 3.929896 3.444632 3.659239 11 C 2.918289 2.574932 1.499187 2.502275 3.690564 12 H 3.685254 3.311261 2.122690 3.202801 3.414852 13 H 3.706980 3.318636 2.131799 3.226973 4.784337 14 C 2.502275 1.499187 2.574933 2.918289 3.397948 15 H 3.202775 2.122688 3.311225 3.685211 2.933305 16 H 3.226998 2.131802 3.318673 3.707023 4.452894 17 O 4.606288 4.463634 3.646584 4.219993 2.261056 18 O 4.220031 3.646627 4.463604 4.606278 1.405926 19 C 4.941202 4.421351 4.421307 4.941175 2.290634 20 H 5.011801 4.299775 4.299727 5.011775 3.014760 21 H 5.954813 5.454254 5.454210 5.954786 2.981998 22 H 1.087396 2.129491 3.388745 2.181241 3.870683 23 H 2.181241 3.388745 2.129491 1.087396 4.274381 6 7 8 9 10 6 H 0.000000 7 C 2.244557 0.000000 8 H 2.898526 1.068229 0.000000 9 H 5.025931 3.659189 3.273082 0.000000 10 H 3.273120 4.487475 5.025948 5.018716 0.000000 11 C 4.238602 3.397976 3.673464 2.190576 3.541315 12 H 4.196797 2.933401 3.320213 2.501862 4.203434 13 H 5.328195 4.452939 4.667967 2.501577 4.205390 14 C 3.673427 3.690550 4.238593 3.541316 2.190576 15 H 3.320104 3.414781 4.196731 4.203392 2.501883 16 H 4.667916 4.784317 5.328190 4.205432 2.501558 17 O 3.322579 1.405926 2.068603 3.880053 5.173091 18 O 2.068603 2.261056 3.322579 5.173036 3.880133 19 C 3.262343 2.290633 3.262343 4.880305 4.880384 20 H 3.918087 3.014759 3.918086 4.765913 4.765997 21 H 3.888668 2.981998 3.888668 5.833059 5.833142 22 H 3.351648 4.274404 4.280531 4.301549 2.495556 23 H 4.280532 3.870628 3.351576 2.495556 4.301549 11 12 13 14 15 11 C 0.000000 12 H 1.113529 0.000000 13 H 1.109743 1.773503 0.000000 14 C 1.542684 2.178764 2.178125 0.000000 15 H 2.178765 2.273354 2.884764 1.113530 0.000000 16 H 2.178124 2.884724 2.277004 1.109743 1.773503 17 O 3.385002 2.519510 4.273161 3.880238 3.413194 18 O 3.880239 3.413231 4.854948 3.384977 2.519431 19 C 3.725388 2.892606 4.567203 3.725382 2.892572 20 H 3.284143 2.423557 3.937689 3.284147 2.423564 21 H 4.799875 3.906567 5.602355 4.799868 3.906534 22 H 4.003678 4.745252 4.767578 3.500872 4.117835 23 H 3.500873 4.117858 4.142525 4.003678 4.745200 16 17 18 19 20 16 H 0.000000 17 O 4.854931 0.000000 18 O 4.273099 2.332362 0.000000 19 C 4.567161 1.457267 1.457267 0.000000 20 H 3.937651 2.083877 2.083877 1.097058 0.000000 21 H 5.602309 2.083467 2.083467 1.097922 1.863500 22 H 4.142547 5.400648 4.843795 5.733877 5.919888 23 H 4.767629 4.843729 5.400624 5.733831 5.919845 21 22 23 21 H 0.000000 22 H 6.682788 0.000000 23 H 6.682737 2.445949 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691516 0.8252383 0.7936090 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5676475605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.577004327153E-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=1.70D-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= 43 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 0.000566320 0.000005196 0.000127844 2 6 0.000392905 -0.000007218 0.000011228 3 6 0.000392861 0.000007228 0.000011190 4 6 0.000566271 -0.000005187 0.000127812 5 6 -0.000295403 0.000001058 0.000114362 6 1 -0.000018996 -0.000001214 0.000017685 7 6 -0.000295416 -0.000001071 0.000114356 8 1 -0.000018998 0.000001213 0.000017683 9 1 0.000033363 0.000000831 0.000001790 10 1 0.000033372 -0.000000831 0.000001797 11 6 0.000176891 -0.000003737 -0.000126395 12 1 0.000020641 0.000001654 -0.000026590 13 1 -0.000002752 0.000001089 -0.000009111 14 6 0.000176820 0.000003759 -0.000126448 15 1 0.000020645 -0.000001665 -0.000026612 16 1 -0.000002779 -0.000001083 -0.000009122 17 8 -0.000617430 0.000002676 -0.000065116 18 8 -0.000617396 -0.000002693 -0.000065087 19 6 -0.000532342 -0.000000005 -0.000110391 20 1 -0.000053300 -0.000000001 -0.000007580 21 1 -0.000041186 0.000000001 -0.000018233 22 1 0.000057957 -0.000001313 0.000022474 23 1 0.000057950 0.000001312 0.000022464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617430 RMS 0.000185081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005684290 at pt 17 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.79186 # 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 2.245578 0.730860 -0.623998 2 6 0 1.645824 1.420496 0.357990 3 6 0 1.645784 -1.420486 0.358033 4 6 0 2.245549 -0.730897 -0.623981 5 6 0 -1.089554 0.672214 -1.240583 6 1 0 -0.588969 1.449233 -1.776135 7 6 0 -1.089549 -0.672233 -1.240574 8 1 0 -0.588958 -1.449256 -1.776117 9 1 0 1.644873 -2.509356 0.378782 10 1 0 1.644955 2.509366 0.378714 11 6 0 0.921012 -0.771312 1.498567 12 1 0 -0.130906 -1.136385 1.484659 13 1 0 1.356145 -1.138455 2.451147 14 6 0 0.921000 0.771377 1.498523 15 1 0 -0.130923 1.136435 1.484531 16 1 0 1.356070 1.138580 2.451107 17 8 0 -1.961834 -1.166186 -0.254824 18 8 0 -1.961842 1.166172 -0.254838 19 6 0 -2.564730 -0.000005 0.377805 20 1 0 -2.291712 0.000002 1.440350 21 1 0 -3.639446 -0.000010 0.153313 22 1 0 2.762152 1.222928 -1.444659 23 1 0 2.762091 -1.223004 -1.444639 --------------------------------------------------------------------- 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 C 3.392156 3.255404 3.796977 3.670399 0.000000 6 H 3.142950 3.090246 4.217118 3.756983 1.068252 7 C 3.670410 3.796998 3.255376 3.392125 1.344447 8 H 3.756978 4.217125 3.090226 3.142911 2.244555 9 H 3.444622 3.929907 1.089068 2.128207 4.496868 10 H 2.128206 1.089068 3.929907 3.444622 3.670803 11 C 2.918267 2.574935 1.499180 2.502248 3.691759 12 H 3.685202 3.311162 2.122882 3.202862 3.408369 13 H 3.707014 3.318651 2.131797 3.227005 4.784227 14 C 2.502248 1.499180 2.574935 2.918267 3.399244 15 H 3.202833 2.122879 3.311122 3.685156 2.925871 16 H 3.227032 2.131801 3.318692 3.707059 4.452769 17 O 4.630053 4.481257 3.668129 4.245919 2.261041 18 O 4.245958 3.668173 4.481225 4.630041 1.405907 19 C 4.967578 4.443757 4.443712 4.967551 2.290677 20 H 5.038123 4.323598 4.323548 5.038097 3.014043 21 H 5.980961 5.476661 5.476616 5.980933 2.982747 22 H 1.087411 2.129499 3.388748 2.181243 3.896226 23 H 2.181243 3.388748 2.129499 1.087411 4.297518 6 7 8 9 10 6 H 0.000000 7 C 2.244555 0.000000 8 H 2.898490 1.068252 0.000000 9 H 5.030323 3.670749 3.279848 0.000000 10 H 3.279889 4.496909 5.030344 5.018723 0.000000 11 C 4.234919 3.399275 3.669220 2.190591 3.541330 12 H 4.186648 2.925975 3.307621 2.502280 4.203368 13 H 5.324426 4.452818 4.663666 2.501486 4.205353 14 C 3.669180 3.691744 4.234908 3.541330 2.190592 15 H 3.307505 3.408290 4.186576 4.203323 2.502302 16 H 4.663611 4.784205 5.324421 4.205399 2.501465 17 O 3.322584 1.405907 2.068634 3.900500 5.188448 18 O 2.068634 2.261041 3.322584 5.188389 3.900583 19 C 3.262420 2.290677 3.262420 4.900775 4.900857 20 H 3.917318 3.014042 3.917318 4.787536 4.787623 21 H 3.889536 2.982747 3.889536 5.854202 5.854287 22 H 3.375071 4.297545 4.298880 4.301534 2.495544 23 H 4.298877 3.896168 3.374996 2.495545 4.301534 11 12 13 14 15 11 C 0.000000 12 H 1.113554 0.000000 13 H 1.109749 1.773535 0.000000 14 C 1.542689 2.178590 2.178141 0.000000 15 H 2.178592 2.272820 2.884587 1.113555 0.000000 16 H 2.178140 2.884543 2.277035 1.109749 1.773534 17 O 3.397221 2.525666 4.281593 3.890901 3.417551 18 O 3.890902 3.417594 4.862376 3.397192 2.525580 19 C 3.741846 2.905164 4.579091 3.741838 2.905125 20 H 3.304528 2.441807 3.952803 3.304530 2.441811 21 H 4.816886 3.920929 5.615339 4.816876 3.920891 22 H 4.003670 4.745213 4.767629 3.500865 4.117951 23 H 3.500866 4.117975 4.142581 4.003670 4.745157 16 17 18 19 20 16 H 0.000000 17 O 4.862356 0.000000 18 O 4.281524 2.332359 0.000000 19 C 4.579043 1.457286 1.457286 0.000000 20 H 3.952759 2.083850 2.083850 1.097060 0.000000 21 H 5.615286 2.083489 2.083489 1.097913 1.863559 22 H 4.142605 5.425829 4.871860 5.761303 5.946458 23 H 4.767684 4.871792 5.425802 5.761254 5.946413 21 22 23 21 H 0.000000 22 H 6.710406 0.000000 23 H 6.710353 2.445932 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7733679 0.8185406 0.7865827 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1746574138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.578100366034E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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 0.000526923 0.000006595 0.000119313 2 6 0.000352352 -0.000009319 -0.000003196 3 6 0.000352300 0.000009329 -0.000003242 4 6 0.000526868 -0.000006584 0.000119277 5 6 -0.000251339 0.000001029 0.000131012 6 1 -0.000015550 -0.000001503 0.000019561 7 6 -0.000251352 -0.000001043 0.000131007 8 1 -0.000015552 0.000001501 0.000019561 9 1 0.000029653 0.000001024 0.000000527 10 1 0.000029664 -0.000001024 0.000000536 11 6 0.000137752 -0.000004389 -0.000140894 12 1 0.000018483 0.000001724 -0.000027608 13 1 -0.000006312 0.000001330 -0.000011485 14 6 0.000137680 0.000004415 -0.000140950 15 1 0.000018490 -0.000001735 -0.000027632 16 1 -0.000006342 -0.000001324 -0.000011499 17 8 -0.000553841 0.000003624 -0.000043609 18 8 -0.000553811 -0.000003641 -0.000043584 19 6 -0.000495679 -0.000000005 -0.000105480 20 1 -0.000052131 -0.000000001 -0.000007990 21 1 -0.000036545 0.000000001 -0.000019201 22 1 0.000054148 -0.000001598 0.000022793 23 1 0.000054140 0.000001596 0.000022781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553841 RMS 0.000168613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007518470 at pt 17 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.04952 # 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 2.260537 0.730861 -0.620895 2 6 0 1.655490 1.420502 0.357827 3 6 0 1.655447 -1.420492 0.357869 4 6 0 2.260507 -0.730898 -0.620879 5 6 0 -1.096165 0.672211 -1.236775 6 1 0 -0.592967 1.449214 -1.769946 7 6 0 -1.096161 -0.672231 -1.236766 8 1 0 -0.592957 -1.449237 -1.769928 9 1 0 1.654654 -2.509359 0.378724 10 1 0 1.654741 2.509369 0.378659 11 6 0 0.924469 -0.771314 1.494424 12 1 0 -0.127475 -1.136144 1.474949 13 1 0 1.354414 -1.138460 2.449363 14 6 0 0.924455 0.771379 1.494378 15 1 0 -0.127495 1.136191 1.474813 16 1 0 1.354330 1.138589 2.449323 17 8 0 -1.973421 -1.166183 -0.255462 18 8 0 -1.973428 1.166169 -0.255475 19 6 0 -2.578700 -0.000006 0.374939 20 1 0 -2.309505 0.000001 1.438461 21 1 0 -3.652568 -0.000010 0.146459 22 1 0 2.781580 1.222920 -1.438751 23 1 0 2.781515 -1.222996 -1.438733 --------------------------------------------------------------------- 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 C 3.413239 3.267155 3.807055 3.689890 0.000000 6 H 3.158929 3.095771 4.221158 3.770352 1.068276 7 C 3.689904 3.807078 3.267124 3.413206 1.344443 8 H 3.770349 4.221167 3.095749 3.158889 2.244552 9 H 3.444613 3.929916 1.089067 2.128189 4.505467 10 H 2.128189 1.089067 3.929916 3.444613 3.681340 11 C 2.918250 2.574937 1.499173 2.502227 3.691364 12 H 3.685224 3.311097 2.123096 3.202995 3.400287 13 H 3.707007 3.318653 2.131786 3.226995 4.782413 14 C 2.502226 1.499173 2.574937 2.918250 3.398814 15 H 3.202964 2.123093 3.311054 3.685173 2.916557 16 H 3.227025 2.131789 3.318697 3.707058 4.450815 17 O 4.653893 4.498450 3.689110 4.271902 2.261027 18 O 4.271942 3.689155 4.498415 4.653879 1.405892 19 C 4.994404 4.466150 4.466103 4.994375 2.290721 20 H 5.065609 4.348192 4.348141 5.065581 3.013461 21 H 6.007314 5.498910 5.498863 6.007284 2.983356 22 H 1.087426 2.129510 3.388752 2.181246 3.921860 23 H 2.181246 3.388753 2.129510 1.087426 4.320764 6 7 8 9 10 6 H 0.000000 7 C 2.244552 0.000000 8 H 2.898451 1.068276 0.000000 9 H 5.033774 3.681281 3.285166 0.000000 10 H 3.285212 4.505512 5.033799 5.018728 0.000000 11 C 4.229594 3.398847 3.663079 2.190607 3.541343 12 H 4.174937 2.916670 3.293012 2.502681 4.203322 13 H 5.318920 4.450869 4.657386 2.501410 4.205315 14 C 3.663037 3.691348 4.229582 3.541344 2.190607 15 H 3.292887 3.400201 4.174857 4.203273 2.502706 16 H 4.657326 4.782388 5.318914 4.205365 2.501387 17 O 3.322592 1.405892 2.068673 3.920362 5.203398 18 O 2.068673 2.261027 3.322592 5.203335 3.920449 19 C 3.262500 2.290721 3.262499 4.921195 4.921280 20 H 3.916707 3.013460 3.916707 4.809833 4.809923 21 H 3.890247 2.983356 3.890247 5.875150 5.875239 22 H 3.398303 4.320795 4.317129 4.301521 2.495535 23 H 4.317121 3.921798 3.398225 2.495535 4.301521 11 12 13 14 15 11 C 0.000000 12 H 1.113583 0.000000 13 H 1.109756 1.773551 0.000000 14 C 1.542693 2.178435 2.178152 0.000000 15 H 2.178437 2.272336 2.884414 1.113584 0.000000 16 H 2.178151 2.884365 2.277049 1.109755 1.773551 17 O 3.408194 2.530363 4.288511 3.900483 3.420851 18 O 3.900486 3.420899 4.868469 3.408162 2.530269 19 C 3.757706 2.917076 4.590065 3.757695 2.917031 20 H 3.325154 2.460368 3.967659 3.325154 2.460370 21 H 4.833341 3.934713 5.627549 4.833329 3.934669 22 H 4.003666 4.745254 4.767635 3.500864 4.118142 23 H 3.500864 4.118168 4.142590 4.003666 4.745192 16 17 18 19 20 16 H 0.000000 17 O 4.868445 0.000000 18 O 4.288434 2.332352 0.000000 19 C 4.590010 1.457305 1.457305 0.000000 20 H 3.967608 2.083822 2.083822 1.097062 0.000000 21 H 5.627488 2.083515 2.083515 1.097905 1.863622 22 H 4.142616 5.451423 4.900353 5.789440 5.974364 23 H 4.767695 4.900283 5.451393 5.789388 5.974316 21 22 23 21 H 0.000000 22 H 6.738450 0.000000 23 H 6.738394 2.445916 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7781136 0.8121391 0.7797558 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8052935583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.579105891529E-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=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.85D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489803 0.000008015 0.000112533 2 6 0.000316905 -0.000011428 -0.000014472 3 6 0.000316846 0.000011439 -0.000014529 4 6 0.000489741 -0.000008003 0.000112492 5 6 -0.000215216 0.000000996 0.000141965 6 1 -0.000012906 -0.000001775 0.000020805 7 6 -0.000215226 -0.000001013 0.000141961 8 1 -0.000012908 0.000001773 0.000020803 9 1 0.000026426 0.000001220 -0.000000448 10 1 0.000026437 -0.000001220 -0.000000438 11 6 0.000105825 -0.000005033 -0.000150999 12 1 0.000016948 0.000001796 -0.000028069 13 1 -0.000009131 0.000001564 -0.000013555 14 6 0.000105753 0.000005063 -0.000151057 15 1 0.000016959 -0.000001808 -0.000028094 16 1 -0.000009163 -0.000001560 -0.000013573 17 8 -0.000497775 0.000004549 -0.000026821 18 8 -0.000497746 -0.000004569 -0.000026800 19 6 -0.000459856 -0.000000005 -0.000099930 20 1 -0.000050435 -0.000000001 -0.000008666 21 1 -0.000031967 0.000000001 -0.000019437 22 1 0.000050347 -0.000001887 0.000023172 23 1 0.000050338 0.000001885 0.000023158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497775 RMS 0.000154246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009633905 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.30720 # 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 2.275687 0.730862 -0.617776 2 6 0 1.664919 1.420507 0.357377 3 6 0 1.664874 -1.420497 0.357416 4 6 0 2.275654 -0.730898 -0.617761 5 6 0 -1.102291 0.672209 -1.232403 6 1 0 -0.596322 1.449193 -1.763024 7 6 0 -1.102287 -0.672229 -1.232395 8 1 0 -0.596313 -1.449217 -1.763007 9 1 0 1.664139 -2.509361 0.378347 10 1 0 1.664231 2.509372 0.378285 11 6 0 0.927303 -0.771316 1.489694 12 1 0 -0.124624 -1.135928 1.464330 13 1 0 1.351732 -1.138457 2.447109 14 6 0 0.927287 0.771381 1.489647 15 1 0 -0.124646 1.135973 1.464184 16 1 0 1.351638 1.138589 2.447069 17 8 0 -1.984766 -1.166178 -0.255796 18 8 0 -1.984772 1.166164 -0.255809 19 6 0 -2.592778 -0.000006 0.372024 20 1 0 -2.328004 0.000001 1.436658 21 1 0 -3.665653 -0.000010 0.138957 22 1 0 2.801519 1.222913 -1.432585 23 1 0 2.801448 -1.222989 -1.432571 --------------------------------------------------------------------- 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 C 3.433939 3.277926 3.816300 3.709044 0.000000 6 H 3.174276 3.100021 4.224263 3.783209 1.068301 7 C 3.709060 3.816326 3.277893 3.433905 1.344438 8 H 3.783210 4.224276 3.099997 3.174234 2.244549 9 H 3.444604 3.929924 1.089066 2.128171 4.513317 10 H 2.128171 1.089065 3.929924 3.444604 3.690952 11 C 2.918237 2.574939 1.499167 2.502210 3.689557 12 H 3.685316 3.311068 2.123332 3.203199 3.390805 13 H 3.706961 3.318639 2.131764 3.226944 4.779074 14 C 2.502210 1.499167 2.574939 2.918237 3.396848 15 H 3.203165 2.123328 3.311020 3.685260 2.905589 16 H 3.226977 2.131768 3.318687 3.707017 4.447223 17 O 4.677739 4.515210 3.709525 4.297868 2.261015 18 O 4.297908 3.709573 4.515172 4.677722 1.405881 19 C 5.021535 4.488435 4.488386 5.021505 2.290766 20 H 5.093998 4.373341 4.373288 5.093969 3.012992 21 H 6.033767 5.520922 5.520872 6.033735 2.983845 22 H 1.087441 2.129522 3.388758 2.181250 3.947541 23 H 2.181250 3.388759 2.129522 1.087441 4.344079 6 7 8 9 10 6 H 0.000000 7 C 2.244549 0.000000 8 H 2.898409 1.068301 0.000000 9 H 5.036398 3.690887 3.289216 0.000000 10 H 3.289268 4.513368 5.036428 5.018733 0.000000 11 C 4.222827 3.396884 3.655273 2.190621 3.541356 12 H 4.161870 2.905712 3.276635 2.503067 4.203297 13 H 5.311879 4.447283 4.649357 2.501350 4.205275 14 C 3.655226 3.689538 4.222815 3.541357 2.190621 15 H 3.276501 3.390710 4.161782 4.203243 2.503094 16 H 4.649291 4.779044 5.311872 4.205331 2.501325 17 O 3.322601 1.405881 2.068718 3.939642 5.217941 18 O 2.068719 2.261015 3.322601 5.217872 3.939734 19 C 3.262582 2.290766 3.262582 4.941482 4.941572 20 H 3.916228 3.012991 3.916227 4.832610 4.832704 21 H 3.890824 2.983845 3.890825 5.895832 5.895926 22 H 3.421362 4.344115 4.335287 4.301509 2.495526 23 H 4.335274 3.947474 3.421279 2.495526 4.301509 11 12 13 14 15 11 C 0.000000 12 H 1.113614 0.000000 13 H 1.109763 1.773552 0.000000 14 C 1.542697 2.178299 2.178157 0.000000 15 H 2.178301 2.271901 2.884244 1.113615 0.000000 16 H 2.178156 2.884191 2.277046 1.109763 1.773552 17 O 3.418011 2.533747 4.294028 3.909061 3.423197 18 O 3.909065 3.423252 4.873325 3.417975 2.533645 19 C 3.772940 2.928350 4.600131 3.772926 2.928299 20 H 3.345858 2.479110 3.982154 3.345856 2.479108 21 H 4.849191 3.947887 5.638952 4.849176 3.947837 22 H 4.003667 4.745372 4.767596 3.500866 4.118406 23 H 3.500866 4.118435 4.142552 4.003667 4.745305 16 17 18 19 20 16 H 0.000000 17 O 4.873297 0.000000 18 O 4.293943 2.332342 0.000000 19 C 4.600068 1.457325 1.457325 0.000000 20 H 3.982095 2.083791 2.083791 1.097064 0.000000 21 H 5.638884 2.083546 2.083546 1.097899 1.863689 22 H 4.142581 5.477327 4.929159 5.818125 6.003338 23 H 4.767663 4.929084 5.477292 5.818069 6.003287 21 22 23 21 H 0.000000 22 H 6.766801 0.000000 23 H 6.766741 2.445902 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833399 0.8060185 0.7731281 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4581949072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.580031434576E-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=3.87D-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 0.000454547 0.000009401 0.000107124 2 6 0.000285851 -0.000013463 -0.000022945 3 6 0.000285783 0.000013475 -0.000023013 4 6 0.000454479 -0.000009387 0.000107079 5 6 -0.000186057 0.000000958 0.000147635 6 1 -0.000010946 -0.000002008 0.000021426 7 6 -0.000186067 -0.000000981 0.000147631 8 1 -0.000010947 0.000002006 0.000021425 9 1 0.000023605 0.000001411 -0.000001177 10 1 0.000023618 -0.000001411 -0.000001165 11 6 0.000080450 -0.000005630 -0.000156943 12 1 0.000015912 0.000001854 -0.000027984 13 1 -0.000011225 0.000001782 -0.000015285 14 6 0.000080379 0.000005667 -0.000157001 15 1 0.000015927 -0.000001867 -0.000028009 16 1 -0.000011259 -0.000001779 -0.000015306 17 8 -0.000448173 0.000005378 -0.000014074 18 8 -0.000448144 -0.000005397 -0.000014060 19 6 -0.000424942 -0.000000006 -0.000093901 20 1 -0.000048283 -0.000000001 -0.000009427 21 1 -0.000027598 0.000000001 -0.000019091 22 1 0.000046551 -0.000002168 0.000023539 23 1 0.000046542 0.000002165 0.000023522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454547 RMS 0.000141515 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 = 0.000000010 at pt 14 Maximum DWI gradient std dev = 0.011963686 at pt 34 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.56489 # 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 2.290979 0.730863 -0.614624 2 6 0 1.674123 1.420512 0.356681 3 6 0 1.674075 -1.420501 0.356719 4 6 0 2.290944 -0.730899 -0.614611 5 6 0 -1.108015 0.672206 -1.227575 6 1 0 -0.599168 1.449170 -1.755518 7 6 0 -1.108012 -0.672228 -1.227567 8 1 0 -0.599159 -1.449195 -1.755500 9 1 0 1.673339 -2.509363 0.377693 10 1 0 1.673437 2.509374 0.377636 11 6 0 0.929592 -0.771317 1.484455 12 1 0 -0.122268 -1.135737 1.452935 13 1 0 1.348227 -1.138444 2.444433 14 6 0 0.929574 0.771384 1.484405 15 1 0 -0.122294 1.135779 1.452779 16 1 0 1.348123 1.138580 2.444393 17 8 0 -1.995874 -1.166173 -0.255870 18 8 0 -1.995880 1.166158 -0.255883 19 6 0 -2.606884 -0.000006 0.369090 20 1 0 -2.346997 0.000000 1.434930 21 1 0 -3.678645 -0.000010 0.130972 22 1 0 2.821873 1.222907 -1.426168 23 1 0 2.821797 -1.222983 -1.426158 --------------------------------------------------------------------- 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 C 3.454317 3.287875 3.824845 3.727915 0.000000 6 H 3.189129 3.103233 4.226605 3.795670 1.068327 7 C 3.727935 3.824875 3.287838 3.454280 1.344433 8 H 3.795674 4.226622 3.103205 3.189086 2.244545 9 H 3.444596 3.929931 1.089064 2.128154 4.520531 10 H 2.128154 1.089064 3.929931 3.444596 3.699779 11 C 2.918228 2.574940 1.499161 2.502197 3.686558 12 H 3.685480 3.311073 2.123589 3.203472 3.380161 13 H 3.706875 3.318610 2.131733 3.226850 4.774434 14 C 2.502197 1.499161 2.574940 2.918227 3.393588 15 H 3.203435 2.123585 3.311020 3.685418 2.893241 16 H 3.226887 2.131737 3.318663 3.706936 4.442237 17 O 4.701549 4.531560 3.729407 4.323768 2.261004 18 O 4.323810 3.729457 4.531518 4.701528 1.405873 19 C 5.048854 4.510548 4.510496 5.048821 2.290811 20 H 5.123050 4.398849 4.398793 5.123019 3.012618 21 H 6.060239 5.542648 5.542596 6.060205 2.984235 22 H 1.087455 2.129537 3.388765 2.181254 3.973252 23 H 2.181254 3.388766 2.129537 1.087455 4.367448 6 7 8 9 10 6 H 0.000000 7 C 2.244545 0.000000 8 H 2.898365 1.068327 0.000000 9 H 5.038339 3.699708 3.292220 0.000000 10 H 3.292280 4.520589 5.038376 5.018737 0.000000 11 C 4.214866 3.393628 3.646081 2.190635 3.541369 12 H 4.147692 2.893376 3.258793 2.503437 4.203292 13 H 5.303553 4.442302 4.639861 2.501306 4.205234 14 C 3.646031 3.686538 4.214852 3.541369 2.190635 15 H 3.258648 3.380056 4.147595 4.203232 2.503467 16 H 4.639790 4.774401 5.303545 4.205295 2.501278 17 O 3.322612 1.405872 2.068769 3.958369 5.232096 18 O 2.068769 2.261004 3.322612 5.232020 3.958468 19 C 3.262667 2.290811 3.262667 4.961578 4.961674 20 H 3.915859 3.012617 3.915858 4.855692 4.855792 21 H 3.891291 2.984235 3.891291 5.916202 5.916302 22 H 3.444297 4.367490 4.353395 4.301498 2.495518 23 H 4.353375 3.973181 3.444209 2.495518 4.301498 11 12 13 14 15 11 C 0.000000 12 H 1.113645 0.000000 13 H 1.109772 1.773536 0.000000 14 C 1.542701 2.178181 2.178156 0.000000 15 H 2.178183 2.271516 2.884076 1.113647 0.000000 16 H 2.178155 2.884018 2.277024 1.109772 1.773536 17 O 3.426806 2.536009 4.298304 3.916750 3.424729 18 O 3.916755 3.424792 4.877084 3.426767 2.535897 19 C 3.787562 2.939034 4.609337 3.787546 2.938976 20 H 3.366514 2.497927 3.996227 3.366510 2.497922 21 H 4.864430 3.960464 5.649564 4.864412 3.960407 22 H 4.003671 4.745567 4.767511 3.500872 4.118742 23 H 3.500872 4.118775 4.142466 4.003671 4.745493 16 17 18 19 20 16 H 0.000000 17 O 4.877051 0.000000 18 O 4.298209 2.332331 0.000000 19 C 4.609266 1.457345 1.457345 0.000000 20 H 3.996159 2.083759 2.083759 1.097067 0.000000 21 H 5.649486 2.083579 2.083579 1.097894 1.863758 22 H 4.142498 5.503452 4.958178 5.847210 6.033124 23 H 4.767584 4.958100 5.503412 5.847150 6.033070 21 22 23 21 H 0.000000 22 H 6.795362 0.000000 23 H 6.795297 2.445890 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7889883 0.8001513 0.7666890 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1310306423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= 0.000225 0.000000 -0.000139 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) = -0.580884726606E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.17D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000420747 0.000010699 0.000102711 2 6 0.000258548 -0.000015349 -0.000028913 3 6 0.000258475 0.000015363 -0.000028993 4 6 0.000420671 -0.000010682 0.000102663 5 6 -0.000162900 0.000000922 0.000148456 6 1 -0.000009556 -0.000002186 0.000021450 7 6 -0.000162907 -0.000000948 0.000148458 8 1 -0.000009558 0.000002183 0.000021449 9 1 0.000021130 0.000001589 -0.000001694 10 1 0.000021144 -0.000001589 -0.000001680 11 6 0.000060958 -0.000006152 -0.000158961 12 1 0.000015258 0.000001888 -0.000027382 13 1 -0.000012624 0.000001974 -0.000016640 14 6 0.000060891 0.000006194 -0.000159020 15 1 0.000015277 -0.000001902 -0.000027407 16 1 -0.000012660 -0.000001971 -0.000016665 17 8 -0.000404089 0.000006042 -0.000004790 18 8 -0.000404065 -0.000006066 -0.000004780 19 6 -0.000390953 -0.000000004 -0.000087483 20 1 -0.000045734 -0.000000001 -0.000010122 21 1 -0.000023557 0.000000000 -0.000018286 22 1 0.000042755 -0.000002427 0.000023823 23 1 0.000042747 0.000002423 0.000023805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420747 RMS 0.000130009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014418522 at pt 25 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 10.82260 # 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 2.306379 0.730865 -0.611420 2 6 0 1.683128 1.420516 0.355788 3 6 0 1.683077 -1.420504 0.355824 4 6 0 2.306341 -0.730900 -0.611409 5 6 0 -1.113442 0.672203 -1.222407 6 1 0 -0.601655 1.449146 -1.747585 7 6 0 -1.113438 -0.672226 -1.222398 8 1 0 -0.601647 -1.449172 -1.747567 9 1 0 1.682281 -2.509365 0.376809 10 1 0 1.682387 2.509377 0.376757 11 6 0 0.931432 -0.771319 1.478790 12 1 0 -0.120310 -1.135572 1.440914 13 1 0 1.344049 -1.138420 2.441391 14 6 0 0.931411 0.771386 1.478738 15 1 0 -0.120339 1.135611 1.440746 16 1 0 1.343934 1.138562 2.441351 17 8 0 -2.006767 -1.166167 -0.255732 18 8 0 -2.006772 1.166151 -0.255744 19 6 0 -2.620958 -0.000006 0.366162 20 1 0 -2.366293 0.000000 1.433264 21 1 0 -3.691504 -0.000010 0.122663 22 1 0 2.842557 1.222903 -1.419505 23 1 0 2.842475 -1.222978 -1.419499 --------------------------------------------------------------------- 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 C 3.474466 3.297191 3.832851 3.746589 0.000000 6 H 3.203663 3.105677 4.228382 3.807878 1.068353 7 C 3.746612 3.832887 3.297151 3.474427 1.344429 8 H 3.807887 4.228404 3.105646 3.203617 2.244540 9 H 3.444588 3.929937 1.089063 2.128136 4.527243 10 H 2.128136 1.089063 3.929937 3.444588 3.707990 11 C 2.918221 2.574940 1.499155 2.502188 3.682625 12 H 3.685713 3.311113 2.123867 3.203814 3.368625 13 H 3.706746 3.318564 2.131690 3.226712 4.768756 14 C 2.502187 1.499155 2.574941 2.918221 3.389313 15 H 3.203773 2.123863 3.311055 3.685645 2.879823 16 H 3.226752 2.131695 3.318623 3.706813 4.436136 17 O 4.725301 4.547550 3.748818 4.349582 2.260994 18 O 4.349626 3.748871 4.547503 4.725277 1.405866 19 C 5.076267 4.532454 4.532399 5.076232 2.290856 20 H 5.152549 4.424548 4.424489 5.152515 3.012321 21 H 6.086678 5.564073 5.564017 6.086642 2.984541 22 H 1.087469 2.129552 3.388773 2.181259 3.999005 23 H 2.181259 3.388774 2.129552 1.087469 4.390880 6 7 8 9 10 6 H 0.000000 7 C 2.244541 0.000000 8 H 2.898318 1.068353 0.000000 9 H 5.039764 3.707909 3.294436 0.000000 10 H 3.294505 4.527309 5.039809 5.018742 0.000000 11 C 4.205985 3.389355 3.635821 2.190649 3.541380 12 H 4.132672 2.879969 3.239820 2.503789 4.203308 13 H 5.294222 4.436207 4.629219 2.501277 4.205189 14 C 3.635768 3.682602 4.205970 3.541381 2.190649 15 H 3.239664 3.368509 4.132566 4.203242 2.503822 16 H 4.629142 4.768720 5.294212 4.205256 2.501247 17 O 3.322624 1.405866 2.068823 3.976602 5.245905 18 O 2.068823 2.260994 3.322624 5.245823 3.976708 19 C 3.262753 2.290856 3.262752 4.981452 4.981555 20 H 3.915580 3.012320 3.915579 4.878930 4.879036 21 H 3.891664 2.984541 3.891664 5.936246 5.936353 22 H 3.467191 4.390930 4.371516 4.301489 2.495509 23 H 4.371488 3.998928 3.467097 2.495509 4.301489 11 12 13 14 15 11 C 0.000000 12 H 1.113677 0.000000 13 H 1.109783 1.773503 0.000000 14 C 1.542704 2.178081 2.178149 0.000000 15 H 2.178083 2.271183 2.883911 1.113678 0.000000 16 H 2.178147 2.883846 2.276982 1.109782 1.773503 17 O 3.434746 2.537373 4.301536 3.923695 3.425614 18 O 3.923702 3.425685 4.879918 3.434703 2.537251 19 C 3.801623 2.949210 4.617775 3.801604 2.949144 20 H 3.387033 2.516748 4.009858 3.387027 2.516740 21 H 4.879091 3.972494 5.659442 4.879071 3.972430 22 H 4.003677 4.745838 4.767377 3.500880 4.119151 23 H 3.500880 4.119186 4.142331 4.003677 4.745756 16 17 18 19 20 16 H 0.000000 17 O 4.879880 0.000000 18 O 4.301431 2.332319 0.000000 19 C 4.617695 1.457366 1.457366 0.000000 20 H 4.009781 2.083726 2.083726 1.097069 0.000000 21 H 5.659354 2.083613 2.083614 1.097889 1.863829 22 H 4.142365 5.529735 4.987339 5.876573 6.063489 23 H 4.767458 4.987256 5.529688 5.876508 6.063431 21 22 23 21 H 0.000000 22 H 6.824057 0.000000 23 H 6.823986 2.445880 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7949934 0.7945001 0.7604189 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8206594814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.581671159079E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388031 0.000011874 0.000098936 2 6 0.000234423 -0.000017026 -0.000032654 3 6 0.000234344 0.000017043 -0.000032745 4 6 0.000387950 -0.000011857 0.000098885 5 6 -0.000144804 0.000000885 0.000144919 6 1 -0.000008627 -0.000002296 0.000020912 7 6 -0.000144816 -0.000000916 0.000144924 8 1 -0.000008628 0.000002292 0.000020913 9 1 0.000018951 0.000001747 -0.000002028 10 1 0.000018966 -0.000001747 -0.000002012 11 6 0.000046672 -0.000006574 -0.000157317 12 1 0.000014882 0.000001894 -0.000026305 13 1 -0.000013375 0.000002130 -0.000017598 14 6 0.000046609 0.000006620 -0.000157374 15 1 0.000014906 -0.000001908 -0.000026329 16 1 -0.000013410 -0.000002128 -0.000017628 17 8 -0.000364689 0.000006503 0.000001541 18 8 -0.000364667 -0.000006529 0.000001543 19 6 -0.000357864 -0.000000004 -0.000080742 20 1 -0.000042832 0.000000000 -0.000010633 21 1 -0.000019925 0.000000000 -0.000017119 22 1 0.000038957 -0.000002655 0.000023967 23 1 0.000038949 0.000002651 0.000023945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388031 RMS 0.000119388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016995020 at pt 144 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.08032 # 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 2.321864 0.730867 -0.608143 2 6 0 1.691972 1.420519 0.354749 3 6 0 1.691917 -1.420507 0.354782 4 6 0 2.321823 -0.730901 -0.608135 5 6 0 -1.118685 0.672200 -1.217017 6 1 0 -0.603947 1.449121 -1.739391 7 6 0 -1.118682 -0.672224 -1.217009 8 1 0 -0.603940 -1.449149 -1.739373 9 1 0 1.691005 -2.509367 0.375744 10 1 0 1.691119 2.509379 0.375697 11 6 0 0.932929 -0.771320 1.472790 12 1 0 -0.118639 -1.135432 1.428418 13 1 0 1.339364 -1.138387 2.438046 14 6 0 0.932905 0.771388 1.472736 15 1 0 -0.118670 1.135468 1.428239 16 1 0 1.339236 1.138533 2.438005 17 8 0 -2.017478 -1.166161 -0.255430 18 8 0 -2.017482 1.166144 -0.255442 19 6 0 -2.634955 -0.000006 0.363262 20 1 0 -2.385721 0.000000 1.431648 21 1 0 -3.704212 -0.000010 0.114183 22 1 0 2.863497 1.222899 -1.412602 23 1 0 2.863407 -1.222973 -1.412603 --------------------------------------------------------------------- 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 2.439768 1.341471 0.000000 5 C 3.494502 3.306089 3.840502 3.765173 0.000000 6 H 3.218071 3.107649 4.229813 3.819996 1.068380 7 C 3.765201 3.840543 3.306042 3.494459 1.344425 8 H 3.820010 4.229840 3.107613 3.218022 2.244536 9 H 3.444580 3.929942 1.089062 2.128118 4.533609 10 H 2.128118 1.089062 3.929942 3.444580 3.715773 11 C 2.918216 2.574941 1.499149 2.502181 3.678034 12 H 3.686015 3.311187 2.124165 3.204224 3.356479 13 H 3.706572 3.318502 2.131636 3.226528 4.762323 14 C 2.502180 1.499149 2.574941 2.918216 3.384322 15 H 3.204178 2.124161 3.311124 3.685940 2.865663 16 H 3.226572 2.131642 3.318567 3.706647 4.429225 17 O 4.749001 4.563250 3.767845 4.375315 2.260985 18 O 4.375361 3.767902 4.563198 4.748973 1.405860 19 C 5.103710 4.554147 4.554087 5.103672 2.290899 20 H 5.182303 4.450299 4.450237 5.182268 3.012086 21 H 6.113062 5.585210 5.585150 6.113022 2.984780 22 H 1.087482 2.129567 3.388782 2.181265 4.024835 23 H 2.181265 3.388782 2.129567 1.087482 4.414408 6 7 8 9 10 6 H 0.000000 7 C 2.244536 0.000000 8 H 2.898270 1.068380 0.000000 9 H 5.040856 3.715682 3.296142 0.000000 10 H 3.296222 4.533685 5.040909 5.018746 0.000000 11 C 4.196481 3.384368 3.624832 2.190661 3.541391 12 H 4.117093 2.865821 3.220067 2.504123 4.203344 13 H 5.284187 4.429302 4.617773 2.501265 4.205141 14 C 3.624776 3.678010 4.196465 3.541392 2.190662 15 H 3.219899 3.356353 4.116976 4.203271 2.504160 16 H 4.617691 4.762282 5.284176 4.205215 2.501231 17 O 3.322636 1.405860 2.068879 3.994424 5.259431 18 O 2.068879 2.260985 3.322636 5.259340 3.994539 19 C 3.262838 2.290899 3.262838 5.001097 5.001209 20 H 3.915375 3.012085 3.915373 4.902198 4.902310 21 H 3.891960 2.984780 3.891961 5.955976 5.956091 22 H 3.490149 4.414465 4.389731 4.301480 2.495499 23 H 4.389695 4.024750 3.490047 2.495500 4.301480 11 12 13 14 15 11 C 0.000000 12 H 1.113707 0.000000 13 H 1.109795 1.773452 0.000000 14 C 1.542708 2.177997 2.178134 0.000000 15 H 2.178000 2.270899 2.883746 1.113708 0.000000 16 H 2.178133 2.883675 2.276919 1.109795 1.773451 17 O 3.442026 2.538085 4.303948 3.930065 3.426033 18 O 3.930074 3.426112 4.882024 3.441979 2.537954 19 C 3.815203 2.958985 4.625565 3.815181 2.958913 20 H 3.407354 2.535523 4.023061 3.407346 2.535511 21 H 4.893241 3.984059 5.668677 4.893218 3.983988 22 H 4.003685 4.746184 4.767195 3.500889 4.119629 23 H 3.500890 4.119668 4.142144 4.003685 4.746094 16 17 18 19 20 16 H 0.000000 17 O 4.881980 0.000000 18 O 4.303833 2.332306 0.000000 19 C 4.625475 1.457386 1.457387 0.000000 20 H 4.022974 2.083690 2.083690 1.097071 0.000000 21 H 5.668580 2.083649 2.083650 1.097885 1.863902 22 H 4.142182 5.556129 5.016592 5.906113 6.094221 23 H 4.767283 5.016504 5.556076 5.906042 6.094159 21 22 23 21 H 0.000000 22 H 6.852837 0.000000 23 H 6.852761 2.445873 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8012843 0.7890203 0.7542917 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5233327129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.582394305055E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356092 0.000012888 0.000095474 2 6 0.000212957 -0.000018444 -0.000034428 3 6 0.000212871 0.000018462 -0.000034532 4 6 0.000356008 -0.000012867 0.000095421 5 6 -0.000130876 0.000000847 0.000137568 6 1 -0.000008053 -0.000002331 0.000019867 7 6 -0.000130884 -0.000000886 0.000137576 8 1 -0.000008055 0.000002326 0.000019869 9 1 0.000017022 0.000001881 -0.000002201 10 1 0.000017038 -0.000001880 -0.000002183 11 6 0.000036881 -0.000006880 -0.000152338 12 1 0.000014693 0.000001873 -0.000024811 13 1 -0.000013539 0.000002247 -0.000018157 14 6 0.000036826 0.000006931 -0.000152391 15 1 0.000014720 -0.000001885 -0.000024833 16 1 -0.000013574 -0.000002247 -0.000018188 17 8 -0.000329219 0.000006737 0.000005374 18 8 -0.000329196 -0.000006762 0.000005367 19 6 -0.000325646 -0.000000003 -0.000073713 20 1 -0.000039629 0.000000000 -0.000010880 21 1 -0.000016752 0.000000000 -0.000015675 22 1 0.000035162 -0.000002845 0.000023920 23 1 0.000035154 0.000002839 0.000023896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356092 RMS 0.000109388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019737716 at pt 191 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.33805 # 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 2.337421 0.730869 -0.604772 2 6 0 1.700703 1.420522 0.353616 3 6 0 1.700643 -1.420508 0.353646 4 6 0 2.337376 -0.730902 -0.604767 5 6 0 -1.123867 0.672198 -1.211530 6 1 0 -0.606215 1.449095 -1.731105 7 6 0 -1.123864 -0.672224 -1.211521 8 1 0 -0.606208 -1.449125 -1.731086 9 1 0 1.699560 -2.509369 0.374548 10 1 0 1.699685 2.509382 0.374509 11 6 0 0.934199 -0.771321 1.466547 12 1 0 -0.117140 -1.135316 1.415601 13 1 0 1.334341 -1.138342 2.434463 14 6 0 0.934174 0.771390 1.466492 15 1 0 -0.117173 1.135349 1.415410 16 1 0 1.334200 1.138493 2.434423 17 8 0 -2.028050 -1.166155 -0.255014 18 8 0 -2.028054 1.166138 -0.255027 19 6 0 -2.648843 -0.000006 0.360411 20 1 0 -2.405125 0.000000 1.430070 21 1 0 -3.716763 -0.000010 0.105678 22 1 0 2.884629 1.222897 -1.405470 23 1 0 2.884531 -1.222970 -1.405476 --------------------------------------------------------------------- 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 C 3.514556 3.314795 3.847993 3.783788 0.000000 6 H 3.232563 3.109461 4.231123 3.832200 1.068406 7 C 3.783821 3.848040 3.314742 3.514509 1.344421 8 H 3.832220 4.231158 3.109419 3.232511 2.244531 9 H 3.444572 3.929946 1.089061 2.128100 4.539796 10 H 2.128100 1.089061 3.929946 3.444572 3.723333 11 C 2.918213 2.574940 1.499144 2.502175 3.673075 12 H 3.686383 3.311294 2.124481 3.204697 3.344013 13 H 3.706356 3.318423 2.131571 3.226299 4.755429 14 C 2.502175 1.499143 2.574941 2.918213 3.378930 15 H 3.204648 2.124476 3.311224 3.686301 2.851097 16 H 3.226347 2.131577 3.318494 3.706437 4.421820 17 O 4.772669 4.578747 3.786597 4.400990 2.260976 18 O 4.401039 3.786659 4.578690 4.772636 1.405855 19 C 5.131139 4.575642 4.575577 5.131097 2.290941 20 H 5.212149 4.475987 4.475921 5.212111 3.011897 21 H 6.139386 5.606097 5.606032 6.139343 2.984964 22 H 1.087495 2.129582 3.388791 2.181271 4.050792 23 H 2.181272 3.388791 2.129582 1.087495 4.438077 6 7 8 9 10 6 H 0.000000 7 C 2.244531 0.000000 8 H 2.898220 1.068406 0.000000 9 H 5.041806 3.723229 3.297632 0.000000 10 H 3.297725 4.539882 5.041870 5.018751 0.000000 11 C 4.186658 3.378978 3.613465 2.190674 3.541402 12 H 4.101236 2.851266 3.199891 2.504438 4.203397 13 H 5.273760 4.421904 4.605878 2.501269 4.205090 14 C 3.613406 3.673049 4.186641 3.541403 2.190674 15 H 3.199711 3.343876 4.101109 4.203318 2.504478 16 H 4.605790 4.755384 5.273747 4.205171 2.501232 17 O 3.322648 1.405854 2.068935 4.011938 5.272749 18 O 2.068936 2.260976 3.322649 5.272648 4.012064 19 C 3.262922 2.290940 3.262922 5.020529 5.020650 20 H 3.915225 3.011896 3.915223 4.925393 4.925513 21 H 3.892195 2.984964 3.892196 5.975427 5.975552 22 H 3.513288 4.438143 4.408137 4.301472 2.495488 23 H 4.408092 4.050700 3.513179 2.495489 4.301472 11 12 13 14 15 11 C 0.000000 12 H 1.113733 0.000000 13 H 1.109810 1.773382 0.000000 14 C 1.542710 2.177929 2.178113 0.000000 15 H 2.177932 2.270665 2.883580 1.113735 0.000000 16 H 2.178112 2.883503 2.276835 1.109809 1.773381 17 O 3.448853 2.538402 4.305779 3.936043 3.426177 18 O 3.936052 3.426263 4.883613 3.448803 2.538262 19 C 3.828402 2.968481 4.632845 3.828378 2.968402 20 H 3.427442 2.554218 4.035868 3.427431 2.554205 21 H 4.906968 3.995261 5.677384 4.906942 3.995183 22 H 4.003694 4.746602 4.766962 3.500900 4.120175 23 H 3.500900 4.120217 4.141906 4.003694 4.746503 16 17 18 19 20 16 H 0.000000 17 O 4.883564 0.000000 18 O 4.305654 2.332293 0.000000 19 C 4.632746 1.457407 1.457407 0.000000 20 H 4.035770 2.083654 2.083654 1.097073 0.000000 21 H 5.677276 2.083686 2.083686 1.097880 1.863976 22 H 4.141948 5.582610 5.045908 5.935751 6.125134 23 H 4.767060 5.045814 5.582549 5.935674 6.125067 21 22 23 21 H 0.000000 22 H 6.881674 0.000000 23 H 6.881591 2.445868 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077862 0.7836631 0.7482770 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2349177861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.583056462136E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 0.000324735 0.000013713 0.000092038 2 6 0.000193671 -0.000019567 -0.000034506 3 6 0.000193581 0.000019589 -0.000034624 4 6 0.000324646 -0.000013689 0.000091983 5 6 -0.000120224 0.000000810 0.000127022 6 1 -0.000007739 -0.000002291 0.000018383 7 6 -0.000120245 -0.000000857 0.000127026 8 1 -0.000007741 0.000002287 0.000018385 9 1 0.000015306 0.000001987 -0.000002235 10 1 0.000015321 -0.000001986 -0.000002214 11 6 0.000030828 -0.000007070 -0.000144424 12 1 0.000014613 0.000001827 -0.000022977 13 1 -0.000013198 0.000002322 -0.000018329 14 6 0.000030784 0.000007125 -0.000144471 15 1 0.000014644 -0.000001839 -0.000022997 16 1 -0.000013232 -0.000002323 -0.000018362 17 8 -0.000297004 0.000006734 0.000007165 18 8 -0.000296987 -0.000006758 0.000007143 19 6 -0.000294278 -0.000000004 -0.000066435 20 1 -0.000036177 0.000000000 -0.000010815 21 1 -0.000014059 0.000000000 -0.000014033 22 1 0.000031380 -0.000002991 0.000023651 23 1 0.000031374 0.000002984 0.000023625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324735 RMS 0.000099824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022513589 at pt 191 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 11.59579 # 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 2.353042 0.730872 -0.601289 2 6 0 1.709375 1.420525 0.352443 3 6 0 1.709309 -1.420510 0.352467 4 6 0 2.352993 -0.730904 -0.601287 5 6 0 -1.129111 0.672195 -1.206066 6 1 0 -0.608629 1.449068 -1.722895 7 6 0 -1.129109 -0.672224 -1.206056 8 1 0 -0.608623 -1.449102 -1.722874 9 1 0 1.708003 -2.509371 0.373275 10 1 0 1.708140 2.509385 0.373245 11 6 0 0.935359 -0.771321 1.460154 12 1 0 -0.115695 -1.135223 1.402609 13 1 0 1.329147 -1.138287 2.430712 14 6 0 0.935332 0.771391 1.460097 15 1 0 -0.115730 1.135254 1.402405 16 1 0 1.328993 1.138442 2.430673 17 8 0 -2.038533 -1.166150 -0.254535 18 8 0 -2.038535 1.166131 -0.254549 19 6 0 -2.662601 -0.000007 0.357629 20 1 0 -2.424362 0.000000 1.428525 21 1 0 -3.729163 -0.000009 0.097292 22 1 0 2.905895 1.222897 -1.398118 23 1 0 2.905788 -1.222968 -1.398131 --------------------------------------------------------------------- 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 C 3.534768 3.323544 3.855525 3.802564 0.000000 6 H 3.247352 3.111427 4.232546 3.844670 1.068432 7 C 3.802603 3.855580 3.323484 3.534717 1.344419 8 H 3.844697 4.232589 3.111378 3.247297 2.244527 9 H 3.444564 3.929951 1.089060 2.128081 4.545976 10 H 2.128080 1.089060 3.929951 3.444564 3.730882 11 C 2.918211 2.574939 1.499138 2.502171 3.668038 12 H 3.686812 3.311431 2.124813 3.205229 3.331510 13 H 3.706096 3.318327 2.131496 3.226026 4.748371 14 C 2.502170 1.499138 2.574940 2.918211 3.373453 15 H 3.205176 2.124808 3.311355 3.686722 2.836456 16 H 3.226079 2.131502 3.318405 3.706185 4.414242 17 O 4.796338 4.594139 3.805190 4.426643 2.260967 18 O 4.426695 3.805257 4.594074 4.796299 1.405848 19 C 5.158525 4.596967 4.596896 5.158479 2.290979 20 H 5.241937 4.501513 4.501443 5.241896 3.011741 21 H 6.165664 5.626785 5.626714 6.165617 2.985108 22 H 1.087507 2.129596 3.388800 2.181279 4.076939 23 H 2.181279 3.388801 2.129596 1.087507 4.461944 6 7 8 9 10 6 H 0.000000 7 C 2.244527 0.000000 8 H 2.898170 1.068432 0.000000 9 H 5.042812 3.730764 3.299207 0.000000 10 H 3.299316 4.546076 5.042888 5.018756 0.000000 11 C 4.176821 3.373504 3.602074 2.190685 3.541412 12 H 4.085379 2.836637 3.179646 2.504733 4.203467 13 H 5.263253 4.414331 4.593891 2.501290 4.205036 14 C 3.602012 3.668011 4.176804 3.541413 2.190685 15 H 3.179454 3.331363 4.085243 4.203380 2.504777 16 H 4.593799 4.748323 5.263240 4.205125 2.501249 17 O 3.322660 1.405848 2.068991 4.029258 5.285945 18 O 2.068992 2.260967 3.322660 5.285833 4.029396 19 C 3.263004 2.290979 3.263004 5.039775 5.039907 20 H 3.915115 3.011740 3.915114 4.948428 4.948555 21 H 3.892382 2.985108 3.892382 5.994651 5.994787 22 H 3.536738 4.462021 4.426837 4.301465 2.495475 23 H 4.426780 4.076838 3.536620 2.495476 4.301465 11 12 13 14 15 11 C 0.000000 12 H 1.113756 0.000000 13 H 1.109827 1.773295 0.000000 14 C 1.542713 2.177875 2.178086 0.000000 15 H 2.177879 2.270477 2.883414 1.113757 0.000000 16 H 2.178084 2.883330 2.276729 1.109826 1.773294 17 O 3.455442 2.538580 4.307272 3.941814 3.426234 18 O 3.941824 3.426327 4.884900 3.455389 2.538430 19 C 3.841328 2.977822 4.639763 3.841302 2.977738 20 H 3.447269 2.572809 4.048321 3.447257 2.572793 21 H 4.920374 4.006209 5.685686 4.920346 4.006125 22 H 4.003703 4.747085 4.766683 3.500910 4.120781 23 H 3.500910 4.120827 4.141620 4.003703 4.746977 16 17 18 19 20 16 H 0.000000 17 O 4.884845 0.000000 18 O 4.307137 2.332281 0.000000 19 C 4.639655 1.457428 1.457428 0.000000 20 H 4.048213 2.083617 2.083617 1.097075 0.000000 21 H 5.685568 2.083722 2.083722 1.097876 1.864051 22 H 4.141665 5.609162 5.075270 5.965424 6.156056 23 H 4.766790 5.075170 5.609092 5.965340 6.155984 21 22 23 21 H 0.000000 22 H 6.910553 0.000000 23 H 6.910463 2.445865 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144206 0.7783790 0.7423439 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9511362045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.583659181677E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293873 0.000014310 0.000088397 2 6 0.000176130 -0.000020371 -0.000033172 3 6 0.000176042 0.000020395 -0.000033303 4 6 0.000293778 -0.000014284 0.000088338 5 6 -0.000112004 0.000000761 0.000113960 6 1 -0.000007589 -0.000002177 0.000016545 7 6 -0.000112012 -0.000000814 0.000113979 8 1 -0.000007590 0.000002171 0.000016548 9 1 0.000013765 0.000002060 -0.000002153 10 1 0.000013782 -0.000002059 -0.000002130 11 6 0.000027704 -0.000007146 -0.000134089 12 1 0.000014574 0.000001765 -0.000020892 13 1 -0.000012452 0.000002358 -0.000018145 14 6 0.000027674 0.000007202 -0.000134128 15 1 0.000014608 -0.000001774 -0.000020911 16 1 -0.000012483 -0.000002361 -0.000018179 17 8 -0.000267464 0.000006497 0.000007367 18 8 -0.000267440 -0.000006528 0.000007341 19 6 -0.000263784 0.000000001 -0.000058958 20 1 -0.000032543 0.000000001 -0.000010413 21 1 -0.000011838 0.000000000 -0.000012258 22 1 0.000027637 -0.000003089 0.000023142 23 1 0.000027633 0.000003082 0.000023115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293873 RMS 0.000090583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025322013 at pt 191 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 11.85353 # 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 2.368722 0.730875 -0.597678 2 6 0 1.718041 1.420527 0.351280 3 6 0 1.717969 -1.420511 0.351299 4 6 0 2.368668 -0.730905 -0.597679 5 6 0 -1.134540 0.672193 -1.200745 6 1 0 -0.611355 1.449041 -1.714928 7 6 0 -1.134538 -0.672224 -1.200734 8 1 0 -0.611351 -1.449079 -1.714905 9 1 0 1.716395 -2.509373 0.371977 10 1 0 1.716545 2.509389 0.371958 11 6 0 0.936520 -0.771322 1.453700 12 1 0 -0.114197 -1.135150 1.389578 13 1 0 1.323939 -1.138223 2.426863 14 6 0 0.936491 0.771393 1.453640 15 1 0 -0.114233 1.135181 1.389361 16 1 0 1.323773 1.138381 2.426825 17 8 0 -2.048973 -1.166145 -0.254038 18 8 0 -2.048975 1.166125 -0.254053 19 6 0 -2.676207 -0.000006 0.354942 20 1 0 -2.443292 0.000001 1.427009 21 1 0 -3.741422 -0.000009 0.089166 22 1 0 2.927245 1.222898 -1.390560 23 1 0 2.927128 -1.222967 -1.390582 --------------------------------------------------------------------- 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 C 3.555274 3.332567 3.863297 3.821628 0.000000 6 H 3.262648 3.113859 4.234310 3.857584 1.068457 7 C 3.821674 3.863362 3.332497 3.555218 1.344417 8 H 3.857619 4.234362 3.113800 3.262588 2.244523 9 H 3.444556 3.929955 1.089059 2.128061 4.552323 10 H 2.128060 1.089059 3.929955 3.444556 3.738632 11 C 2.918209 2.574938 1.499132 2.502166 3.663209 12 H 3.687292 3.311593 2.125156 3.205811 3.319241 13 H 3.705799 3.318217 2.131411 3.225713 4.741441 14 C 2.502166 1.499132 2.574939 2.918209 3.368200 15 H 3.205753 2.125151 3.311510 3.687195 2.822062 16 H 3.225771 2.131418 3.318302 3.705896 4.406801 17 O 4.820042 4.609521 3.823741 4.452312 2.260958 18 O 4.452366 3.823815 4.609448 4.819998 1.405840 19 C 5.185844 4.618154 4.618077 5.185794 2.291015 20 H 5.271528 4.526785 4.526710 5.271485 3.011605 21 H 6.191914 5.647332 5.647255 6.191863 2.985223 22 H 1.087519 2.129609 3.388810 2.181287 4.103340 23 H 2.181287 3.388810 2.129609 1.087518 4.486069 6 7 8 9 10 6 H 0.000000 7 C 2.244523 0.000000 8 H 2.898120 1.068457 0.000000 9 H 5.044070 3.738496 3.301167 0.000000 10 H 3.301295 4.552438 5.044161 5.018762 0.000000 11 C 4.167269 3.368252 3.591005 2.190696 3.541422 12 H 4.069787 2.822253 3.159672 2.505008 4.203550 13 H 5.252974 4.406895 4.582164 2.501326 4.204979 14 C 3.590942 3.663181 4.167252 3.541422 2.190696 15 H 3.159470 3.319086 4.069643 4.203456 2.505056 16 H 4.582068 4.741389 5.252959 4.205076 2.501282 17 O 3.322672 1.405839 2.069044 4.046499 5.299108 18 O 2.069045 2.260958 3.322672 5.298982 4.046651 19 C 3.263083 2.291014 3.263083 5.058870 5.059014 20 H 3.915033 3.011604 3.915031 4.971222 4.971358 21 H 3.892534 2.985223 3.892534 6.013705 6.013855 22 H 3.560625 4.486156 4.445932 4.301458 2.495461 23 H 4.445863 4.103229 3.560497 2.495461 4.301458 11 12 13 14 15 11 C 0.000000 12 H 1.113773 0.000000 13 H 1.109846 1.773191 0.000000 14 C 1.542715 2.177833 2.178052 0.000000 15 H 2.177837 2.270331 2.883247 1.113775 0.000000 16 H 2.178050 2.883155 2.276604 1.109845 1.773190 17 O 3.461997 2.538856 4.308660 3.947558 3.426380 18 O 3.947569 3.426479 4.886091 3.461941 2.538699 19 C 3.854088 2.987125 4.646457 3.854060 2.987036 20 H 3.466812 2.591265 4.060455 3.466798 2.591248 21 H 4.933560 4.017010 5.693702 4.933530 4.016922 22 H 4.003712 4.747623 4.766361 3.500919 4.121437 23 H 3.500920 4.121487 4.141290 4.003712 4.747507 16 17 18 19 20 16 H 0.000000 17 O 4.886029 0.000000 18 O 4.308515 2.332270 0.000000 19 C 4.646339 1.457449 1.457449 0.000000 20 H 4.060335 2.083579 2.083579 1.097077 0.000000 21 H 5.693573 2.083757 2.083757 1.097870 1.864126 22 H 4.141339 5.635775 5.104668 5.995076 6.186828 23 H 4.766477 5.104561 5.635695 5.994985 6.186750 21 22 23 21 H 0.000000 22 H 6.939467 0.000000 23 H 6.939368 2.445865 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8211072 0.7731214 0.7364630 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6678265789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.584203745642E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000263547 0.000014688 0.000084381 2 6 0.000159931 -0.000020849 -0.000030737 3 6 0.000159839 0.000020876 -0.000030881 4 6 0.000263451 -0.000014661 0.000084324 5 6 -0.000105379 0.000000723 0.000099211 6 1 -0.000007517 -0.000001998 0.000014445 7 6 -0.000105386 -0.000000783 0.000099231 8 1 -0.000007519 0.000001992 0.000014451 9 1 0.000012370 0.000002107 -0.000001979 10 1 0.000012386 -0.000002104 -0.000001956 11 6 0.000026652 -0.000007123 -0.000121956 12 1 0.000014524 0.000001692 -0.000018658 13 1 -0.000011414 0.000002356 -0.000017660 14 6 0.000026631 0.000007182 -0.000121988 15 1 0.000014560 -0.000001701 -0.000018674 16 1 -0.000011442 -0.000002360 -0.000017694 17 8 -0.000240041 0.000006049 0.000006440 18 8 -0.000240019 -0.000006074 0.000006394 19 6 -0.000234241 -0.000000003 -0.000051331 20 1 -0.000028800 0.000000001 -0.000009679 21 1 -0.000010078 0.000000001 -0.000010436 22 1 0.000023973 -0.000003140 0.000022391 23 1 0.000023970 0.000003131 0.000022362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263547 RMS 0.000081621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028185286 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 12.11127 # 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 2.384454 0.730878 -0.593925 2 6 0 1.726754 1.420530 0.350176 3 6 0 1.726674 -1.420513 0.350190 4 6 0 2.384396 -0.730907 -0.593931 5 6 0 -1.140265 0.672191 -1.195682 6 1 0 -0.614551 1.449015 -1.707367 7 6 0 -1.140264 -0.672226 -1.195670 8 1 0 -0.614547 -1.449058 -1.707341 9 1 0 1.724794 -2.509375 0.370708 10 1 0 1.724959 2.509393 0.370701 11 6 0 0.937782 -0.771322 1.447266 12 1 0 -0.112549 -1.135096 1.376625 13 1 0 1.318855 -1.138150 2.422983 14 6 0 0.937751 0.771395 1.447206 15 1 0 -0.112585 1.135125 1.376396 16 1 0 1.318676 1.138312 2.422946 17 8 0 -2.059414 -1.166141 -0.253564 18 8 0 -2.059415 1.166120 -0.253581 19 6 0 -2.689640 -0.000006 0.352376 20 1 0 -2.461779 0.000002 1.425531 21 1 0 -3.753549 -0.000009 0.081443 22 1 0 2.948628 1.222900 -1.382813 23 1 0 2.948500 -1.222967 -1.382843 --------------------------------------------------------------------- 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 C 3.576200 3.342078 3.871495 3.841097 0.000000 6 H 3.278644 3.117050 4.236633 3.871108 1.068481 7 C 3.841151 3.871571 3.341998 3.576137 1.344417 8 H 3.871153 4.236697 3.116980 3.278579 2.244520 9 H 3.444548 3.929960 1.089058 2.128040 4.559003 10 H 2.128039 1.089058 3.929959 3.444548 3.746782 11 C 2.918207 2.574937 1.499125 2.502162 3.658850 12 H 3.687811 3.311775 2.125506 3.206430 3.307453 13 H 3.705470 3.318095 2.131318 3.225368 4.734907 14 C 2.502161 1.499125 2.574937 2.918207 3.363458 15 H 3.206367 2.125500 3.311686 3.687707 2.808206 16 H 3.225430 2.131326 3.318187 3.705575 4.399788 17 O 4.843810 4.624980 3.842355 4.478027 2.260948 18 O 4.478085 3.842437 4.624898 4.843759 1.405829 19 C 5.213071 4.639230 4.639146 5.213017 2.291047 20 H 5.300789 4.551713 4.551633 5.300742 3.011477 21 H 6.218151 5.667792 5.667707 6.218095 2.985323 22 H 1.087529 2.129621 3.388819 2.181296 4.130054 23 H 2.181296 3.388820 2.129621 1.087529 4.510505 6 7 8 9 10 6 H 0.000000 7 C 2.244520 0.000000 8 H 2.898072 1.068481 0.000000 9 H 5.045768 3.746626 3.303797 0.000000 10 H 3.303948 4.559136 5.045877 5.018768 0.000000 11 C 4.158286 3.363511 3.580586 2.190707 3.541431 12 H 4.054705 2.808406 3.140289 2.505263 4.203643 13 H 5.243212 4.399886 4.571026 2.501375 4.204920 14 C 3.580522 3.658822 4.158269 3.541432 2.190707 15 H 3.140078 3.307290 4.054553 4.203541 2.505315 16 H 4.570929 4.734851 5.243196 4.205025 2.501327 17 O 3.322682 1.405828 2.069094 4.063770 5.312319 18 O 2.069095 2.260948 3.322682 5.312178 4.063938 19 C 3.263157 2.291046 3.263157 5.077843 5.078001 20 H 3.914963 3.011476 3.914961 4.993698 4.993844 21 H 3.892662 2.985323 3.892662 6.032647 6.032811 22 H 3.585067 4.510605 4.465522 4.301451 2.495444 23 H 4.465438 4.129932 3.584929 2.495445 4.301451 11 12 13 14 15 11 C 0.000000 12 H 1.113785 0.000000 13 H 1.109866 1.773074 0.000000 14 C 1.542717 2.177801 2.178014 0.000000 15 H 2.177805 2.270221 2.883080 1.113786 0.000000 16 H 2.178011 2.882980 2.276462 1.109865 1.773073 17 O 3.468701 2.539441 4.310150 3.953437 3.426768 18 O 3.953448 3.426872 4.887368 3.468644 2.539278 19 C 3.866768 2.996482 4.653043 3.866739 2.996389 20 H 3.486033 2.609544 4.072284 3.486018 2.609527 21 H 4.946613 4.027753 5.701531 4.946581 4.027660 22 H 4.003719 4.748204 4.766005 3.500927 4.122131 23 H 3.500927 4.122185 4.140924 4.003720 4.748078 16 17 18 19 20 16 H 0.000000 17 O 4.887300 0.000000 18 O 4.309997 2.332261 0.000000 19 C 4.652916 1.457470 1.457470 0.000000 20 H 4.072153 2.083542 2.083542 1.097078 0.000000 21 H 5.701392 2.083791 2.083791 1.097865 1.864200 22 H 4.140978 5.662438 5.134090 6.024653 6.217296 23 H 4.766130 5.133976 5.662348 6.024553 6.217213 21 22 23 21 H 0.000000 22 H 6.968409 0.000000 23 H 6.968301 2.445867 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8277658 0.7678499 0.7306103 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3812375073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.584691552548E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-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 0.000233922 0.000014833 0.000079898 2 6 0.000144719 -0.000021012 -0.000027546 3 6 0.000144627 0.000021043 -0.000027702 4 6 0.000233822 -0.000014805 0.000079840 5 6 -0.000099570 0.000000684 0.000083592 6 1 -0.000007442 -0.000001764 0.000012198 7 6 -0.000099571 -0.000000751 0.000083624 8 1 -0.000007443 0.000001757 0.000012205 9 1 0.000011088 0.000002121 -0.000001741 10 1 0.000011103 -0.000002119 -0.000001714 11 6 0.000026797 -0.000007018 -0.000108740 12 1 0.000014417 0.000001620 -0.000016381 13 1 -0.000010208 0.000002323 -0.000016943 14 6 0.000026787 0.000007076 -0.000108765 15 1 0.000014456 -0.000001628 -0.000016394 16 1 -0.000010235 -0.000002328 -0.000016979 17 8 -0.000214305 0.000005412 0.000004863 18 8 -0.000214287 -0.000005442 0.000004807 19 6 -0.000205774 0.000000005 -0.000043658 20 1 -0.000025040 0.000000002 -0.000008646 21 1 -0.000008728 -0.000000001 -0.000008632 22 1 0.000020433 -0.000003146 0.000021422 23 1 0.000020431 0.000003136 0.000021391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233922 RMS 0.000072942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031157792 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 12.36901 # 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 2.400232 0.730882 -0.590021 2 6 0 1.735554 1.420533 0.349177 3 6 0 1.735466 -1.420514 0.349182 4 6 0 2.400167 -0.730908 -0.590032 5 6 0 -1.146384 0.672189 -1.190983 6 1 0 -0.618354 1.448989 -1.700363 7 6 0 -1.146383 -0.672229 -1.190969 8 1 0 -0.618350 -1.449038 -1.700332 9 1 0 1.733251 -2.509378 0.369515 10 1 0 1.733433 2.509397 0.369523 11 6 0 0.939221 -0.771322 1.440924 12 1 0 -0.110677 -1.135056 1.363843 13 1 0 1.313999 -1.138072 2.419132 14 6 0 0.939189 0.771396 1.440863 15 1 0 -0.110713 1.135085 1.363602 16 1 0 1.313808 1.138236 2.419097 17 8 0 -2.069885 -1.166138 -0.253146 18 8 0 -2.069885 1.166115 -0.253167 19 6 0 -2.702869 -0.000006 0.349967 20 1 0 -2.479684 0.000004 1.424105 21 1 0 -3.765546 -0.000009 0.074263 22 1 0 2.970001 1.222903 -1.374891 23 1 0 2.969860 -1.222968 -1.374933 --------------------------------------------------------------------- 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 C 3.597650 3.352264 3.880280 3.861069 0.000000 6 H 3.295511 3.121266 4.239711 3.885390 1.068504 7 C 3.861131 3.880369 3.352170 3.597580 1.344419 8 H 3.885445 4.239787 3.121182 3.295440 2.244518 9 H 3.444540 3.929964 1.089056 2.128018 4.566160 10 H 2.128018 1.089056 3.929964 3.444541 3.755510 11 C 2.918203 2.574935 1.499119 2.502156 3.655190 12 H 3.688357 3.311971 2.125857 3.207071 3.296356 13 H 3.705118 3.317964 2.131220 3.224998 4.729002 14 C 2.502155 1.499118 2.574936 2.918204 3.359475 15 H 3.207003 2.125851 3.311874 3.688243 2.795137 16 H 3.225066 2.131228 3.318063 3.705231 4.393452 17 O 4.867660 4.640585 3.861114 4.503808 2.260938 18 O 4.503870 3.861206 4.640492 4.867601 1.405815 19 C 5.240173 4.660208 4.660114 5.240114 2.291074 20 H 5.329585 4.576200 4.576114 5.329534 3.011347 21 H 6.244381 5.688200 5.688106 6.244319 2.985416 22 H 1.087539 2.129631 3.388829 2.181305 4.157130 23 H 2.181305 3.388829 2.129631 1.087539 4.535298 6 7 8 9 10 6 H 0.000000 7 C 2.244519 0.000000 8 H 2.898027 1.068504 0.000000 9 H 5.048079 3.755331 3.307357 0.000000 10 H 3.307536 4.566313 5.048207 5.018775 0.000000 11 C 4.150121 3.359528 3.571109 2.190717 3.541439 12 H 4.040344 2.795346 3.121777 2.505498 4.203742 13 H 5.234225 4.393554 4.560774 2.501436 4.204861 14 C 3.571047 3.655162 4.150105 3.541440 2.190717 15 H 3.121557 3.296184 4.040184 4.203632 2.505554 16 H 4.560676 4.728942 5.234207 4.204974 2.501384 17 O 3.322690 1.405814 2.069138 4.081156 5.325645 18 O 2.069139 2.260938 3.322690 5.325488 4.081344 19 C 3.263226 2.291074 3.263225 5.096714 5.096888 20 H 3.914896 3.011346 3.914894 5.015773 5.015930 21 H 3.892777 2.985416 3.892777 6.051518 6.051699 22 H 3.610171 4.535413 4.485694 4.301445 2.495425 23 H 4.485593 4.156996 3.610021 2.495426 4.301445 11 12 13 14 15 11 C 0.000000 12 H 1.113791 0.000000 13 H 1.109889 1.772948 0.000000 14 C 1.542718 2.177776 2.177971 0.000000 15 H 2.177781 2.270141 2.882913 1.113793 0.000000 16 H 2.177969 2.882806 2.276308 1.109888 1.772946 17 O 3.475697 2.540495 4.311905 3.959575 3.427515 18 O 3.959587 3.427624 4.888878 3.475639 2.540327 19 C 3.879425 3.005952 4.659600 3.879395 3.005855 20 H 3.504874 2.627582 4.083788 3.504857 2.627565 21 H 4.959589 4.038492 5.709236 4.959556 4.038396 22 H 4.003726 4.748812 4.765623 3.500932 4.122846 23 H 3.500933 4.122903 4.140533 4.003726 4.748676 16 17 18 19 20 16 H 0.000000 17 O 4.888803 0.000000 18 O 4.311745 2.332254 0.000000 19 C 4.659462 1.457490 1.457491 0.000000 20 H 4.083646 2.083505 2.083505 1.097080 0.000000 21 H 5.709088 2.083824 2.083824 1.097859 1.864273 22 H 4.140591 5.689137 5.163520 6.054098 6.247314 23 H 4.765759 5.163397 5.689034 6.053988 6.247224 21 22 23 21 H 0.000000 22 H 6.997368 0.000000 23 H 6.997249 2.445871 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8343205 0.7625345 0.7247691 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0883461671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.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) = -0.585124374102E-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=3.82D-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 0.000205244 0.000014766 0.000074954 2 6 0.000130199 -0.000020896 -0.000023965 3 6 0.000130109 0.000020931 -0.000024133 4 6 0.000205142 -0.000014738 0.000074894 5 6 -0.000093891 0.000000638 0.000067970 6 1 -0.000007295 -0.000001487 0.000009917 7 6 -0.000093897 -0.000000710 0.000068001 8 1 -0.000007296 0.000001481 0.000009926 9 1 0.000009891 0.000002110 -0.000001466 10 1 0.000009905 -0.000002108 -0.000001438 11 6 0.000027322 -0.000006862 -0.000095203 12 1 0.000014229 0.000001557 -0.000014162 13 1 -0.000008960 0.000002269 -0.000016084 14 6 0.000027317 0.000006923 -0.000095222 15 1 0.000014269 -0.000001565 -0.000014174 16 1 -0.000008986 -0.000002276 -0.000016121 17 8 -0.000189909 0.000004634 0.000003103 18 8 -0.000189890 -0.000004663 0.000003028 19 6 -0.000178557 0.000000004 -0.000036066 20 1 -0.000021353 0.000000003 -0.000007376 21 1 -0.000007721 -0.000000001 -0.000006912 22 1 0.000017064 -0.000003115 0.000020280 23 1 0.000017063 0.000003104 0.000020247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205244 RMS 0.000064584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034341266 at pt 286 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.62674 # 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 2.416044 0.730887 -0.585959 2 6 0 1.744470 1.420537 0.348314 3 6 0 1.744372 -1.420515 0.348311 4 6 0 2.415973 -0.730909 -0.585976 5 6 0 -1.152971 0.672188 -1.186740 6 1 0 -0.622876 1.448965 -1.694053 7 6 0 -1.152970 -0.672234 -1.186723 8 1 0 -0.622873 -1.449022 -1.694016 9 1 0 1.741803 -2.509380 0.368438 10 1 0 1.742005 2.509402 0.368464 11 6 0 0.940887 -0.771321 1.434725 12 1 0 -0.108535 -1.135027 1.351291 13 1 0 1.309432 -1.137989 2.415356 14 6 0 0.940855 0.771397 1.434664 15 1 0 -0.108571 1.135057 1.351036 16 1 0 1.309226 1.138156 2.415324 17 8 0 -2.080396 -1.166136 -0.252804 18 8 0 -2.080396 1.166112 -0.252830 19 6 0 -2.715856 -0.000005 0.347753 20 1 0 -2.496871 0.000006 1.422757 21 1 0 -3.777405 -0.000008 0.067761 22 1 0 2.991329 1.222908 -1.366808 23 1 0 2.991174 -1.222969 -1.366862 --------------------------------------------------------------------- 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 C 3.619703 3.363269 3.889779 3.881618 0.000000 6 H 3.313389 3.126724 4.243704 3.900550 1.068526 7 C 3.881691 3.889883 3.363159 3.619626 1.344422 8 H 3.900617 4.243795 3.126621 3.313310 2.244519 9 H 3.444533 3.929970 1.089054 2.127997 4.573912 10 H 2.127996 1.089054 3.929969 3.444533 3.764957 11 C 2.918199 2.574933 1.499112 2.502148 3.652402 12 H 3.688913 3.312174 2.126203 3.207719 3.286103 13 H 3.704751 3.317827 2.131119 3.224615 4.723903 14 C 2.502148 1.499111 2.574933 2.918199 3.356442 15 H 3.207645 2.126196 3.312069 3.688790 2.783043 16 H 3.224688 2.131128 3.317935 3.704874 4.387984 17 O 4.891592 4.656375 3.880064 4.529654 2.260927 18 O 4.529721 3.880168 4.656270 4.891524 1.405798 19 C 5.267108 4.681074 4.680970 5.267043 2.291097 20 H 5.357786 4.600143 4.600050 5.357732 3.011208 21 H 6.270595 5.708569 5.708464 6.270527 2.985511 22 H 1.087549 2.129638 3.388838 2.181315 4.184607 23 H 2.181315 3.388839 2.129638 1.087549 4.560483 6 7 8 9 10 6 H 0.000000 7 C 2.244519 0.000000 8 H 2.897987 1.068526 0.000000 9 H 5.051146 3.764750 3.312065 0.000000 10 H 3.312276 4.574090 5.051297 5.018782 0.000000 11 C 4.142980 3.356494 3.562815 2.190726 3.541447 12 H 4.026870 2.783260 3.104357 2.505713 4.203845 13 H 5.226221 4.388089 4.551646 2.501506 4.204800 14 C 3.562755 3.652375 4.142963 3.541448 2.190727 15 H 3.104129 3.285923 4.026700 4.203725 2.505775 16 H 4.551549 4.723840 5.226201 4.204923 2.501449 17 O 3.322697 1.405797 2.069176 4.098714 5.339130 18 O 2.069177 2.260927 3.322697 5.338953 4.098925 19 C 3.263288 2.291097 3.263288 5.115478 5.115670 20 H 3.914824 3.011207 3.914822 5.037358 5.037527 21 H 3.892886 2.985511 3.892886 6.070338 6.070539 22 H 3.636024 4.560615 4.506522 4.301438 2.495405 23 H 4.506401 4.184458 3.635859 2.495405 4.301438 11 12 13 14 15 11 C 0.000000 12 H 1.113791 0.000000 13 H 1.109913 1.772815 0.000000 14 C 1.542719 2.177757 2.177926 0.000000 15 H 2.177761 2.270084 2.882749 1.113793 0.000000 16 H 2.177923 2.882633 2.276145 1.109912 1.772813 17 O 3.483072 2.542110 4.314024 3.966048 3.428686 18 O 3.966061 3.428801 4.890708 3.483014 2.541937 19 C 3.892070 3.015540 4.666147 3.892039 3.015440 20 H 3.523248 2.645290 4.094903 3.523229 2.645272 21 H 4.972504 4.049237 5.716827 4.972470 4.049137 22 H 4.003730 4.749430 4.765226 3.500936 4.123564 23 H 3.500936 4.123626 4.140127 4.003730 4.749282 16 17 18 19 20 16 H 0.000000 17 O 4.890625 0.000000 18 O 4.313857 2.332248 0.000000 19 C 4.665999 1.457511 1.457511 0.000000 20 H 4.094747 2.083470 2.083470 1.097082 0.000000 21 H 5.716667 2.083855 2.083856 1.097853 1.864345 22 H 4.140190 5.715850 5.192934 6.083355 6.276744 23 H 4.765374 5.192801 5.715733 6.083235 6.276647 21 22 23 21 H 0.000000 22 H 7.026327 0.000000 23 H 7.026196 2.445877 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8407059 0.7571582 0.7189326 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7871532443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\ICR on reoptimised pmg exo ts ex 2 jjr115.chk" B after Tr= 0.000199 0.000000 -0.000168 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.585504462841E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177800 0.000014541 0.000069645 2 6 0.000116169 -0.000020585 -0.000020351 3 6 0.000116082 0.000020619 -0.000020539 4 6 0.000177693 -0.000014509 0.000069590 5 6 -0.000087831 0.000000587 0.000053112 6 1 -0.000007031 -0.000001187 0.000007717 7 6 -0.000087839 -0.000000666 0.000053150 8 1 -0.000007032 0.000001180 0.000007726 9 1 0.000008752 0.000002081 -0.000001183 10 1 0.000008767 -0.000002076 -0.000001152 11 6 0.000027537 -0.000006685 -0.000082073 12 1 0.000013958 0.000001510 -0.000012083 13 1 -0.000007780 0.000002206 -0.000015182 14 6 0.000027534 0.000006747 -0.000082091 15 1 0.000014004 -0.000001518 -0.000012095 16 1 -0.000007808 -0.000002213 -0.000015225 17 8 -0.000166601 0.000003769 0.000001540 18 8 -0.000166590 -0.000003797 0.000001454 19 6 -0.000152788 0.000000008 -0.000028705 20 1 -0.000017830 0.000000003 -0.000005957 21 1 -0.000006970 -0.000000001 -0.000005331 22 1 0.000013902 -0.000003058 0.000019036 23 1 0.000013903 0.000003044 0.000018999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177800 RMS 0.000056601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037946077 at pt 286 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.88446 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001376 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05312 -12.88446 2 -0.05308 -12.62674 3 -0.05304 -12.36901 4 -0.05299 -12.11127 5 -0.05293 -11.85353 6 -0.05287 -11.59579 7 -0.05281 -11.33805 8 -0.05273 -11.08032 9 -0.05266 -10.82260 10 -0.05257 -10.56489 11 -0.05248 -10.30720 12 -0.05238 -10.04952 13 -0.05227 -9.79186 14 -0.05215 -9.53420 15 -0.05202 -9.27655 16 -0.05187 -9.01891 17 -0.05171 -8.76126 18 -0.05152 -8.50360 19 -0.05132 -8.24593 20 -0.05109 -7.98826 21 -0.05083 -7.73058 22 -0.05054 -7.47289 23 -0.05020 -7.21520 24 -0.04983 -6.95752 25 -0.04941 -6.69983 26 -0.04893 -6.44215 27 -0.04839 -6.18447 28 -0.04779 -5.92678 29 -0.04710 -5.66910 30 -0.04633 -5.41141 31 -0.04547 -5.15372 32 -0.04450 -4.89603 33 -0.04341 -4.63833 34 -0.04220 -4.38062 35 -0.04085 -4.12291 36 -0.03934 -3.86520 37 -0.03766 -3.60749 38 -0.03581 -3.34977 39 -0.03377 -3.09205 40 -0.03153 -2.83434 41 -0.02907 -2.57662 42 -0.02640 -2.31892 43 -0.02351 -2.06121 44 -0.02040 -1.80352 45 -0.01710 -1.54584 46 -0.01365 -1.28817 47 -0.01011 -1.03052 48 -0.00663 -0.77288 49 -0.00345 -0.51526 50 -0.00101 -0.25765 51 0.00000 0.00000 52 -0.00126 0.25775 53 -0.00520 0.51543 54 -0.01140 0.77312 55 -0.01913 1.03081 56 -0.02780 1.28849 57 -0.03698 1.54618 58 -0.04639 1.80387 59 -0.05578 2.06157 60 -0.06497 2.31928 61 -0.07376 2.57699 62 -0.08195 2.83469 63 -0.08932 3.09239 64 -0.09566 3.35006 65 -0.10075 3.60763 66 -0.10440 3.86485 67 -0.10658 4.12033 68 -0.10763 4.37172 69 -0.10809 4.62548 70 -0.10821 4.85148 71 -0.10824 5.10476 -------------------------------------------------------------------------- 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 2.416044 0.730887 -0.585959 2 6 0 1.744470 1.420537 0.348314 3 6 0 1.744372 -1.420515 0.348311 4 6 0 2.415973 -0.730909 -0.585976 5 6 0 -1.152971 0.672188 -1.186740 6 1 0 -0.622876 1.448965 -1.694053 7 6 0 -1.152970 -0.672234 -1.186723 8 1 0 -0.622873 -1.449022 -1.694016 9 1 0 1.741803 -2.509380 0.368438 10 1 0 1.742005 2.509402 0.368464 11 6 0 0.940887 -0.771321 1.434725 12 1 0 -0.108535 -1.135027 1.351291 13 1 0 1.309432 -1.137989 2.415356 14 6 0 0.940855 0.771397 1.434664 15 1 0 -0.108571 1.135057 1.351036 16 1 0 1.309226 1.138156 2.415324 17 8 0 -2.080396 -1.166136 -0.252804 18 8 0 -2.080396 1.166112 -0.252830 19 6 0 -2.715856 -0.000005 0.347753 20 1 0 -2.496871 0.000006 1.422757 21 1 0 -3.777405 -0.000008 0.067761 22 1 0 2.991329 1.222908 -1.366808 23 1 0 2.991174 -1.222969 -1.366862 --------------------------------------------------------------------- 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 C 3.619703 3.363269 3.889779 3.881618 0.000000 6 H 3.313389 3.126724 4.243704 3.900550 1.068526 7 C 3.881691 3.889883 3.363159 3.619626 1.344422 8 H 3.900617 4.243795 3.126621 3.313310 2.244519 9 H 3.444533 3.929970 1.089054 2.127997 4.573912 10 H 2.127996 1.089054 3.929969 3.444533 3.764957 11 C 2.918199 2.574933 1.499112 2.502148 3.652402 12 H 3.688913 3.312174 2.126203 3.207719 3.286103 13 H 3.704751 3.317827 2.131119 3.224615 4.723903 14 C 2.502148 1.499111 2.574933 2.918199 3.356442 15 H 3.207645 2.126196 3.312069 3.688790 2.783043 16 H 3.224688 2.131128 3.317935 3.704874 4.387984 17 O 4.891592 4.656375 3.880064 4.529654 2.260927 18 O 4.529721 3.880168 4.656270 4.891524 1.405798 19 C 5.267108 4.681074 4.680970 5.267043 2.291097 20 H 5.357786 4.600143 4.600050 5.357732 3.011208 21 H 6.270595 5.708569 5.708464 6.270527 2.985511 22 H 1.087549 2.129638 3.388838 2.181315 4.184607 23 H 2.181315 3.388839 2.129638 1.087549 4.560483 6 7 8 9 10 6 H 0.000000 7 C 2.244519 0.000000 8 H 2.897987 1.068526 0.000000 9 H 5.051146 3.764750 3.312065 0.000000 10 H 3.312276 4.574090 5.051297 5.018782 0.000000 11 C 4.142980 3.356494 3.562815 2.190726 3.541447 12 H 4.026870 2.783260 3.104357 2.505713 4.203845 13 H 5.226221 4.388089 4.551646 2.501506 4.204800 14 C 3.562755 3.652375 4.142963 3.541448 2.190727 15 H 3.104129 3.285923 4.026700 4.203725 2.505775 16 H 4.551549 4.723840 5.226201 4.204923 2.501449 17 O 3.322697 1.405797 2.069176 4.098714 5.339130 18 O 2.069177 2.260927 3.322697 5.338953 4.098925 19 C 3.263288 2.291097 3.263288 5.115478 5.115670 20 H 3.914824 3.011207 3.914822 5.037358 5.037527 21 H 3.892886 2.985511 3.892886 6.070338 6.070539 22 H 3.636024 4.560615 4.506522 4.301438 2.495405 23 H 4.506401 4.184458 3.635859 2.495405 4.301438 11 12 13 14 15 11 C 0.000000 12 H 1.113791 0.000000 13 H 1.109913 1.772815 0.000000 14 C 1.542719 2.177757 2.177926 0.000000 15 H 2.177761 2.270084 2.882749 1.113793 0.000000 16 H 2.177923 2.882633 2.276145 1.109912 1.772813 17 O 3.483072 2.542110 4.314024 3.966048 3.428686 18 O 3.966061 3.428801 4.890708 3.483014 2.541937 19 C 3.892070 3.015540 4.666147 3.892039 3.015440 20 H 3.523248 2.645290 4.094903 3.523229 2.645272 21 H 4.972504 4.049237 5.716827 4.972470 4.049137 22 H 4.003730 4.749430 4.765226 3.500936 4.123564 23 H 3.500936 4.123626 4.140127 4.003730 4.749282 16 17 18 19 20 16 H 0.000000 17 O 4.890625 0.000000 18 O 4.313857 2.332248 0.000000 19 C 4.665999 1.457511 1.457511 0.000000 20 H 4.094747 2.083470 2.083470 1.097082 0.000000 21 H 5.716667 2.083855 2.083856 1.097853 1.864345 22 H 4.140190 5.715850 5.192934 6.083355 6.276744 23 H 4.765374 5.192801 5.715733 6.083235 6.276647 21 22 23 21 H 0.000000 22 H 7.026327 0.000000 23 H 7.026196 2.445877 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8407059 0.7571582 0.7189326 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 Alpha occ. eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 Alpha occ. eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 Alpha occ. eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 Alpha occ. eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 Alpha virt. eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 Alpha virt. eigenvalues -- 0.20448 0.20604 0.21052 0.21681 0.22090 Alpha virt. eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 Alpha virt. eigenvalues -- 0.24225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177683 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.120625 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.120626 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.177683 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.017781 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808441 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.017776 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.808442 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867349 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867349 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.261015 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851398 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862476 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.261020 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851392 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862477 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.402993 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.402994 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.801859 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.870987 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.868004 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859816 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859817 Mulliken charges: 1 1 C -0.177683 2 C -0.120625 3 C -0.120626 4 C -0.177683 5 C -0.017781 6 H 0.191559 7 C -0.017776 8 H 0.191558 9 H 0.132651 10 H 0.132651 11 C -0.261015 12 H 0.148602 13 H 0.137524 14 C -0.261020 15 H 0.148608 16 H 0.137523 17 O -0.402993 18 O -0.402994 19 C 0.198141 20 H 0.129013 21 H 0.131996 22 H 0.140184 23 H 0.140183 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037499 2 C 0.012026 3 C 0.012026 4 C -0.037500 5 C 0.173778 7 C 0.173783 11 C 0.025111 14 C 0.025111 17 O -0.402993 18 O -0.402994 19 C 0.459151 APT charges: 1 1 C -0.177683 2 C -0.120625 3 C -0.120626 4 C -0.177683 5 C -0.017781 6 H 0.191559 7 C -0.017776 8 H 0.191558 9 H 0.132651 10 H 0.132651 11 C -0.261015 12 H 0.148602 13 H 0.137524 14 C -0.261020 15 H 0.148608 16 H 0.137523 17 O -0.402993 18 O -0.402994 19 C 0.198141 20 H 0.129013 21 H 0.131996 22 H 0.140184 23 H 0.140183 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.037499 2 C 0.012026 3 C 0.012026 4 C -0.037500 5 C 0.173778 7 C 0.173783 11 C 0.025111 14 C 0.025111 17 O -0.402993 18 O -0.402994 19 C 0.459151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2787 Y= 0.0000 Z= 0.3676 Tot= 0.4612 N-N= 3.617871532443D+02 E-N=-6.474824463608D+02 KE=-3.714472002409D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.004 0.000 77.619 -24.842 0.000 50.932 This type of calculation cannot be archived. THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 8 minutes 47.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 20:07:38 2018.