Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8248. 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 24-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IR C-pm6.chk Default route: MaxDisk=10GB ----------------------------------------------------- # irc=(maxpoints=100,recorrect=never,calcall,lqa) pm6 ----------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,45=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=2,140=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=100,44=3,45=2,71=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=2,135=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=100,44=3,45=2,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.57078 0.6621 0. C 0.57087 2.06844 0.00021 H -0.02388 0.11715 -0.72622 H -0.02373 2.61369 -0.72583 C 1.89101 0.59438 2.13701 H 2.88236 0.2044 2.4438 H 1.17226 0.22256 2.89697 C 1.89113 2.13534 2.13721 H 1.17244 2.50706 2.89728 H 2.88253 2.52509 2.44412 C 4.9556 1.36496 1.06178 C 3.22253 2.06565 -0.29347 C 3.22248 0.6648 -0.29366 H 4.81265 1.36483 2.15 H 2.96218 -0.05126 -1.0498 H 5.99755 1.36495 0.71484 C 1.50022 2.7199 0.80386 H 1.65968 3.79376 0.71117 C 1.5 0.01027 0.80349 H 1.65936 -1.06357 0.71043 O 4.29153 0.20004 0.50379 O 4.29165 2.5301 0.50409 H 2.96243 2.78188 -1.04953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570776 0.662100 0.000000 2 6 0 0.570868 2.068440 0.000206 3 1 0 -0.023878 0.117148 -0.726218 4 1 0 -0.023730 2.613691 -0.725832 5 6 0 1.891006 0.594375 2.137007 6 1 0 2.882356 0.204399 2.443805 7 1 0 1.172261 0.222559 2.896970 8 6 0 1.891127 2.135342 2.137214 9 1 0 1.172444 2.507060 2.897284 10 1 0 2.882532 2.525087 2.444125 11 6 0 4.955603 1.364964 1.061777 12 6 0 3.222530 2.065653 -0.293474 13 6 0 3.222482 0.664798 -0.293663 14 1 0 4.812654 1.364826 2.149996 15 1 0 2.962177 -0.051258 -1.049798 16 1 0 5.997550 1.364953 0.714838 17 6 0 1.500216 2.719904 0.803858 18 1 0 1.659677 3.793760 0.711168 19 6 0 1.500002 0.010265 0.803487 20 1 0 1.659359 -1.063571 0.710433 21 8 0 4.291531 0.200041 0.503788 22 8 0 4.291649 2.530097 0.504094 23 1 0 2.962434 2.781879 -1.049529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406340 0.000000 3 H 1.085348 2.165400 0.000000 4 H 2.165405 1.085347 2.496544 0.000000 5 C 2.512846 2.912310 3.477440 3.992456 0.000000 6 H 3.394860 3.845621 4.301495 4.929161 1.108594 7 H 2.991223 3.487146 3.816982 4.502510 1.110128 8 C 2.912293 2.512840 3.992442 3.477431 1.540966 9 H 3.487138 2.991210 4.502514 3.816958 2.180072 10 H 3.845605 3.394857 4.929144 4.301492 2.192052 11 C 4.565971 4.565929 5.435918 5.435865 3.337916 12 C 3.014612 2.667877 3.810919 3.320465 3.137651 13 C 2.667919 3.014570 3.320524 3.810886 2.772354 14 H 4.807268 4.807225 5.763796 5.763737 3.021554 15 H 2.707352 3.363628 3.008254 4.015290 3.423446 16 H 5.518593 5.518557 6.315953 6.315908 4.413622 17 C 2.396790 1.390665 3.382061 2.161861 2.539267 18 H 3.390982 2.160486 4.291610 2.508264 3.510355 19 C 1.390662 2.396796 2.161858 3.382071 1.507430 20 H 2.160479 3.390977 2.508256 4.291608 2.199445 21 O 3.783030 4.193786 4.488044 5.095012 2.930089 22 O 4.193855 3.783020 5.095073 4.488007 3.489486 23 H 3.363777 2.707494 4.015393 3.008362 4.010878 6 7 8 9 10 6 H 0.000000 7 H 1.769212 0.000000 8 C 2.192048 2.180076 0.000000 9 H 2.903737 2.284501 1.110128 0.000000 10 H 2.320688 2.903744 1.108593 1.769203 0.000000 11 C 2.748684 4.357372 3.337823 4.357265 2.748525 12 C 3.327564 4.216578 2.772316 3.818197 2.796627 13 C 2.796674 3.818261 3.137543 4.216483 3.327420 14 H 2.271335 3.887827 3.021453 3.887707 2.271142 15 H 3.503854 4.342321 4.010663 5.032653 4.341819 16 H 3.747085 5.417580 4.413544 5.417484 3.746956 17 C 3.305678 3.274966 1.507436 2.129593 2.153886 18 H 4.168991 4.215303 2.199438 2.583040 2.471446 19 C 2.153888 2.129590 2.539243 3.274945 3.305663 20 H 2.471446 2.583086 3.510336 4.215306 4.168968 21 O 2.397803 3.931624 3.489328 4.558493 3.340063 22 O 3.340278 4.558636 2.930089 3.931581 2.397781 23 H 4.342026 5.032860 3.423600 4.342455 3.503989 11 12 13 14 15 11 C 0.000000 12 C 2.308942 0.000000 13 C 2.308930 1.400855 0.000000 14 H 1.097567 2.998366 2.998359 0.000000 15 H 3.230818 2.262990 1.073422 3.958313 0.000000 16 H 1.098190 3.034536 3.034517 1.861091 3.785906 17 C 3.720495 2.144423 2.897278 3.823685 3.640428 18 H 4.109149 2.537355 3.639018 4.232163 4.425119 19 C 3.720632 2.897420 2.144549 3.823818 2.361442 20 H 4.109313 3.639145 2.537484 4.232342 2.412577 21 O 1.452375 2.293229 1.412371 2.082857 2.060088 22 O 1.452370 1.412387 2.293224 2.082857 3.293246 23 H 3.230787 1.073428 2.262961 3.958322 2.833138 16 17 18 19 20 16 H 0.000000 17 C 4.697854 0.000000 18 H 4.971545 1.089580 0.000000 19 C 4.697976 2.709639 3.787987 0.000000 20 H 4.971684 3.787973 4.857330 1.089577 0.000000 21 O 2.076551 3.772425 4.459202 2.813977 2.927071 22 O 2.076553 2.813892 2.926944 3.772596 4.459369 23 H 3.785842 2.361560 2.412702 3.640634 4.425263 21 22 23 21 O 0.000000 22 O 2.330056 0.000000 23 H 3.293202 2.060085 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000191 1.0978027 1.0231848 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3645887430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300638532E-02 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-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 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -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 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201349 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201393 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.857869 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857865 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.258247 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857455 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.862204 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.258262 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862203 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857455 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.791315 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.993098 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993093 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.876215 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823251 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.871849 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.080767 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870178 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.080821 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.870177 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.425829 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425848 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.823257 Mulliken charges: 1 1 C -0.201349 2 C -0.201393 3 H 0.142131 4 H 0.142135 5 C -0.258247 6 H 0.142545 7 H 0.137796 8 C -0.258262 9 H 0.137797 10 H 0.142545 11 C 0.208685 12 C 0.006902 13 C 0.006907 14 H 0.123785 15 H 0.176749 16 H 0.128151 17 C -0.080767 18 H 0.129822 19 C -0.080821 20 H 0.129823 21 O -0.425829 22 O -0.425848 23 H 0.176743 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059218 2 C -0.059258 5 C 0.022094 8 C 0.022080 11 C 0.460621 12 C 0.183645 13 C 0.183656 17 C 0.049055 19 C 0.049001 21 O -0.425829 22 O -0.425848 APT charges: 1 1 C -0.201349 2 C -0.201393 3 H 0.142131 4 H 0.142135 5 C -0.258247 6 H 0.142545 7 H 0.137796 8 C -0.258262 9 H 0.137797 10 H 0.142545 11 C 0.208685 12 C 0.006902 13 C 0.006907 14 H 0.123785 15 H 0.176749 16 H 0.128151 17 C -0.080767 18 H 0.129822 19 C -0.080821 20 H 0.129823 21 O -0.425829 22 O -0.425848 23 H 0.176743 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059218 2 C -0.059258 5 C 0.022094 8 C 0.022080 11 C 0.460621 12 C 0.183645 13 C 0.183656 17 C 0.049055 19 C 0.049001 21 O -0.425829 22 O -0.425848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0679 Y= -0.0002 Z= 0.2346 Tot= 0.2443 N-N= 3.833645887430D+02 E-N=-6.904630515380D+02 KE=-3.754906086914D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.515 -0.002 83.841 10.167 0.004 46.268 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002924 0.000008628 -0.000000737 2 6 0.000001933 -0.000009595 -0.000003321 3 1 -0.000000877 0.000000228 0.000000854 4 1 -0.000000738 -0.000000615 0.000000702 5 6 0.000002826 0.000001631 -0.000002602 6 1 -0.000000281 -0.000000129 -0.000000603 7 1 0.000000113 -0.000000063 0.000000141 8 6 0.000002244 0.000001059 0.000001242 9 1 -0.000000424 0.000000067 -0.000000420 10 1 0.000000209 -0.000000342 -0.000000160 11 6 -0.000001472 0.000000013 0.000002034 12 6 0.000000225 0.000001738 0.000000871 13 6 -0.000001217 -0.000005821 -0.000000732 14 1 0.000000575 0.000000065 0.000000039 15 1 0.000001046 0.000000756 -0.000002530 16 1 -0.000000251 0.000000192 -0.000000226 17 6 -0.000000557 0.000000051 0.000001507 18 1 -0.000000625 -0.000000210 -0.000000747 19 6 -0.000004774 0.000002300 0.000000079 20 1 -0.000000691 -0.000000179 0.000000621 21 8 0.000002678 0.000000899 0.000001258 22 8 0.000001481 -0.000001287 0.000000746 23 1 -0.000004346 0.000000613 0.000001985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009595 RMS 0.000002232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. ******** 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 -2.040892 -0.708678 -0.680557 2 6 0 -2.040800 0.709049 -0.680349 3 1 0 -2.629823 -1.245276 -1.417729 4 1 0 -2.629676 1.245947 -1.417344 5 6 0 -0.722338 -0.770589 1.452965 6 1 0 0.269232 -1.161190 1.756859 7 1 0 -1.439330 -1.141709 2.215944 8 6 0 -0.722217 0.770137 1.453172 9 1 0 -1.439147 1.141157 2.216259 10 1 0 0.269408 1.160507 1.757178 11 6 0 2.342794 -0.000120 0.379171 12 6 0 0.622400 0.693385 -0.986656 13 6 0 0.622351 -0.693101 -0.986842 14 1 0 2.199168 -0.000258 1.467226 15 1 0 0.332384 -1.423099 -1.718344 16 1 0 3.384704 -0.000132 0.032283 17 6 0 -1.130247 1.358569 0.127143 18 1 0 -0.954571 2.429559 0.029214 19 6 0 -1.130459 -1.358568 0.126769 20 1 0 -0.954893 -2.429540 0.028481 21 8 0 1.677921 -1.165391 -0.178805 22 8 0 1.678039 1.165359 -0.178499 23 1 0 0.332642 1.423553 -1.718078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417727 0.000000 3 H 1.085449 2.170268 0.000000 4 H 2.170272 1.085448 2.491223 0.000000 5 C 2.508851 2.911820 3.479182 3.992872 0.000000 6 H 3.388574 3.843699 4.299953 4.926818 1.108211 7 H 2.989834 3.489352 3.825125 4.507616 1.110831 8 C 2.911803 2.508845 3.992859 3.479174 1.540726 9 H 3.489345 2.989823 4.507621 3.825103 2.179727 10 H 3.843682 3.388571 4.926801 4.299951 2.192086 11 C 4.565279 4.565237 5.431959 5.431906 3.337916 12 C 3.025327 2.680803 3.810667 3.326683 3.146949 13 C 2.680842 3.025282 3.326739 3.810632 2.786906 14 H 4.805511 4.805467 5.761266 5.761207 3.021392 15 H 2.686976 3.354920 2.982726 3.998526 3.405203 16 H 5.517904 5.517868 6.310899 6.310855 4.413585 17 C 2.398992 1.379502 3.378663 2.155554 2.541162 18 H 3.395938 2.154884 4.290049 2.509869 3.510263 19 C 1.379500 2.399000 2.155552 3.378674 1.507009 20 H 2.154877 3.395935 2.509860 4.290048 2.198944 21 O 3.780200 4.194514 4.483076 5.089589 2.929126 22 O 4.194583 3.780190 5.089649 4.483039 3.488750 23 H 3.355074 2.687122 3.998631 2.982836 3.997843 6 7 8 9 10 6 H 0.000000 7 H 1.769272 0.000000 8 C 2.192081 2.179731 0.000000 9 H 2.903517 2.282866 1.110832 0.000000 10 H 2.321697 2.903524 1.108210 1.769263 0.000000 11 C 2.746955 4.356767 3.337823 4.356660 2.746796 12 C 3.330322 4.227877 2.786870 3.835250 2.805607 13 C 2.805654 3.835311 3.146839 4.227781 3.330177 14 H 2.270749 3.886149 3.021290 3.886028 2.270555 15 H 3.485631 4.323977 3.997622 5.019446 4.331079 16 H 3.745448 5.416906 4.413506 5.416810 3.745319 17 C 3.311147 3.272615 1.507014 2.122991 2.157609 18 H 4.168444 4.215534 2.198937 2.584174 2.468700 19 C 2.157611 2.122989 2.541140 3.272596 3.311133 20 H 2.468701 2.584218 3.510244 4.215537 4.168423 21 O 2.393995 3.930984 3.488592 4.557697 3.337924 22 O 3.338140 4.557840 2.929126 3.930941 2.393974 23 H 4.331293 5.019659 3.405364 4.324117 3.485770 11 12 13 14 15 11 C 0.000000 12 C 2.303516 0.000000 13 C 2.303505 1.386486 0.000000 14 H 1.097494 2.998145 2.998138 0.000000 15 H 3.235148 2.258093 1.073347 3.956920 0.000000 16 H 1.098138 3.024818 3.024800 1.861332 3.795549 17 C 3.737856 2.180548 2.919231 3.837608 3.644556 18 H 4.110769 2.555999 3.642809 4.232961 4.421898 19 C 3.737990 2.919374 2.180669 3.837739 2.355529 20 H 4.110937 3.642941 2.556129 4.233143 2.391945 21 O 1.453013 2.285125 1.410748 2.082942 2.060841 22 O 1.453009 1.410763 2.285120 2.082942 3.298792 23 H 3.235120 1.073351 2.258066 3.956932 2.846652 16 17 18 19 20 16 H 0.000000 17 C 4.715914 0.000000 18 H 4.973200 1.089712 0.000000 19 C 4.716033 2.717137 3.793463 0.000000 20 H 4.973343 3.793449 4.859099 1.089709 0.000000 21 O 2.077377 3.788111 4.460600 2.831552 2.927925 22 O 2.077379 2.831469 2.927795 3.788279 4.460771 23 H 3.795487 2.355655 2.392069 3.644766 4.422051 21 22 23 21 O 0.000000 22 O 2.330750 0.000000 23 H 3.298752 2.060840 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8962676 1.0946013 1.0204541 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2018644509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -4.939503 -2.579636 -1.290927 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.643665197782E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=3.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.25D-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=4.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 47 RMS=9.17D-08 Max=1.20D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571407 -0.002788315 0.001060801 2 6 0.000570798 0.002786871 0.001059181 3 1 0.000439262 0.000172188 -0.000419514 4 1 0.000439359 -0.000172514 -0.000419736 5 6 0.000097905 0.000043166 -0.000514554 6 1 0.000033032 -0.000033899 -0.000283002 7 1 0.000172957 0.000069777 0.000183384 8 6 0.000097266 -0.000040495 -0.000510595 9 1 0.000172445 -0.000069870 0.000182861 10 1 0.000033528 0.000033500 -0.000282584 11 6 0.000788166 -0.000000201 0.000485651 12 6 0.009024664 -0.002866324 -0.007081623 13 6 0.009021386 0.002863380 -0.007081094 14 1 0.000030431 0.000000085 0.000027911 15 1 -0.000745335 -0.000109799 0.000964334 16 1 0.000050914 0.000000186 0.000033200 17 6 -0.010245167 0.003166976 0.005037338 18 1 -0.000151309 0.000058798 0.000151165 19 6 -0.010248145 -0.003165037 0.005033749 20 1 -0.000151557 -0.000059333 0.000152611 21 8 0.000375005 -0.000286515 0.000626364 22 8 0.000373755 0.000286091 0.000625486 23 1 -0.000750770 0.000111286 0.000968667 ------------------------------------------------------------------- Cartesian Forces: Max 0.010248145 RMS 0.002913171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 1 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.25778 # 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 -2.039692 -0.713341 -0.678602 2 6 0 -2.039599 0.713710 -0.678394 3 1 0 -2.622287 -1.242666 -1.425965 4 1 0 -2.622139 1.243337 -1.425583 5 6 0 -0.722233 -0.770527 1.452261 6 1 0 0.270156 -1.161657 1.751739 7 1 0 -1.436006 -1.140461 2.219754 8 6 0 -0.722113 0.770078 1.452472 9 1 0 -1.435829 1.139907 2.220067 10 1 0 0.270333 1.160973 1.752064 11 6 0 2.344012 -0.000121 0.379895 12 6 0 0.636565 0.688027 -0.997435 13 6 0 0.636512 -0.687746 -0.997620 14 1 0 2.199760 -0.000257 1.467780 15 1 0 0.317901 -1.428762 -1.704501 16 1 0 3.385828 -0.000130 0.032916 17 6 0 -1.146599 1.363194 0.134650 18 1 0 -0.957829 2.431444 0.032222 19 6 0 -1.146812 -1.363192 0.134272 20 1 0 -0.958156 -2.431428 0.031501 21 8 0 1.678451 -1.165758 -0.178059 22 8 0 1.678569 1.165726 -0.177754 23 1 0 0.318106 1.429233 -1.704192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427051 0.000000 3 H 1.085427 2.173890 0.000000 4 H 2.173893 1.085426 2.486003 0.000000 5 C 2.505903 2.911718 3.480992 3.993405 0.000000 6 H 3.382742 3.841551 4.297742 4.923895 1.107928 7 H 2.991210 3.493069 3.835227 4.514187 1.111471 8 C 2.911705 2.505900 3.993394 3.480988 1.540605 9 H 3.493059 2.991196 4.514187 3.835204 2.179106 10 H 3.841537 3.382744 4.923881 4.297746 2.192205 11 C 4.565738 4.565695 5.428552 5.428499 3.338466 12 C 3.037735 2.695236 3.811998 3.333291 3.158278 13 C 2.695273 3.037688 3.333345 3.811960 2.802670 14 H 4.805039 4.804994 5.759295 5.759235 3.021853 15 H 2.668809 3.346773 2.959209 3.982680 3.388259 16 H 5.518261 5.518223 6.306321 6.306275 4.414093 17 C 2.402289 1.371247 3.376934 2.150793 2.543413 18 H 3.400790 2.150770 4.289035 2.511319 3.510646 19 C 1.371243 2.402294 2.150789 3.376941 1.506192 20 H 2.150765 3.400789 2.511313 4.289036 2.198365 21 O 3.778864 4.196026 4.478787 5.084794 2.928726 22 O 4.196094 3.778853 5.084854 4.478749 3.488535 23 H 3.346890 2.668896 3.982759 2.959261 3.985530 6 7 8 9 10 6 H 0.000000 7 H 1.769315 0.000000 8 C 2.192204 2.179111 0.000000 9 H 2.902915 2.280368 1.111471 0.000000 10 H 2.322631 2.902917 1.107928 1.769311 0.000000 11 C 2.744449 4.355915 3.338375 4.355812 2.744290 12 C 3.333698 4.241370 2.802638 3.853742 2.813814 13 C 2.813855 3.853800 3.158173 4.241276 3.333558 14 H 2.269990 3.883854 3.021753 3.883738 2.269793 15 H 3.466874 4.308025 3.985348 5.007580 4.319355 16 H 3.743115 5.415967 4.414016 5.415874 3.742985 17 C 3.316179 3.271039 1.506197 2.117185 2.159772 18 H 4.168340 4.215738 2.198365 2.585192 2.465833 19 C 2.159771 2.117186 2.543395 3.271021 3.316167 20 H 2.465823 2.585224 3.510629 4.215736 4.168317 21 O 2.389023 3.930648 3.488381 4.556956 3.334944 22 O 3.335158 4.557095 2.928728 3.930609 2.389006 23 H 4.319545 5.007753 3.388373 4.308110 3.466980 11 12 13 14 15 11 C 0.000000 12 C 2.299122 0.000000 13 C 2.299116 1.375772 0.000000 14 H 1.097407 2.999100 2.999097 0.000000 15 H 3.238958 2.254392 1.072520 3.955425 0.000000 16 H 1.098078 3.015566 3.015553 1.861610 3.804180 17 C 3.755415 2.217463 2.944125 3.851539 3.649966 18 H 4.115281 2.577166 3.651279 4.236079 4.420959 19 C 3.755549 2.944264 2.217578 3.851672 2.351759 20 H 4.115452 3.651416 2.577302 4.236262 2.376418 21 O 1.453614 2.278908 1.409189 2.083013 2.061624 22 O 1.453611 1.409200 2.278907 2.083012 3.303595 23 H 3.238945 1.072524 2.254379 3.955436 2.857995 16 17 18 19 20 16 H 0.000000 17 C 4.734121 0.000000 18 H 4.977942 1.089626 0.000000 19 C 4.734241 2.726386 3.800709 0.000000 20 H 4.978093 3.800698 4.862872 1.089624 0.000000 21 O 2.078060 3.804510 4.464756 2.849323 2.932155 22 O 2.078061 2.849239 2.932017 3.804676 4.464932 23 H 3.804148 2.351822 2.376462 3.650147 4.421106 21 22 23 21 O 0.000000 22 O 2.331484 0.000000 23 H 3.303574 2.061627 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8912353 1.0907529 1.0171552 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9692635945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000118 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.887265426383E-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=7.43D-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=3.47D-07 Max=3.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.90D-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=1.84D-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 0.000537546 -0.003707976 0.001434899 2 6 0.000538777 0.003707204 0.001436018 3 1 0.000633649 0.000236928 -0.000658814 4 1 0.000633760 -0.000236940 -0.000659046 5 6 -0.000145849 0.000012454 -0.000594435 6 1 0.000078450 -0.000038517 -0.000509281 7 1 0.000343098 0.000130132 0.000396600 8 6 -0.000146491 -0.000010451 -0.000592212 9 1 0.000342751 -0.000130082 0.000396650 10 1 0.000078407 0.000038670 -0.000508904 11 6 0.001366761 -0.000000377 0.000807311 12 6 0.014174429 -0.003863193 -0.011268299 13 6 0.014172179 0.003862981 -0.011266802 14 1 0.000062758 0.000000031 0.000049382 15 1 -0.001031857 -0.000267382 0.001226702 16 1 0.000100805 0.000000099 0.000056770 17 6 -0.015897951 0.005092461 0.008093140 18 1 -0.000427381 0.000195826 0.000348569 19 6 -0.015896785 -0.005092429 0.008089325 20 1 -0.000427802 -0.000196031 0.000349023 21 8 0.000973277 -0.000493042 0.001072557 22 8 0.000971656 0.000492128 0.001071338 23 1 -0.001034189 0.000267507 0.001229509 ------------------------------------------------------------------- Cartesian Forces: Max 0.015897951 RMS 0.004540984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 2 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 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 -2.039126 -0.717087 -0.677101 2 6 0 -2.039031 0.717456 -0.676891 3 1 0 -2.615092 -1.240125 -1.434018 4 1 0 -2.614944 1.240795 -1.433639 5 6 0 -0.722485 -0.770526 1.451762 6 1 0 0.271311 -1.162010 1.745425 7 1 0 -1.431632 -1.138917 2.225066 8 6 0 -0.722365 0.770078 1.451974 9 1 0 -1.431458 1.138363 2.225379 10 1 0 0.271488 1.161329 1.745753 11 6 0 2.345431 -0.000121 0.380711 12 6 0 0.650937 0.683932 -1.008758 13 6 0 0.650882 -0.683651 -1.008941 14 1 0 2.200576 -0.000257 1.468420 15 1 0 0.305624 -1.433692 -1.692257 16 1 0 3.387166 -0.000129 0.033633 17 6 0 -1.162757 1.368242 0.142744 18 1 0 -0.963869 2.434219 0.036855 19 6 0 -1.162968 -1.368241 0.142362 20 1 0 -0.964200 -2.434205 0.036137 21 8 0 1.679308 -1.166141 -0.177231 22 8 0 1.679425 1.166109 -0.176927 23 1 0 0.305809 1.434168 -1.691929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434543 0.000000 3 H 1.085463 2.176513 0.000000 4 H 2.176516 1.085462 2.480920 0.000000 5 C 2.503688 2.911794 3.482846 3.994039 0.000000 6 H 3.377085 3.838970 4.294914 4.920405 1.107758 7 H 2.994922 3.498058 3.847040 4.522099 1.112026 8 C 2.911783 2.503686 3.994031 3.482842 1.540604 9 H 3.498049 2.994909 4.522099 3.847018 2.178298 10 H 3.838959 3.377088 4.920393 4.294920 2.192367 11 C 4.566984 4.566940 5.425646 5.425592 3.339577 12 C 3.051113 2.710570 3.814419 3.340149 3.171102 13 C 2.710605 3.051064 3.340201 3.814378 2.819351 14 H 4.805432 4.805387 5.757785 5.757725 3.022892 15 H 2.653661 3.340032 2.938493 3.968561 3.373670 16 H 5.519403 5.519364 6.302277 6.302230 4.415181 17 C 2.405986 1.364984 3.376246 2.147108 2.545917 18 H 3.405384 2.147716 4.288451 2.512501 3.511498 19 C 1.364981 2.405991 2.147104 3.376253 1.505262 20 H 2.147712 3.405384 2.512495 4.288452 2.197783 21 O 3.778660 4.198053 4.475139 5.080601 2.928948 22 O 4.198121 3.778646 5.080661 4.475098 3.488889 23 H 3.340133 2.653724 3.968630 2.938520 3.975028 6 7 8 9 10 6 H 0.000000 7 H 1.769352 0.000000 8 C 2.192366 2.178301 0.000000 9 H 2.901981 2.277280 1.112026 0.000000 10 H 2.323339 2.901980 1.107758 1.769348 0.000000 11 C 2.741241 4.354849 3.339488 4.354749 2.741085 12 C 3.337235 4.256464 2.819323 3.873309 2.821209 13 C 2.821247 3.873362 3.171000 4.256372 3.337099 14 H 2.269023 3.880979 3.022792 3.880865 2.268827 15 H 3.448571 4.295389 3.974865 4.998079 4.307576 16 H 3.740153 5.414797 4.415105 5.414707 3.740026 17 C 3.320740 3.270199 1.505266 2.112442 2.160904 18 H 4.168662 4.215967 2.197783 2.586025 2.463065 19 C 2.160902 2.112445 2.545903 3.270185 3.320730 20 H 2.463054 2.586053 3.511483 4.215964 4.168642 21 O 2.383081 3.930613 3.488737 4.556330 3.331207 22 O 3.331419 4.556466 2.928950 3.930577 2.383067 23 H 4.307752 4.998231 3.373763 4.295451 3.448663 11 12 13 14 15 11 C 0.000000 12 C 2.295618 0.000000 13 C 2.295613 1.367584 0.000000 14 H 1.097312 3.000984 3.000983 0.000000 15 H 3.242396 2.251831 1.071767 3.954170 0.000000 16 H 1.098032 3.006903 3.006894 1.861883 3.811784 17 C 3.773119 2.254711 2.970847 3.865516 3.657076 18 H 4.122586 2.600847 3.663635 4.241434 4.422914 19 C 3.773250 2.970983 2.254820 3.865648 2.350930 20 H 4.122761 3.663776 2.600984 4.241621 2.366607 21 O 1.454174 2.274150 1.407906 2.083068 2.062498 22 O 1.454172 1.407915 2.274150 2.083068 3.307947 23 H 3.242387 1.071769 2.251823 3.954178 2.867859 16 17 18 19 20 16 H 0.000000 17 C 4.752488 0.000000 18 H 4.985736 1.089530 0.000000 19 C 4.752606 2.736483 3.809130 0.000000 20 H 4.985892 3.809120 4.868424 1.089529 0.000000 21 O 2.078659 3.821363 4.471556 2.867319 2.939668 22 O 2.078660 2.867236 2.939525 3.821526 4.471735 23 H 3.811762 2.350969 2.366617 3.657242 4.423058 21 22 23 21 O 0.000000 22 O 2.332250 0.000000 23 H 3.307933 2.062500 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8853413 1.0863753 1.0134563 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6804806228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000105 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120440699607E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=8.61D-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=8.76D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.61D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.00D-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 0.000113140 -0.003501788 0.001311850 2 6 0.000114144 0.003501059 0.001313134 3 1 0.000692742 0.000257831 -0.000746123 4 1 0.000692871 -0.000257766 -0.000746333 5 6 -0.000569252 -0.000050343 -0.000423465 6 1 0.000113077 -0.000028827 -0.000695610 7 1 0.000497893 0.000172240 0.000595756 8 6 -0.000570107 0.000052104 -0.000421654 9 1 0.000497696 -0.000172447 0.000595839 10 1 0.000112969 0.000029152 -0.000695345 11 6 0.001793559 -0.000000444 0.001020054 12 6 0.016626663 -0.003434791 -0.013525337 13 6 0.016624413 0.003435299 -0.013523603 14 1 0.000093264 0.000000021 0.000065470 15 1 -0.000980900 -0.000297724 0.001186459 16 1 0.000140457 0.000000064 0.000075866 17 6 -0.018361582 0.006148477 0.009826272 18 1 -0.000764644 0.000320091 0.000554822 19 6 -0.018359566 -0.006148630 0.009821661 20 1 -0.000765005 -0.000320298 0.000554999 21 8 0.001620952 -0.000581322 0.001334119 22 8 0.001619546 0.000580186 0.001333093 23 1 -0.000982331 0.000297858 0.001188076 ------------------------------------------------------------------- Cartesian Forces: Max 0.018361582 RMS 0.005301423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 3 Step number 1 out of a maximum of 20 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 0.77313 # 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 -2.039067 -0.720031 -0.675972 2 6 0 -2.038972 0.720399 -0.675761 3 1 0 -2.608330 -1.237697 -1.441723 4 1 0 -2.608180 1.238368 -1.441346 5 6 0 -0.723110 -0.770580 1.451507 6 1 0 0.272670 -1.162204 1.737944 7 1 0 -1.426199 -1.137193 2.231809 8 6 0 -0.722991 0.770134 1.451721 9 1 0 -1.426027 1.136636 2.232123 10 1 0 0.272845 1.161526 1.738274 11 6 0 2.347043 -0.000121 0.381605 12 6 0 0.665389 0.680922 -1.020476 13 6 0 0.665332 -0.680641 -1.020658 14 1 0 2.201609 -0.000257 1.469138 15 1 0 0.296007 -1.437834 -1.682085 16 1 0 3.388736 -0.000129 0.034473 17 6 0 -1.178715 1.373501 0.151237 18 1 0 -0.972880 2.437832 0.043142 19 6 0 -1.178923 -1.373499 0.150851 20 1 0 -0.973215 -2.437820 0.042425 21 8 0 1.680497 -1.166518 -0.176357 22 8 0 1.680612 1.166484 -0.176054 23 1 0 0.296180 1.438313 -1.681745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440430 0.000000 3 H 1.085547 2.178303 0.000000 4 H 2.178306 1.085546 2.476065 0.000000 5 C 2.502092 2.912006 3.484686 3.994742 0.000000 6 H 3.371443 3.835864 4.291403 4.916292 1.107697 7 H 3.000803 3.504297 3.860359 4.531273 1.112480 8 C 2.911996 2.502091 3.994735 3.484683 1.540713 9 H 3.504290 3.000791 4.531274 3.860339 2.177367 10 H 3.835855 3.371447 4.916282 4.291410 2.192532 11 C 4.568884 4.568840 5.423268 5.423213 3.341278 12 C 3.065198 2.726528 3.817825 3.347257 3.185199 13 C 2.726562 3.065147 3.347308 3.817782 2.836805 14 H 4.806548 4.806502 5.756725 5.756664 3.024515 15 H 2.641984 3.335084 2.921130 3.956554 3.362027 16 H 5.521235 5.521196 6.298851 6.298803 4.416883 17 C 2.409846 1.360335 3.376341 2.144284 2.548600 18 H 3.409689 2.145449 4.288244 2.513290 3.512803 19 C 1.360332 2.409851 2.144281 3.376347 1.504322 20 H 2.145445 3.409689 2.513284 4.288246 2.197215 21 O 3.779434 4.200513 4.472164 5.077049 2.929852 22 O 4.200580 3.779419 5.077109 4.472122 3.489850 23 H 3.335177 2.642033 3.956617 2.921143 3.966790 6 7 8 9 10 6 H 0.000000 7 H 1.769374 0.000000 8 C 2.192531 2.177369 0.000000 9 H 2.900767 2.273829 1.112480 0.000000 10 H 2.323731 2.900766 1.107696 1.769371 0.000000 11 C 2.737356 4.353567 3.341190 4.353469 2.737202 12 C 3.340692 4.272896 2.836779 3.893726 2.827680 13 C 2.827715 3.893775 3.185097 4.272805 3.340559 14 H 2.267859 3.877536 3.024416 3.877424 2.267665 15 H 3.431197 4.286600 3.966638 4.991425 4.296053 16 H 3.736589 5.413391 4.416808 5.413303 3.736463 17 C 3.324749 3.270109 1.504325 2.108875 2.161167 18 H 4.169413 4.216227 2.197216 2.586522 2.460541 19 C 2.161164 2.108879 2.548588 3.270097 3.324741 20 H 2.460530 2.586547 3.512790 4.216225 4.169396 21 O 2.376245 3.930863 3.489701 4.555852 3.326723 22 O 3.326932 4.555986 2.929855 3.930829 2.376233 23 H 4.296220 4.991565 3.362109 4.286650 3.431280 11 12 13 14 15 11 C 0.000000 12 C 2.292948 0.000000 13 C 2.292945 1.361563 0.000000 14 H 1.097214 3.003690 3.003690 0.000000 15 H 3.245394 2.250177 1.071088 3.953246 0.000000 16 H 1.098009 2.998894 2.998887 1.862131 3.818185 17 C 3.790894 2.292007 2.998891 3.879518 3.665989 18 H 4.132803 2.627155 3.679712 4.249132 4.428010 19 C 3.791023 2.999024 2.292110 3.879649 2.353554 20 H 4.132981 3.679855 2.627292 4.249321 2.363225 21 O 1.454677 2.270686 1.406940 2.083117 2.063405 22 O 1.454676 1.406946 2.270687 2.083117 3.311757 23 H 3.245388 1.071089 2.250172 3.953252 2.876147 16 17 18 19 20 16 H 0.000000 17 C 4.770964 0.000000 18 H 4.996741 1.089428 0.000000 19 C 4.771080 2.747000 3.818416 0.000000 20 H 4.996901 3.818408 4.875652 1.089427 0.000000 21 O 2.079181 3.838503 4.481063 2.885514 2.950637 22 O 2.079181 2.885433 2.950490 3.838662 4.481243 23 H 3.818170 2.353580 2.363215 3.666146 4.428152 21 22 23 21 O 0.000000 22 O 2.333002 0.000000 23 H 3.311747 2.063407 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8787734 1.0815239 1.0094309 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3424249662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155191220463E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.81D-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 -0.000321013 -0.002904542 0.001055080 2 6 -0.000320311 0.002903905 0.001056230 3 1 0.000672838 0.000251188 -0.000738175 4 1 0.000672965 -0.000251109 -0.000738370 5 6 -0.001031918 -0.000112512 -0.000126580 6 1 0.000133871 -0.000009633 -0.000835173 7 1 0.000624337 0.000189204 0.000750853 8 6 -0.001032907 0.000113963 -0.000124921 9 1 0.000624184 -0.000189546 0.000750983 10 1 0.000133746 0.000010031 -0.000834987 11 6 0.002088200 -0.000000466 0.001139950 12 6 0.017414610 -0.002631014 -0.014447002 13 6 0.017412497 0.002632047 -0.014445147 14 1 0.000117210 0.000000016 0.000075702 15 1 -0.000757485 -0.000266826 0.000982915 16 1 0.000171345 0.000000036 0.000093761 17 6 -0.019032006 0.006472763 0.010546988 18 1 -0.001094306 0.000417323 0.000739580 19 6 -0.019029745 -0.006472957 0.010542187 20 1 -0.001094591 -0.000417513 0.000739618 21 8 0.002204012 -0.000572039 0.001416686 22 8 0.002202867 0.000570814 0.001415858 23 1 -0.000758401 0.000266868 0.000983963 ------------------------------------------------------------------- Cartesian Forces: Max 0.019032006 RMS 0.005546109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 4 Step number 1 out of a maximum of 20 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.03082 # 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 -2.039382 -0.722326 -0.675121 2 6 0 -2.039286 0.722693 -0.674909 3 1 0 -2.602085 -1.235425 -1.448924 4 1 0 -2.601934 1.236098 -1.448549 5 6 0 -0.724108 -0.770678 1.451521 6 1 0 0.274175 -1.162201 1.729381 7 1 0 -1.419769 -1.135444 2.239793 8 6 0 -0.723990 0.770233 1.451736 9 1 0 -1.419598 1.134883 2.240110 10 1 0 0.274349 1.161528 1.729713 11 6 0 2.348840 -0.000122 0.382560 12 6 0 0.679833 0.678743 -1.032431 13 6 0 0.679774 -0.678461 -1.032611 14 1 0 2.202828 -0.000257 1.469918 15 1 0 0.289241 -1.441193 -1.674232 16 1 0 3.390547 -0.000129 0.035476 17 6 0 -1.194496 1.378767 0.159950 18 1 0 -0.984870 2.442174 0.051037 19 6 0 -1.194702 -1.378766 0.159560 20 1 0 -0.985207 -2.442164 0.050321 21 8 0 1.682005 -1.166859 -0.175489 22 8 0 1.682120 1.166825 -0.175186 23 1 0 0.289406 1.441673 -1.673884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445018 0.000000 3 H 1.085669 2.179465 0.000000 4 H 2.179468 1.085669 2.471523 0.000000 5 C 2.500977 2.912311 3.486455 3.995471 0.000000 6 H 3.365660 3.832172 4.287174 4.911525 1.107730 7 H 3.008540 3.511690 3.874856 4.541541 1.112821 8 C 2.912303 2.500976 3.995464 3.486453 1.540912 9 H 3.511684 3.008529 4.541542 3.874838 2.176405 10 H 3.832164 3.365664 4.911517 4.287181 2.192653 11 C 4.571297 4.571252 5.421436 5.421380 3.343567 12 C 3.079739 2.742874 3.822106 3.354668 3.200296 13 C 2.742906 3.079687 3.354718 3.822061 2.854874 14 H 4.808213 4.808167 5.756081 5.756019 3.026688 15 H 2.633908 3.332129 2.907382 3.946861 3.353624 16 H 5.523644 5.523604 6.296114 6.296064 4.419199 17 C 2.413662 1.356869 3.376949 2.142080 2.551379 18 H 3.413701 2.143690 4.288357 2.513618 3.514508 19 C 1.356867 2.413667 2.142077 3.376955 1.503460 20 H 2.143687 3.413701 2.513613 4.288359 2.196679 21 O 3.781000 4.203312 4.469873 5.074152 2.931467 22 O 4.203379 3.780983 5.074212 4.469829 3.491422 23 H 3.332217 2.633949 3.946921 2.907384 3.961043 6 7 8 9 10 6 H 0.000000 7 H 1.769374 0.000000 8 C 2.192652 2.176407 0.000000 9 H 2.899363 2.270326 1.112822 0.000000 10 H 2.323729 2.899361 1.107729 1.769370 0.000000 11 C 2.732872 4.352089 3.343481 4.351993 2.732721 12 C 3.343836 4.290345 2.854851 3.914741 2.833185 13 C 2.833217 3.914786 3.200195 4.290254 3.343705 14 H 2.266525 3.873573 3.026590 3.873461 2.266333 15 H 3.415061 4.281798 3.960899 4.987822 4.284999 16 H 3.732493 5.411756 4.419125 5.411669 3.732369 17 C 3.328156 3.270742 1.503462 2.106470 2.160753 18 H 4.170557 4.216531 2.196679 2.586510 2.458381 19 C 2.160750 2.106474 2.551369 3.270733 3.328150 20 H 2.458371 2.586533 3.514497 4.216531 4.170543 21 O 2.368657 3.931358 3.491275 4.555554 3.321547 22 O 3.321754 4.555687 2.931471 3.931326 2.368647 23 H 4.285161 4.987953 3.353699 4.281840 3.415140 11 12 13 14 15 11 C 0.000000 12 C 2.290992 0.000000 13 C 2.290990 1.357204 0.000000 14 H 1.097117 3.007042 3.007043 0.000000 15 H 3.247927 2.249134 1.070492 3.952694 0.000000 16 H 1.098008 2.991532 2.991527 1.862338 3.823332 17 C 3.808689 2.329144 3.027751 3.893524 3.676666 18 H 4.145881 2.656092 3.699148 4.259120 4.436265 19 C 3.808816 3.027882 2.329241 3.893653 2.359826 20 H 4.146061 3.699293 2.656229 4.259311 2.366483 21 O 1.455117 2.268247 1.406292 2.083167 2.064287 22 O 1.455116 1.406297 2.268249 2.083167 3.314967 23 H 3.247923 1.070494 2.249130 3.952700 2.882867 16 17 18 19 20 16 H 0.000000 17 C 4.789516 0.000000 18 H 5.010924 1.089330 0.000000 19 C 4.789630 2.757532 3.828235 0.000000 20 H 5.011086 3.828228 4.884337 1.089329 0.000000 21 O 2.079635 3.855773 4.493178 2.903895 2.965031 22 O 2.079636 2.903817 2.964882 3.855929 4.493360 23 H 3.823321 2.359844 2.366460 3.676815 4.436407 21 22 23 21 O 0.000000 22 O 2.333684 0.000000 23 H 3.314960 2.064289 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717540 1.0762690 1.0051564 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9647418319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000072 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190519736691E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.47D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.11D-09 Max=5.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000642756 -0.002266185 0.000804621 2 6 -0.000642300 0.002265650 0.000805589 3 1 0.000610114 0.000229212 -0.000677226 4 1 0.000610233 -0.000229140 -0.000677404 5 6 -0.001456400 -0.000157045 0.000202658 6 1 0.000140401 0.000013420 -0.000929021 7 1 0.000715922 0.000182178 0.000850648 8 6 -0.001457487 0.000158215 0.000204240 9 1 0.000715794 -0.000182605 0.000850802 10 1 0.000140269 -0.000012992 -0.000928889 11 6 0.002277878 -0.000000462 0.001188990 12 6 0.017247762 -0.001880297 -0.014489372 13 6 0.017245887 0.001881623 -0.014487571 14 1 0.000132244 0.000000011 0.000080669 15 1 -0.000475476 -0.000213367 0.000716259 16 1 0.000194744 0.000000013 0.000111159 17 6 -0.018736863 0.006285650 0.010597136 18 1 -0.001375593 0.000480652 0.000887844 19 6 -0.018734614 -0.006285846 0.010592526 20 1 -0.001375803 -0.000480819 0.000887795 21 8 0.002671507 -0.000489085 0.001346132 22 8 0.002670615 0.000487863 0.001345460 23 1 -0.000476078 0.000213356 0.000716955 ------------------------------------------------------------------- Cartesian Forces: Max 0.018736863 RMS 0.005493965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 5 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.28853 # 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 -2.039961 -0.724112 -0.674478 2 6 0 -2.039864 0.724478 -0.674266 3 1 0 -2.596430 -1.233343 -1.455515 4 1 0 -2.596277 1.234017 -1.455142 5 6 0 -0.725469 -0.770807 1.451807 6 1 0 0.275753 -1.161982 1.719854 7 1 0 -1.412452 -1.133819 2.248775 8 6 0 -0.725352 0.770363 1.452023 9 1 0 -1.412282 1.133253 2.249093 10 1 0 0.275926 1.161313 1.720188 11 6 0 2.350810 -0.000122 0.383562 12 6 0 0.694220 0.677171 -1.044478 13 6 0 0.694160 -0.676888 -1.044657 14 1 0 2.204184 -0.000257 1.470742 15 1 0 0.285301 -1.443826 -1.668759 16 1 0 3.392604 -0.000129 0.036676 17 6 0 -1.210126 1.383880 0.168755 18 1 0 -0.999708 2.447101 0.060447 19 6 0 -1.210331 -1.383879 0.168362 20 1 0 -1.000048 -2.447093 0.059730 21 8 0 1.683814 -1.167141 -0.174682 22 8 0 1.683928 1.167106 -0.174379 23 1 0 0.285461 1.444306 -1.668406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448590 0.000000 3 H 1.085815 2.180179 0.000000 4 H 2.180181 1.085814 2.467360 0.000000 5 C 2.500231 2.912678 3.488116 3.996197 0.000000 6 H 3.359626 3.827875 4.282231 4.906116 1.107842 7 H 3.017786 3.520097 3.890177 4.552701 1.113050 8 C 2.912671 2.500230 3.996192 3.488114 1.541170 9 H 3.520092 3.017777 4.552703 3.890161 2.175505 10 H 3.827869 3.359630 4.906108 4.282237 2.192694 11 C 4.574110 4.574065 5.420168 5.420111 3.346431 12 C 3.094549 2.759440 3.827191 3.362453 3.216146 13 C 2.759470 3.094496 3.362503 3.827144 2.873412 14 H 4.810270 4.810223 5.755813 5.755750 3.029353 15 H 2.629339 3.331209 2.897266 3.939539 3.348514 16 H 5.526540 5.526500 6.294122 6.294071 4.422111 17 C 2.417291 1.354238 3.377862 2.140308 2.554171 18 H 3.417431 2.142232 4.288745 2.513487 3.516536 19 C 1.354237 2.417296 2.140306 3.377868 1.502724 20 H 2.142229 3.417431 2.513482 4.288747 2.196180 21 O 3.783195 4.206374 4.468266 5.071914 2.933801 22 O 4.206441 3.783178 5.071975 4.468220 3.493592 23 H 3.331293 2.629373 3.939597 2.897261 3.957832 6 7 8 9 10 6 H 0.000000 7 H 1.769347 0.000000 8 C 2.192693 2.175506 0.000000 9 H 2.897872 2.267072 1.113051 0.000000 10 H 2.323295 2.897871 1.107841 1.769343 0.000000 11 C 2.727904 4.350452 3.346346 4.350358 2.727755 12 C 3.346510 4.308511 2.873393 3.936111 2.837735 13 C 2.837763 3.936152 3.216047 4.308421 3.346381 14 H 2.265063 3.869155 3.029256 3.869044 2.264872 15 H 3.400328 4.280835 3.957693 4.987253 4.274552 16 H 3.727968 5.409916 4.422039 5.409831 3.727846 17 C 3.330940 3.272037 1.502725 2.105109 2.159821 18 H 4.172040 4.216886 2.196180 2.585843 2.456671 19 C 2.159818 2.105113 2.554163 3.272030 3.330934 20 H 2.456662 2.585862 3.516527 4.216886 4.172028 21 O 2.360493 3.932062 3.493447 4.555470 3.315777 22 O 3.315981 4.555601 2.933807 3.932033 2.360485 23 H 4.274709 4.987378 3.348584 4.280874 3.400403 11 12 13 14 15 11 C 0.000000 12 C 2.289611 0.000000 13 C 2.289609 1.354059 0.000000 14 H 1.097023 3.010853 3.010853 0.000000 15 H 3.250020 2.248459 1.069983 3.952528 0.000000 16 H 1.098027 2.984779 2.984776 1.862494 3.827284 17 C 3.826470 2.365989 3.057031 3.907495 3.688995 18 H 4.161644 2.687546 3.721525 4.271232 4.447552 19 C 3.826594 3.057159 2.366080 3.907623 2.369709 20 H 4.161824 3.721672 2.687682 4.271424 2.376203 21 O 1.455491 2.266568 1.405923 2.083225 2.065105 22 O 1.455490 1.405927 2.266569 2.083225 3.317573 23 H 3.250017 1.069984 2.248457 3.952532 2.888132 16 17 18 19 20 16 H 0.000000 17 C 4.808123 0.000000 18 H 5.028112 1.089241 0.000000 19 C 4.808234 2.767759 3.838283 0.000000 20 H 5.028275 3.838278 4.894194 1.089240 0.000000 21 O 2.080037 3.873053 4.507696 2.922452 2.982673 22 O 2.080037 2.922376 2.982522 3.873207 4.507878 23 H 3.827275 2.369724 2.376171 3.689138 4.447693 21 22 23 21 O 0.000000 22 O 2.334247 0.000000 23 H 3.317568 2.065107 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644841 1.0706770 1.0006959 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5567512185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000060 0.000000 0.000198 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225056023701E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000844796 -0.001714004 0.000595871 2 6 -0.000844517 0.001713566 0.000596673 3 1 0.000527227 0.000199756 -0.000591712 4 1 0.000527335 -0.000199698 -0.000591871 5 6 -0.001807963 -0.000179187 0.000508987 6 1 0.000133947 0.000035964 -0.000981308 7 1 0.000771531 0.000157731 0.000897596 8 6 -0.001809113 0.000180116 0.000510493 9 1 0.000771418 -0.000158206 0.000897760 10 1 0.000133809 -0.000035527 -0.000981211 11 6 0.002386676 -0.000000443 0.001186251 12 6 0.016556643 -0.001300539 -0.013973340 13 6 0.016555055 0.001301990 -0.013971707 14 1 0.000137720 0.000000007 0.000081136 15 1 -0.000200400 -0.000158161 0.000447276 16 1 0.000211720 -0.000000005 0.000127835 17 6 -0.017932047 0.005786370 0.010245004 18 1 -0.001589769 0.000510431 0.000995045 19 6 -0.017929931 -0.005786559 0.010240793 20 1 -0.001589912 -0.000510574 0.000994939 21 8 0.003018425 -0.000361454 0.001159159 22 8 0.003017748 0.000360295 0.001158592 23 1 -0.000200802 0.000158132 0.000447739 ------------------------------------------------------------------- Cartesian Forces: Max 0.017932047 RMS 0.005274514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 6 Step number 1 out of a maximum of 20 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.54623 # 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 -2.040728 -0.725504 -0.673994 2 6 0 -2.040632 0.725871 -0.673781 3 1 0 -2.591410 -1.231473 -1.461444 4 1 0 -2.591257 1.232147 -1.461073 5 6 0 -0.727177 -0.770951 1.452357 6 1 0 0.277320 -1.161547 1.709503 7 1 0 -1.404394 -1.132435 2.258499 8 6 0 -0.727062 0.770508 1.452574 9 1 0 -1.404225 1.131864 2.258818 10 1 0 0.277492 1.160882 1.709837 11 6 0 2.352947 -0.000123 0.384594 12 6 0 0.708525 0.676031 -1.056494 13 6 0 0.708464 -0.675746 -1.056671 14 1 0 2.205619 -0.000257 1.471590 15 1 0 0.284018 -1.445823 -1.665586 16 1 0 3.394908 -0.000129 0.038106 17 6 0 -1.225628 1.388726 0.177576 18 1 0 -1.017170 2.452456 0.071246 19 6 0 -1.225831 -1.388725 0.177179 20 1 0 -1.017510 -2.452449 0.070528 21 8 0 1.685908 -1.167344 -0.173987 22 8 0 1.686022 1.167308 -0.173685 23 1 0 0.284175 1.446303 -1.665228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451375 0.000000 3 H 1.085971 2.180588 0.000000 4 H 2.180590 1.085970 2.463620 0.000000 5 C 2.499770 2.913091 3.489653 3.996907 0.000000 6 H 3.353288 3.822995 4.276612 4.900107 1.108019 7 H 3.028205 3.529357 3.905994 4.564548 1.113175 8 C 2.913085 2.499769 3.996902 3.489652 1.541459 9 H 3.529355 3.028198 4.564551 3.905981 2.174737 10 H 3.822990 3.353292 4.900101 4.276618 2.192632 11 C 4.577244 4.577199 5.419478 5.419421 3.349844 12 C 3.109501 2.776115 3.833031 3.370684 3.232542 13 C 2.776143 3.109447 3.370733 3.832982 2.892291 14 H 4.812585 4.812538 5.755873 5.755810 3.032430 15 H 2.628033 3.332256 2.890624 3.934533 3.346570 16 H 5.529864 5.529824 6.292922 6.292870 4.425592 17 C 2.420647 1.352190 3.378934 2.138839 2.556897 18 H 3.420890 2.140943 4.289371 2.512947 3.518794 19 C 1.352189 2.420651 2.138837 3.378939 1.502124 20 H 2.140940 3.420890 2.512943 4.289373 2.195718 21 O 3.785901 4.209651 4.467338 5.070334 2.936853 22 O 4.209717 3.785883 5.070395 4.467291 3.496340 23 H 3.332337 2.628063 3.934590 2.890614 3.957068 6 7 8 9 10 6 H 0.000000 7 H 1.769295 0.000000 8 C 2.192631 2.174738 0.000000 9 H 2.896390 2.264299 1.113175 0.000000 10 H 2.322429 2.896389 1.108018 1.769292 0.000000 11 C 2.722593 4.348707 3.349761 4.348615 2.722446 12 C 3.348637 4.327141 2.892275 3.957624 2.841383 13 C 2.841409 3.957661 3.232444 4.327052 3.348508 14 H 2.263522 3.864356 3.032335 3.864246 2.263334 15 H 3.387046 4.283385 3.956934 4.989547 4.264790 16 H 3.723146 5.407916 4.425521 5.407832 3.723025 17 C 3.333098 3.273904 1.502126 2.104624 2.158496 18 H 4.173800 4.217281 2.195718 2.584424 2.455462 19 C 2.158493 2.104628 2.556891 3.273899 3.333094 20 H 2.455454 2.584441 3.518787 4.217281 4.173790 21 O 2.351954 3.932960 3.496197 4.555636 3.309542 22 O 3.309744 4.555766 2.936859 3.932932 2.351947 23 H 4.264943 4.989668 3.346639 4.283422 3.387119 11 12 13 14 15 11 C 0.000000 12 C 2.288677 0.000000 13 C 2.288676 1.351777 0.000000 14 H 1.096934 3.014940 3.014940 0.000000 15 H 3.251730 2.247991 1.069555 3.952731 0.000000 16 H 1.098061 2.978589 2.978587 1.862602 3.830174 17 C 3.844210 2.402459 3.086442 3.921377 3.702829 18 H 4.179834 2.721306 3.746419 4.285222 4.461642 19 C 3.844332 3.086568 2.402545 3.921504 2.383000 20 H 4.180014 3.746566 2.721440 4.285415 2.391937 21 O 1.455802 2.265420 1.405773 2.083294 2.065844 22 O 1.455801 1.405776 2.265422 2.083295 3.319614 23 H 3.251728 1.069556 2.247989 3.952735 2.892126 16 17 18 19 20 16 H 0.000000 17 C 4.826771 0.000000 18 H 5.048039 1.089165 0.000000 19 C 4.826880 2.777452 3.848303 0.000000 20 H 5.048204 3.848298 4.904905 1.089165 0.000000 21 O 2.080398 3.890262 4.524348 2.941182 3.003291 22 O 2.080398 2.941108 3.003139 3.890412 4.524530 23 H 3.830166 2.383012 2.391900 3.702968 4.461782 21 22 23 21 O 0.000000 22 O 2.334652 0.000000 23 H 3.319610 2.065845 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571279 1.0648040 0.9960958 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1264073470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000054 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258048628473E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.36D-09 Max=4.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000955416 -0.001275647 0.000428201 2 6 -0.000955260 0.001275295 0.000428866 3 1 0.000438627 0.000167788 -0.000499800 4 1 0.000438722 -0.000167744 -0.000499936 5 6 -0.002076882 -0.000181003 0.000765820 6 1 0.000116756 0.000055128 -0.000997584 7 1 0.000793827 0.000124233 0.000900735 8 6 -0.002078066 0.000181730 0.000767231 9 1 0.000793720 -0.000124729 0.000900898 10 1 0.000116614 -0.000054694 -0.000997507 11 6 0.002433663 -0.000000414 0.001146519 12 6 0.015592421 -0.000887734 -0.013122387 13 6 0.015591136 0.000889196 -0.013120986 14 1 0.000134258 0.000000005 0.000078063 15 1 0.000035799 -0.000110728 0.000208998 16 1 0.000223328 -0.000000018 0.000143394 17 6 -0.016870417 0.005127068 0.009675255 18 1 -0.001732436 0.000510488 0.001062365 19 6 -0.016868488 -0.005127254 0.009671537 20 1 -0.001732522 -0.000510608 0.001062224 21 8 0.003262793 -0.000217936 0.000894649 22 8 0.003262293 0.000216878 0.000894146 23 1 0.000035529 0.000110699 0.000209301 ------------------------------------------------------------------- Cartesian Forces: Max 0.016870417 RMS 0.004965727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 7 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 1.80394 # 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 -2.041635 -0.726595 -0.673639 2 6 0 -2.041539 0.726961 -0.673425 3 1 0 -2.587045 -1.229828 -1.466706 4 1 0 -2.586890 1.230502 -1.466336 5 6 0 -0.729214 -0.771097 1.453156 6 1 0 0.278788 -1.160912 1.698482 7 1 0 -1.395759 -1.131361 2.268729 8 6 0 -0.729100 0.770654 1.453374 9 1 0 -1.395591 1.130785 2.269050 10 1 0 0.278958 1.160252 1.698817 11 6 0 2.355241 -0.000123 0.385644 12 6 0 0.722738 0.675196 -1.068380 13 6 0 0.722676 -0.674909 -1.068556 14 1 0 2.207064 -0.000256 1.472440 15 1 0 0.285138 -1.447292 -1.664526 16 1 0 3.397462 -0.000129 0.039794 17 6 0 -1.241022 1.393229 0.186371 18 1 0 -1.036966 2.458071 0.083290 19 6 0 -1.241223 -1.393229 0.185971 20 1 0 -1.037308 -2.458065 0.082570 21 8 0 1.688282 -1.167459 -0.173452 22 8 0 1.688396 1.167423 -0.173150 23 1 0 0.285292 1.447772 -1.664166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453555 0.000000 3 H 1.086127 2.180801 0.000000 4 H 2.180802 1.086126 2.460330 0.000000 5 C 2.499537 2.913540 3.491068 3.997598 0.000000 6 H 3.346633 3.817581 4.270382 4.893572 1.108246 7 H 3.039493 3.539302 3.922031 4.576887 1.113207 8 C 2.913535 2.499536 3.997594 3.491068 1.541751 9 H 3.539300 3.039487 4.576890 3.922020 2.174142 10 H 3.817576 3.346637 4.893566 4.270388 2.192457 11 C 4.580651 4.580606 5.419369 5.419311 3.353781 12 C 3.124516 2.792829 3.839589 3.379405 3.249319 13 C 2.792856 3.124460 3.379454 3.839538 2.911403 14 H 4.815046 4.814998 5.756205 5.756141 3.035836 15 H 2.629665 3.335128 2.887188 3.931718 3.347550 16 H 5.533581 5.533540 6.292537 6.292484 4.429610 17 C 2.423686 1.350552 3.380070 2.137588 2.559492 18 H 3.424090 2.139749 4.290201 2.512076 3.521188 19 C 1.350551 2.423689 2.137586 3.380074 1.501652 20 H 2.139746 3.424091 2.512072 4.290203 2.195288 21 O 3.789041 4.213118 4.467081 5.069405 2.940620 22 O 4.213184 3.789023 5.069466 4.467032 3.499652 23 H 3.335207 2.629691 3.931774 2.887174 3.958573 6 7 8 9 10 6 H 0.000000 7 H 1.769226 0.000000 8 C 2.192456 2.174143 0.000000 9 H 2.894990 2.262146 1.113208 0.000000 10 H 2.321164 2.894990 1.108245 1.769222 0.000000 11 C 2.717100 4.346920 3.353700 4.346828 2.716956 12 C 3.350210 4.346029 2.911390 3.979111 2.844222 13 C 2.844246 3.979143 3.249221 4.345941 3.350083 14 H 2.261960 3.859249 3.035741 3.859141 2.261774 15 H 3.375186 4.289023 3.958442 4.994432 4.255749 16 H 3.718171 5.405812 4.429541 5.405729 3.718052 17 C 3.334657 3.276235 1.501653 2.104832 2.156875 18 H 4.175774 4.217688 2.195288 2.582218 2.454775 19 C 2.156872 2.104836 2.559486 3.276231 3.334654 20 H 2.454768 2.582232 3.521182 4.217690 4.175767 21 O 2.343257 3.934063 3.499511 4.556096 3.303002 22 O 3.303202 4.556225 2.940627 3.934038 2.343251 23 H 4.255899 4.994549 3.347617 4.289060 3.375258 11 12 13 14 15 11 C 0.000000 12 C 2.288079 0.000000 13 C 2.288079 1.350105 0.000000 14 H 1.096851 3.019143 3.019143 0.000000 15 H 3.253125 2.247629 1.069203 3.953260 0.000000 16 H 1.098106 2.972921 2.972919 1.862666 3.832173 17 C 3.861897 2.438509 3.115790 3.935107 3.718003 18 H 4.200144 2.757090 3.773414 4.300796 4.478245 19 C 3.862017 3.115914 2.438590 3.935233 2.399384 20 H 4.200324 3.773562 2.757222 4.300989 2.413062 21 O 1.456055 2.264630 1.405778 2.083376 2.066500 22 O 1.456055 1.405781 2.264632 2.083376 3.321155 23 H 3.253124 1.069203 2.247629 3.953264 2.895064 16 17 18 19 20 16 H 0.000000 17 C 4.845458 0.000000 18 H 5.070384 1.089106 0.000000 19 C 4.845565 2.786458 3.858079 0.000000 20 H 5.070548 3.858075 4.916136 1.089105 0.000000 21 O 2.080728 3.907355 4.542836 2.960094 3.026557 22 O 2.080728 2.960022 3.026406 3.907502 4.543018 23 H 3.832167 2.399395 2.413021 3.718137 4.478384 21 22 23 21 O 0.000000 22 O 2.334882 0.000000 23 H 3.321152 2.066501 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8498110 1.0586946 0.9913869 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6800192759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000054 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289102618261E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.84D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001005817 -0.000941841 0.000294268 2 6 -0.001005749 0.000941570 0.000294819 3 1 0.000353503 0.000136465 -0.000412296 4 1 0.000353586 -0.000136433 -0.000412408 5 6 -0.002267232 -0.000167846 0.000964821 6 1 0.000091557 0.000069362 -0.000984057 7 1 0.000787588 0.000089142 0.000871247 8 6 -0.002268422 0.000168405 0.000966116 9 1 0.000787480 -0.000089636 0.000871399 10 1 0.000091411 -0.000068939 -0.000983990 11 6 0.002433623 -0.000000381 0.001081120 12 6 0.014499880 -0.000604573 -0.012090813 13 6 0.014498876 0.000605972 -0.012089661 14 1 0.000123301 0.000000004 0.000072299 15 1 0.000221873 -0.000074037 0.000015920 16 1 0.000230488 -0.000000028 0.000157539 17 6 -0.015696362 0.004412542 0.009004250 18 1 -0.001807811 0.000486510 0.001093763 19 6 -0.015694641 -0.004412732 0.009001041 20 1 -0.001807852 -0.000486609 0.001093605 21 8 0.003429692 -0.000081921 0.000587681 22 8 0.003429336 0.000080987 0.000587222 23 1 0.000221692 0.000074017 0.000016114 ------------------------------------------------------------------- Cartesian Forces: Max 0.015696362 RMS 0.004615272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 8 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.06165 # 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 -2.042654 -0.727451 -0.673391 2 6 0 -2.042557 0.727817 -0.673177 3 1 0 -2.583321 -1.228411 -1.471333 4 1 0 -2.583166 1.229086 -1.470964 5 6 0 -0.731564 -0.771233 1.454186 6 1 0 0.280068 -1.160107 1.686952 7 1 0 -1.386719 -1.130620 2.279261 8 6 0 -0.731450 0.770791 1.454406 9 1 0 -1.386553 1.130038 2.279585 10 1 0 0.280236 1.159451 1.687288 11 6 0 2.357689 -0.000123 0.386698 12 6 0 0.736855 0.674576 -1.080062 13 6 0 0.736792 -0.674288 -1.080237 14 1 0 2.208449 -0.000256 1.473270 15 1 0 0.288368 -1.448342 -1.665335 16 1 0 3.400269 -0.000129 0.041768 17 6 0 -1.256329 1.397345 0.195123 18 1 0 -1.058780 2.463782 0.096420 19 6 0 -1.256528 -1.397344 0.194719 20 1 0 -1.059121 -2.463778 0.095697 21 8 0 1.690937 -1.167488 -0.173117 22 8 0 1.691051 1.167450 -0.172816 23 1 0 0.288520 1.448823 -1.664973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455268 0.000000 3 H 1.086275 2.180896 0.000000 4 H 2.180898 1.086275 2.457498 0.000000 5 C 2.499491 2.914022 3.492374 3.998276 0.000000 6 H 3.339677 3.811699 4.263617 4.886592 1.108513 7 H 3.051385 3.549761 3.938068 4.589541 1.113165 8 C 2.914018 2.499491 3.998272 3.492373 1.542024 9 H 3.549760 3.051380 4.589545 3.938059 2.173735 10 H 3.811695 3.339681 4.886587 4.263622 2.192172 11 C 4.584300 4.584255 5.419829 5.419770 3.358218 12 C 3.139543 2.809541 3.846820 3.388632 3.266349 13 C 2.809567 3.139487 3.388681 3.846768 2.930660 14 H 4.817555 4.817507 5.756745 5.756681 3.039482 15 H 2.633876 3.339650 2.886626 3.930917 3.351142 16 H 5.537676 5.537636 6.292972 6.292918 4.434137 17 C 2.426393 1.349210 3.381210 2.136505 2.561904 18 H 3.427038 2.138615 4.291197 2.510960 3.523624 19 C 1.349209 2.426395 2.136503 3.381213 1.501286 20 H 2.138613 3.427038 2.510956 4.291199 2.194879 21 O 3.792573 4.216778 4.467478 5.069115 2.945105 22 O 4.216844 3.792554 5.069177 4.467428 3.503526 23 H 3.339727 2.633900 3.930973 2.886608 3.962117 6 7 8 9 10 6 H 0.000000 7 H 1.769146 0.000000 8 C 2.192171 2.173736 0.000000 9 H 2.893717 2.260658 1.113166 0.000000 10 H 2.319558 2.893717 1.108512 1.769142 0.000000 11 C 2.711592 4.345160 3.358138 4.345070 2.711450 12 C 3.351281 4.365015 2.930650 4.000442 2.846372 13 C 2.846393 4.000471 3.266253 4.364927 3.351155 14 H 2.260435 3.853904 3.039388 3.853797 2.260251 15 H 3.364666 4.297291 3.961990 5.001579 4.247439 16 H 3.713198 5.403669 4.434069 5.403588 3.713082 17 C 3.335660 3.278909 1.501286 2.105562 2.155036 18 H 4.177904 4.218065 2.194878 2.579248 2.454609 19 C 2.155033 2.105566 2.561899 3.278907 3.335657 20 H 2.454604 2.579260 3.523619 4.218067 4.177898 21 O 2.334623 3.935415 3.503387 4.556898 3.296336 22 O 3.296533 4.557025 2.945115 3.935392 2.334620 23 H 4.247586 5.001693 3.351208 4.297328 3.364738 11 12 13 14 15 11 C 0.000000 12 C 2.287729 0.000000 13 C 2.287729 1.348864 0.000000 14 H 1.096774 3.023325 3.023325 0.000000 15 H 3.254268 2.247324 1.068916 3.954049 0.000000 16 H 1.098158 2.967744 2.967743 1.862695 3.833464 17 C 3.879528 2.474121 3.144954 3.948625 3.734344 18 H 4.222245 2.794579 3.802116 4.317637 4.497033 19 C 3.879646 3.145075 2.474197 3.948749 2.418493 20 H 4.222424 3.802263 2.794709 4.317831 2.438867 21 O 1.456259 2.264072 1.405883 2.083468 2.067074 22 O 1.456259 1.405884 2.264073 2.083468 3.322274 23 H 3.254267 1.068917 2.247324 3.954052 2.897165 16 17 18 19 20 16 H 0.000000 17 C 4.864191 0.000000 18 H 5.094798 1.089062 0.000000 19 C 4.864295 2.794689 3.867437 0.000000 20 H 5.094962 3.867434 4.927561 1.089062 0.000000 21 O 2.081037 3.924327 4.562863 2.979210 3.052123 22 O 2.081037 2.979140 3.051972 3.924472 4.563043 23 H 3.833459 2.418505 2.438824 3.734474 4.497170 21 22 23 21 O 0.000000 22 O 2.334938 0.000000 23 H 3.322271 2.067074 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8426241 1.0523821 0.9865870 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2222961804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000059 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318031827143E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=8.27D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001020505 -0.000693291 0.000188690 2 6 -0.001020495 0.000693092 0.000189143 3 1 0.000277353 0.000107786 -0.000334748 4 1 0.000277424 -0.000107762 -0.000334835 5 6 -0.002390074 -0.000145772 0.001107920 6 1 0.000061161 0.000078181 -0.000947122 7 1 0.000758480 0.000057641 0.000819815 8 6 -0.002391250 0.000146191 0.001109092 9 1 0.000758367 -0.000058118 0.000819952 10 1 0.000061014 -0.000077773 -0.000947056 11 6 0.002398203 -0.000000341 0.000998892 12 6 0.013362590 -0.000413340 -0.010982915 13 6 0.013361834 0.000414627 -0.010981999 14 1 0.000106702 0.000000002 0.000064619 15 1 0.000358016 -0.000047682 -0.000129243 16 1 0.000234001 -0.000000035 0.000170103 17 6 -0.014493617 0.003709392 0.008300219 18 1 -0.001824749 0.000444863 0.001094369 19 6 -0.014492094 -0.003709592 0.008297497 20 1 -0.001824755 -0.000444943 0.001094207 21 8 0.003542367 0.000031202 0.000266469 22 8 0.003542134 -0.000032001 0.000266052 23 1 0.000357894 0.000047673 -0.000129120 ------------------------------------------------------------------- Cartesian Forces: Max 0.014493617 RMS 0.004252214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 9 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.31936 # 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 -2.043770 -0.728127 -0.673235 2 6 0 -2.043673 0.728492 -0.673020 3 1 0 -2.580200 -1.227218 -1.475383 4 1 0 -2.580044 1.227893 -1.475015 5 6 0 -0.734214 -0.771353 1.455429 6 1 0 0.281075 -1.159168 1.675073 7 1 0 -1.377446 -1.130196 2.289932 8 6 0 -0.734102 0.770911 1.455651 9 1 0 -1.377281 1.129608 2.290257 10 1 0 0.281241 1.158518 1.675410 11 6 0 2.360285 -0.000124 0.387743 12 6 0 0.750874 0.674110 -1.091485 13 6 0 0.750810 -0.673821 -1.091660 14 1 0 2.209707 -0.000256 1.474060 15 1 0 0.293418 -1.449072 -1.667740 16 1 0 3.403334 -0.000130 0.044057 17 6 0 -1.271569 1.401051 0.203826 18 1 0 -1.082283 2.469440 0.110470 19 6 0 -1.271767 -1.401051 0.203420 20 1 0 -1.082624 -2.469437 0.109746 21 8 0 1.693889 -1.167436 -0.173018 22 8 0 1.694002 1.167399 -0.172717 23 1 0 0.293568 1.449553 -1.667377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456619 0.000000 3 H 1.086412 2.180929 0.000000 4 H 2.180930 1.086412 2.455112 0.000000 5 C 2.499603 2.914535 3.493585 3.998947 0.000000 6 H 3.332454 3.805425 4.256395 4.879254 1.108809 7 H 3.063659 3.560572 3.953939 4.602354 1.113064 8 C 2.914532 2.499603 3.998944 3.493585 1.542264 9 H 3.560572 3.063656 4.602357 3.953932 2.173505 10 H 3.805422 3.332457 4.879250 4.256400 2.191790 11 C 4.588176 4.588131 5.420829 5.420770 3.363135 12 C 3.154558 2.826228 3.854670 3.398351 3.283538 13 C 2.826253 3.154501 3.398400 3.854616 2.949995 14 H 4.820035 4.819987 5.757418 5.757353 3.043289 15 H 2.640312 3.345631 2.888581 3.931929 3.357011 16 H 5.542150 5.542110 6.294213 6.294159 4.439151 17 C 2.428771 1.348088 3.382316 2.135556 2.564098 18 H 3.429735 2.137528 4.292315 2.509679 3.526018 19 C 1.348087 2.428774 2.135555 3.382319 1.501003 20 H 2.137526 3.429736 2.509676 4.292317 2.194480 21 O 3.796486 4.220654 4.468508 5.069448 2.950324 22 O 4.220720 3.796467 5.069510 4.468457 3.507970 23 H 3.345707 2.640335 3.931985 2.888561 3.967453 6 7 8 9 10 6 H 0.000000 7 H 1.769063 0.000000 8 C 2.191788 2.173505 0.000000 9 H 2.892593 2.259804 1.113064 0.000000 10 H 2.317686 2.892593 1.108808 1.769059 0.000000 11 C 2.706237 4.343504 3.363057 4.343415 2.706097 12 C 3.351934 4.383977 2.949987 4.021531 2.847967 13 C 2.847985 4.021556 3.283444 4.383890 3.351810 14 H 2.259005 3.848386 3.043197 3.848279 2.258823 15 H 3.355383 4.307742 3.967328 5.010646 4.239850 16 H 3.708380 5.401561 4.439085 5.401482 3.708266 17 C 3.336165 3.281808 1.501004 2.106668 2.153044 18 H 4.180134 4.218360 2.194480 2.575587 2.454944 19 C 2.153042 2.106671 2.564095 3.281807 3.336163 20 H 2.454939 2.575597 3.526014 4.218362 4.180130 21 O 2.326274 3.937081 3.507833 4.558094 3.289730 22 O 3.289924 4.558221 2.950334 3.937061 2.326273 23 H 4.239994 5.010758 3.357077 4.307781 3.355455 11 12 13 14 15 11 C 0.000000 12 C 2.287556 0.000000 13 C 2.287555 1.347930 0.000000 14 H 1.096704 3.027373 3.027373 0.000000 15 H 3.255212 2.247051 1.068687 3.955015 0.000000 16 H 1.098212 2.963039 2.963038 1.862701 3.834223 17 C 3.897112 2.509293 3.173861 3.961873 3.751686 18 H 4.245809 2.833438 3.832158 4.335432 4.517668 19 C 3.897227 3.173980 2.509365 3.961996 2.439949 20 H 4.245988 3.832304 2.833565 4.335625 2.468621 21 O 1.456419 2.263659 1.406043 2.083565 2.067567 22 O 1.456419 1.406044 2.263660 2.083565 3.323049 23 H 3.255211 1.068687 2.247051 3.955018 2.898625 16 17 18 19 20 16 H 0.000000 17 C 4.882986 0.000000 18 H 5.120932 1.089036 0.000000 19 C 4.883088 2.802103 3.876241 0.000000 20 H 5.121095 3.876239 4.938876 1.089035 0.000000 21 O 2.081329 3.941203 4.584143 2.998566 3.079640 22 O 2.081329 2.998498 3.079491 3.941345 4.584322 23 H 3.834219 2.439961 2.468578 3.751813 4.517804 21 22 23 21 O 0.000000 22 O 2.334835 0.000000 23 H 3.323047 2.067568 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8356295 1.0458900 0.9817030 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7565372536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000070 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344774868424E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001016334 -0.000510598 0.000108985 2 6 -0.001016359 0.000510463 0.000109362 3 1 0.000212794 0.000082842 -0.000269310 4 1 0.000212853 -0.000082824 -0.000269378 5 6 -0.002459138 -0.000120168 0.001201972 6 1 0.000028166 0.000081923 -0.000892965 7 1 0.000712233 0.000032399 0.000755348 8 6 -0.002460284 0.000120475 0.001203019 9 1 0.000712111 -0.000032848 0.000755467 10 1 0.000028018 -0.000081535 -0.000892897 11 6 0.002336829 -0.000000306 0.000906916 12 6 0.012229165 -0.000284593 -0.009866880 13 6 0.012228609 0.000285746 -0.009866183 14 1 0.000086409 0.000000002 0.000055708 15 1 0.000450001 -0.000029777 -0.000230499 16 1 0.000234557 -0.000000039 0.000181007 17 6 -0.013309884 0.003056343 0.007600441 18 1 -0.001794040 0.000391846 0.001069677 19 6 -0.013308545 -0.003056550 0.007598170 20 1 -0.001794019 -0.000391916 0.001069520 21 8 0.003618542 0.000114082 -0.000048337 22 8 0.003618397 -0.000114746 -0.000048722 23 1 0.000449917 0.000029780 -0.000230421 ------------------------------------------------------------------- Cartesian Forces: Max 0.013309884 RMS 0.003893877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 10 Step number 1 out of a maximum of 20 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.57708 # 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 -2.044983 -0.728662 -0.673154 2 6 0 -2.044886 0.729027 -0.672939 3 1 0 -2.577622 -1.226235 -1.478930 4 1 0 -2.577466 1.226910 -1.478563 5 6 0 -0.737161 -0.771450 1.456870 6 1 0 0.281732 -1.158137 1.662993 7 1 0 -1.368104 -1.130049 2.300614 8 6 0 -0.737050 0.771009 1.457092 9 1 0 -1.367942 1.129454 2.300941 10 1 0 0.281895 1.157492 1.663331 11 6 0 2.363028 -0.000124 0.388769 12 6 0 0.764794 0.673754 -1.102611 13 6 0 0.764729 -0.673463 -1.102784 14 1 0 2.210773 -0.000256 1.474790 15 1 0 0.300011 -1.449566 -1.671474 16 1 0 3.406663 -0.000131 0.046693 17 6 0 -1.286764 1.404345 0.212484 18 1 0 -1.107159 2.474910 0.125273 19 6 0 -1.286961 -1.404345 0.212075 20 1 0 -1.107500 -2.474908 0.124546 21 8 0 1.697159 -1.167320 -0.173184 22 8 0 1.697272 1.167281 -0.172883 23 1 0 0.300160 1.450047 -1.671110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457689 0.000000 3 H 1.086535 2.180935 0.000000 4 H 2.180936 1.086535 2.453145 0.000000 5 C 2.499846 2.915076 3.494717 3.999617 0.000000 6 H 3.325001 3.798831 4.248791 4.871635 1.109123 7 H 3.076129 3.571584 3.969526 4.615191 1.112918 8 C 2.915073 2.499846 3.999615 3.494717 1.542459 9 H 3.571585 3.076127 4.615194 3.969520 2.173425 10 H 3.798829 3.325004 4.871632 4.248795 2.191328 11 C 4.592277 4.592232 5.422331 5.422270 3.368524 12 C 3.169550 2.842881 3.863071 3.408522 3.300822 13 C 2.842905 3.169493 3.408571 3.863016 2.969361 14 H 4.822416 4.822367 5.758143 5.758078 3.047191 15 H 2.648649 3.352892 2.892702 3.934541 3.364833 16 H 5.547016 5.546975 6.296232 6.296176 4.444638 17 C 2.430837 1.347137 3.383363 2.134721 2.566057 18 H 3.432182 2.136488 4.293507 2.508305 3.528301 19 C 1.347136 2.430839 2.134720 3.383366 1.500783 20 H 2.136486 3.432182 2.508302 4.293508 2.194084 21 O 3.800791 4.224783 4.470145 5.070381 2.956299 22 O 4.224848 3.800772 5.070444 4.470094 3.513010 23 H 3.352966 2.648671 3.934597 2.892680 3.974335 6 7 8 9 10 6 H 0.000000 7 H 1.768985 0.000000 8 C 2.191327 2.173425 0.000000 9 H 2.891621 2.259503 1.112918 0.000000 10 H 2.315629 2.891621 1.109123 1.768981 0.000000 11 C 2.701191 4.342030 3.368448 4.341944 2.701054 12 C 3.352273 4.402828 2.969356 4.042324 2.849145 13 C 2.849161 4.042347 3.300728 4.402742 3.352151 14 H 2.257722 3.842756 3.047100 3.842651 2.257542 15 H 3.347228 4.319975 3.974213 5.021303 4.232966 16 H 3.703863 5.399563 4.444574 5.399486 3.703752 17 C 3.336236 3.284822 1.500784 2.108034 2.150950 18 H 4.182419 4.218522 2.194084 2.571340 2.455745 19 C 2.150948 2.108036 2.566054 3.284822 3.336235 20 H 2.455742 2.571348 3.528298 4.218524 4.182416 21 O 2.318419 3.939150 3.512875 4.559748 3.283368 22 O 3.283560 4.559874 2.956311 3.939133 2.318420 23 H 4.233108 5.021413 3.364899 4.320015 3.347300 11 12 13 14 15 11 C 0.000000 12 C 2.287505 0.000000 13 C 2.287505 1.347217 0.000000 14 H 1.096642 3.031195 3.031195 0.000000 15 H 3.255998 2.246801 1.068506 3.956070 0.000000 16 H 1.098268 2.958800 2.958799 1.862691 3.834612 17 C 3.914664 2.544038 3.202475 3.974807 3.769876 18 H 4.270529 2.873338 3.863204 4.353885 4.539817 19 C 3.914777 3.202592 2.544106 3.974929 2.463389 20 H 4.270706 3.863349 2.873462 4.354078 2.501620 21 O 1.456543 2.263336 1.406227 2.083664 2.067984 22 O 1.456544 1.406229 2.263337 2.083664 3.323553 23 H 3.255997 1.068506 2.246801 3.956072 2.899613 16 17 18 19 20 16 H 0.000000 17 C 4.901867 0.000000 18 H 5.148456 1.089024 0.000000 19 C 4.901967 2.808691 3.884390 0.000000 20 H 5.148617 3.884388 4.949818 1.089023 0.000000 21 O 2.081606 3.958030 4.606421 3.018208 3.108785 22 O 2.081606 3.018142 3.108637 3.958169 4.606599 23 H 3.834608 2.463401 2.501576 3.769999 4.539951 21 22 23 21 O 0.000000 22 O 2.334601 0.000000 23 H 3.323551 2.067984 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8288674 1.0392332 0.9767340 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2848783291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000084 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369346475192E-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=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001004141 -0.000377327 0.000054033 2 6 -0.001004191 0.000377245 0.000054346 3 1 0.000160338 0.000062074 -0.000215902 4 1 0.000160385 -0.000062058 -0.000215954 5 6 -0.002488056 -0.000095059 0.001255484 6 1 -0.000005206 0.000081471 -0.000827183 7 1 0.000654110 0.000014022 0.000684641 8 6 -0.002489163 0.000095276 0.001256408 9 1 0.000653979 -0.000014438 0.000684742 10 1 -0.000005349 -0.000081106 -0.000827110 11 6 0.002257271 -0.000000272 0.000810921 12 6 0.011128217 -0.000197470 -0.008785390 13 6 0.011127822 0.000198482 -0.008784883 14 1 0.000064226 0.000000001 0.000046141 15 1 0.000505624 -0.000018104 -0.000294983 16 1 0.000232726 -0.000000042 0.000190219 17 6 -0.012170756 0.002473193 0.006923620 18 1 -0.001726660 0.000333138 0.001025123 19 6 -0.012169583 -0.002473405 0.006921748 20 1 -0.001726619 -0.000333199 0.001024976 21 8 0.003669770 0.000165840 -0.000342854 22 8 0.003669689 -0.000166381 -0.000343210 23 1 0.000505565 0.000018117 -0.000294932 ------------------------------------------------------------------- Cartesian Forces: Max 0.012170756 RMS 0.003550155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 11 Step number 1 out of a maximum of 20 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.83480 # 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 -2.046299 -0.729087 -0.673130 2 6 0 -2.046202 0.729452 -0.672914 3 1 0 -2.575520 -1.225441 -1.482049 4 1 0 -2.575363 1.226117 -1.481683 5 6 0 -0.740406 -0.771525 1.458494 6 1 0 0.281967 -1.157051 1.650850 7 1 0 -1.358850 -1.130126 2.311210 8 6 0 -0.740296 0.771083 1.458717 9 1 0 -1.358689 1.129525 2.311538 10 1 0 0.282129 1.156411 1.651189 11 6 0 2.365917 -0.000124 0.389768 12 6 0 0.778612 0.673478 -1.113412 13 6 0 0.778547 -0.673187 -1.113585 14 1 0 2.211590 -0.000256 1.475442 15 1 0 0.307904 -1.449888 -1.676289 16 1 0 3.410266 -0.000131 0.049706 17 6 0 -1.301932 1.407235 0.221097 18 1 0 -1.133110 2.480084 0.140661 19 6 0 -1.302128 -1.407235 0.220686 20 1 0 -1.133451 -2.480082 0.139932 21 8 0 1.700778 -1.167154 -0.173642 22 8 0 1.700891 1.167116 -0.173341 23 1 0 0.308053 1.450369 -1.675924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458539 0.000000 3 H 1.086643 2.180937 0.000000 4 H 2.180937 1.086643 2.451558 0.000000 5 C 2.500196 2.915637 3.495780 4.000285 0.000000 6 H 3.317357 3.791985 4.240869 4.863804 1.109450 7 H 3.088641 3.582664 3.984744 4.627939 1.112741 8 C 2.915635 2.500196 4.000283 3.495780 1.542608 9 H 3.582665 3.088639 4.627942 3.984740 2.173464 10 H 3.791984 3.317360 4.863801 4.240873 2.190810 11 C 4.596606 4.596561 5.424288 5.424227 3.374385 12 C 3.184519 2.859501 3.871950 3.419091 3.318154 13 C 2.859525 3.184462 3.419140 3.871894 2.988725 14 H 4.824642 4.824594 5.758841 5.758775 3.051134 15 H 2.658600 3.361265 2.898662 3.938541 3.374314 16 H 5.552294 5.552254 6.298992 6.298936 4.450597 17 C 2.432611 1.346323 3.384334 2.133984 2.567773 18 H 3.434377 2.135498 4.294723 2.506895 3.530419 19 C 1.346322 2.432612 2.133984 3.384336 1.500609 20 H 2.135497 3.434377 2.506893 4.294724 2.193686 21 O 3.805519 4.229214 4.472365 5.071893 2.963067 22 O 4.229279 3.805500 5.071956 4.472313 3.518685 23 H 3.361338 2.658621 3.938596 2.898639 3.982544 6 7 8 9 10 6 H 0.000000 7 H 1.768921 0.000000 8 C 2.190808 2.173464 0.000000 9 H 2.890794 2.259650 1.112741 0.000000 10 H 2.313462 2.890794 1.109449 1.768917 0.000000 11 C 2.696600 4.340821 3.374311 4.340737 2.696466 12 C 3.352408 4.421511 2.988722 4.062796 2.850042 13 C 2.850055 4.062816 3.318063 4.421426 3.352288 14 H 2.256631 3.837076 3.051045 3.836971 2.256454 15 H 3.340102 4.333643 3.982424 5.033256 4.226768 16 H 3.699781 5.397755 4.450534 5.397679 3.699673 17 C 3.335940 3.287858 1.500609 2.109570 2.148797 18 H 4.184718 4.218513 2.193686 2.566632 2.456971 19 C 2.148795 2.109573 2.567771 3.287858 3.335939 20 H 2.456968 2.566639 3.530417 4.218515 4.184716 21 O 2.311254 3.941723 3.518551 4.561928 3.277427 22 O 3.277616 4.562053 2.963081 3.941708 2.311258 23 H 4.226907 5.033364 3.374380 4.333684 3.340174 11 12 13 14 15 11 C 0.000000 12 C 2.287537 0.000000 13 C 2.287537 1.346665 0.000000 14 H 1.096588 3.034717 3.034717 0.000000 15 H 3.256658 2.246571 1.068366 3.957127 0.000000 16 H 1.098321 2.955029 2.955029 1.862673 3.834776 17 C 3.932204 2.578367 3.230778 3.987386 3.788773 18 H 4.296124 2.913967 3.894956 4.372727 4.563168 19 C 3.932315 3.230892 2.578432 3.987507 2.488481 20 H 4.296299 3.895100 2.914089 4.372919 2.537216 21 O 1.456640 2.263070 1.406416 2.083760 2.068329 22 O 1.456640 1.406417 2.263071 2.083760 3.323849 23 H 3.256658 1.068366 2.246571 3.957130 2.900257 16 17 18 19 20 16 H 0.000000 17 C 4.920861 0.000000 18 H 5.177066 1.089025 0.000000 19 C 4.920959 2.814470 3.891814 0.000000 20 H 5.177226 3.891813 4.960166 1.089024 0.000000 21 O 2.081869 3.974867 4.629477 3.038186 3.139261 22 O 2.081869 3.038122 3.139115 3.975004 4.629653 23 H 3.834772 2.488494 2.537172 3.788894 4.563301 21 22 23 21 O 0.000000 22 O 2.334270 0.000000 23 H 3.323848 2.068329 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8223622 1.0324205 0.9716728 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8085465538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000100 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391808754567E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=6.84D-07 Max=7.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.21D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000990519 -0.000280528 0.000022776 2 6 -0.000990587 0.000280491 0.000023036 3 1 0.000119031 0.000045430 -0.000173187 4 1 0.000119068 -0.000045417 -0.000173226 5 6 -0.002488657 -0.000072964 0.001276757 6 1 -0.000037197 0.000077988 -0.000754527 7 1 0.000588630 0.000001800 0.000612506 8 6 -0.002489716 0.000073111 0.001277570 9 1 0.000588490 -0.000002180 0.000612590 10 1 -0.000037335 -0.000077647 -0.000754449 11 6 0.002165886 -0.000000244 0.000715402 12 6 0.010076705 -0.000137990 -0.007763797 13 6 0.010076434 0.000138864 -0.007763445 14 1 0.000041688 0.000000002 0.000036381 15 1 0.000532754 -0.000010686 -0.000330557 16 1 0.000228970 -0.000000043 0.000197721 17 6 -0.011088400 0.001967534 0.006278062 18 1 -0.001632733 0.000273417 0.000965794 19 6 -0.011087371 -0.001967743 0.006276536 20 1 -0.001632678 -0.000273472 0.000965662 21 8 0.003702430 0.000189893 -0.000608380 22 8 0.003702394 -0.000190323 -0.000608702 23 1 0.000532711 0.000010707 -0.000330521 ------------------------------------------------------------------- Cartesian Forces: Max 0.011088400 RMS 0.003226315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 12 Step number 1 out of a maximum of 20 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.09252 # 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 -2.047732 -0.729425 -0.673139 2 6 0 -2.047636 0.729790 -0.672923 3 1 0 -2.573826 -1.224814 -1.484811 4 1 0 -2.573668 1.225490 -1.484445 5 6 0 -0.743961 -0.771577 1.460291 6 1 0 0.281720 -1.155942 1.638769 7 1 0 -1.349828 -1.130375 2.321649 8 6 0 -0.743853 0.771135 1.460516 9 1 0 -1.349669 1.129768 2.321978 10 1 0 0.281880 1.155308 1.639110 11 6 0 2.368956 -0.000125 0.390731 12 6 0 0.792328 0.673263 -1.123868 13 6 0 0.792262 -0.672970 -1.124041 14 1 0 2.212108 -0.000256 1.475998 15 1 0 0.316884 -1.450086 -1.681968 16 1 0 3.414155 -0.000132 0.053129 17 6 0 -1.317085 1.409738 0.229665 18 1 0 -1.159861 2.484877 0.156471 19 6 0 -1.317279 -1.409738 0.229252 20 1 0 -1.160201 -2.484876 0.155740 21 8 0 1.704781 -1.166958 -0.174413 22 8 0 1.704894 1.166919 -0.174113 23 1 0 0.317032 1.450568 -1.681602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459215 0.000000 3 H 1.086737 2.180944 0.000000 4 H 2.180944 1.086736 2.450304 0.000000 5 C 2.500624 2.916209 3.496778 4.000947 0.000000 6 H 3.309560 3.784945 4.232687 4.855814 1.109781 7 H 3.101062 3.593691 3.999528 4.640500 1.112541 8 C 2.916207 2.500624 4.000945 3.496778 1.542712 9 H 3.593691 3.101060 4.640502 3.999524 2.173591 10 H 3.784944 3.309563 4.855813 4.232691 2.190253 11 C 4.601177 4.601132 5.426658 5.426596 3.380732 12 C 3.199473 2.876098 3.881232 3.430000 3.335509 13 C 2.876120 3.199416 3.430049 3.881176 3.008068 14 H 4.826668 4.826619 5.759436 5.759369 3.055082 15 H 2.669925 3.370607 2.906170 3.943731 3.385197 16 H 5.558016 5.557976 6.302461 6.302405 4.457035 17 C 2.434115 1.345622 3.385216 2.133336 2.569250 18 H 3.436321 2.134565 4.295918 2.505496 3.532337 19 C 1.345622 2.434116 2.133335 3.385218 1.500467 20 H 2.134564 3.436321 2.505494 4.295918 2.193286 21 O 3.810711 4.234005 4.475149 5.073964 2.970677 22 O 4.234070 3.810692 5.074028 4.475097 3.525044 23 H 3.370679 2.669946 3.943787 2.906145 3.991883 6 7 8 9 10 6 H 0.000000 7 H 1.768877 0.000000 8 C 2.190251 2.173591 0.000000 9 H 2.890100 2.260144 1.112542 0.000000 10 H 2.311249 2.890099 1.109780 1.768873 0.000000 11 C 2.692595 4.339961 3.380660 4.339879 2.692464 12 C 3.352443 4.439992 3.008067 4.082941 2.850785 13 C 2.850795 4.082958 3.335419 4.439908 3.352326 14 H 2.255771 3.831407 3.054995 3.831305 2.255597 15 H 3.333924 4.348458 3.991765 5.046249 4.221239 16 H 3.696254 5.396217 4.456974 5.396144 3.696150 17 C 3.335336 3.290842 1.500467 2.111213 2.146616 18 H 4.186995 4.218309 2.193286 2.561595 2.458574 19 C 2.146614 2.111215 2.569248 3.290842 3.335336 20 H 2.458573 2.561600 3.532336 4.218310 4.186994 21 O 2.304963 3.944908 3.524912 4.564711 3.272069 22 O 3.272254 4.564834 2.970693 3.944896 2.304969 23 H 4.221375 5.046356 3.385264 4.348501 3.333998 11 12 13 14 15 11 C 0.000000 12 C 2.287623 0.000000 13 C 2.287622 1.346233 0.000000 14 H 1.096543 3.037879 3.037879 0.000000 15 H 3.257217 2.246360 1.068259 3.958109 0.000000 16 H 1.098370 2.951738 2.951738 1.862652 3.834842 17 C 3.949753 2.612292 3.258763 3.999580 3.808253 18 H 4.322344 2.955039 3.927148 4.391721 4.587436 19 C 3.949862 3.258875 2.612354 3.999699 2.514931 20 H 4.322517 3.927290 2.955157 4.391911 2.574828 21 O 1.456715 2.262841 1.406594 2.083851 2.068607 22 O 1.456715 1.406595 2.262841 2.083851 3.323990 23 H 3.257217 1.068259 2.246360 3.958111 2.900654 16 17 18 19 20 16 H 0.000000 17 C 4.939993 0.000000 18 H 5.206493 1.089036 0.000000 19 C 4.940088 2.819476 3.898474 0.000000 20 H 5.206650 3.898474 4.969753 1.089036 0.000000 21 O 2.082119 3.991781 4.653123 3.058551 3.170808 22 O 2.082119 3.058489 3.170665 3.991916 4.653298 23 H 3.834839 2.514945 2.574786 3.808371 4.587566 21 22 23 21 O 0.000000 22 O 2.333878 0.000000 23 H 3.323990 2.068608 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8161277 1.0254562 0.9665085 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3280993218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000119 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412253615384E-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 -0.000979273 -0.000210475 0.000013413 2 6 -0.000979355 0.000210471 0.000013626 3 1 0.000087062 0.000032543 -0.000139247 4 1 0.000087090 -0.000032531 -0.000139276 5 6 -0.002470041 -0.000055055 0.001273051 6 1 -0.000066533 0.000072657 -0.000678787 7 1 0.000519461 -0.000005587 0.000542155 8 6 -0.002471047 0.000055148 0.001273764 9 1 0.000519314 0.000005245 0.000542224 10 1 -0.000066664 -0.000072340 -0.000678704 11 6 0.002067749 -0.000000218 0.000623699 12 6 0.009084620 -0.000096995 -0.006816090 13 6 0.009084446 0.000097740 -0.006815860 14 1 0.000020017 0.000000003 0.000026776 15 1 0.000538400 -0.000006019 -0.000344447 16 1 0.000223657 -0.000000043 0.000203483 17 6 -0.010067265 0.001539453 0.005666707 18 1 -0.001520995 0.000216233 0.000896246 19 6 -0.010066360 -0.001539656 0.005665474 20 1 -0.001520932 -0.000216283 0.000896130 21 8 0.003719143 0.000191919 -0.000839817 22 8 0.003719137 -0.000192252 -0.000840101 23 1 0.000538368 0.000006044 -0.000344421 ------------------------------------------------------------------- Cartesian Forces: Max 0.010067265 RMS 0.002924806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 13 Step number 1 out of a maximum of 20 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.35024 # 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 -2.049304 -0.729694 -0.673155 2 6 0 -2.049208 0.730060 -0.672938 3 1 0 -2.572483 -1.224329 -1.487274 4 1 0 -2.572324 1.225005 -1.486909 5 6 0 -0.747845 -0.771608 1.462253 6 1 0 0.280936 -1.154832 1.626865 7 1 0 -1.341177 -1.130752 2.331877 8 6 0 -0.747739 0.771167 1.462478 9 1 0 -1.341021 1.130139 2.332207 10 1 0 0.281093 1.154203 1.627207 11 6 0 2.372150 -0.000125 0.391653 12 6 0 0.805936 0.673092 -1.133966 13 6 0 0.805870 -0.672798 -1.134138 14 1 0 2.212287 -0.000256 1.476445 15 1 0 0.326769 -1.450196 -1.688323 16 1 0 3.418341 -0.000133 0.056994 17 6 0 -1.332228 1.411877 0.238180 18 1 0 -1.187158 2.489230 0.172544 19 6 0 -1.332420 -1.411877 0.237765 20 1 0 -1.187496 -2.489230 0.171811 21 8 0 1.709206 -1.166749 -0.175519 22 8 0 1.709319 1.166709 -0.175219 23 1 0 0.326917 1.450678 -1.687957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459754 0.000000 3 H 1.086816 2.180961 0.000000 4 H 2.180962 1.086816 2.449333 0.000000 5 C 2.501103 2.916778 3.497709 4.001592 0.000000 6 H 3.301643 3.777761 4.224297 4.847711 1.110112 7 H 3.113279 3.604558 4.013824 4.652788 1.112328 8 C 2.916776 2.501103 4.001591 3.497709 1.542776 9 H 3.604558 3.113277 4.652790 4.013820 2.173780 10 H 3.777761 3.301646 4.847711 4.224301 2.189674 11 C 4.606011 4.605966 5.429404 5.429343 3.387586 12 C 3.214428 2.892686 3.890854 3.441194 3.352871 13 C 2.892708 3.214372 3.441244 3.890797 3.027382 14 H 4.828459 4.828410 5.759861 5.759795 3.059014 15 H 2.682426 3.380796 2.914978 3.949938 3.397264 16 H 5.564217 5.564177 6.306614 6.306557 4.463970 17 C 2.435376 1.345017 3.386001 2.132766 2.570499 18 H 3.438019 2.133694 4.297050 2.504144 3.534036 19 C 1.345017 2.435377 2.132766 3.386002 1.500347 20 H 2.133693 3.438019 2.504142 4.297051 2.192888 21 O 3.816419 4.239219 4.478490 5.076586 2.979183 22 O 4.239284 3.816400 5.076650 4.478437 3.532144 23 H 3.380868 2.682446 3.949993 2.914952 4.002185 6 7 8 9 10 6 H 0.000000 7 H 1.768862 0.000000 8 C 2.189673 2.173780 0.000000 9 H 2.889523 2.260891 1.112328 0.000000 10 H 2.309036 2.889523 1.110111 1.768858 0.000000 11 C 2.689288 4.339537 3.387516 4.339457 2.689161 12 C 3.352479 4.458252 3.027383 4.102764 2.851492 13 C 2.851500 4.102779 3.352783 4.458170 3.352365 14 H 2.255169 3.825819 3.058928 3.825718 2.254998 15 H 3.328634 4.364183 4.002070 5.060070 4.216363 16 H 3.693390 5.395034 4.463911 5.394964 3.693289 17 C 3.334477 3.293723 1.500348 2.112914 2.144433 18 H 4.189216 4.217903 2.192888 2.556354 2.460508 19 C 2.144432 2.112915 2.570498 3.293722 3.334478 20 H 2.460507 2.556358 3.534035 4.217904 4.189217 21 O 2.299714 3.948818 3.532015 4.568180 3.267437 22 O 3.267619 4.568302 2.979201 3.948810 2.299723 23 H 4.216496 5.060176 3.397331 4.364227 3.328709 11 12 13 14 15 11 C 0.000000 12 C 2.287742 0.000000 13 C 2.287741 1.345890 0.000000 14 H 1.096508 3.040636 3.040636 0.000000 15 H 3.257696 2.246166 1.068178 3.958946 0.000000 16 H 1.098413 2.948945 2.948945 1.862634 3.834922 17 C 3.967331 2.645814 3.286425 4.011359 3.828203 18 H 4.348973 2.996289 3.959546 4.410660 4.612361 19 C 3.967438 3.286535 2.645873 4.011477 2.542478 20 H 4.349144 3.959685 2.996404 4.410849 2.613942 21 O 1.456773 2.262638 1.406753 2.083933 2.068828 22 O 1.456774 1.406754 2.262639 2.083933 3.324021 23 H 3.257696 1.068178 2.246166 3.958948 2.900873 16 17 18 19 20 16 H 0.000000 17 C 4.959284 0.000000 18 H 5.236496 1.089056 0.000000 19 C 4.959378 2.823754 3.904356 0.000000 20 H 5.236652 3.904355 4.978460 1.089056 0.000000 21 O 2.082354 4.008837 4.677205 3.079348 3.203198 22 O 2.082354 3.079288 3.203058 4.008970 4.677378 23 H 3.834920 2.542492 2.613901 3.828319 4.612489 21 22 23 21 O 0.000000 22 O 2.333458 0.000000 23 H 3.324021 2.068828 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8101713 1.0183417 0.9612273 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8436217608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000140 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.430791473004E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000972476 -0.000159887 0.000023209 2 6 -0.000972565 0.000159908 0.000023383 3 1 0.000062291 0.000022879 -0.000112094 4 1 0.000062312 -0.000022868 -0.000112115 5 6 -0.002438383 -0.000041503 0.001250337 6 1 -0.000092354 0.000066472 -0.000602812 7 1 0.000449467 -0.000009536 0.000475524 8 6 -0.002439332 0.000041557 0.001250963 9 1 0.000449315 0.000009230 0.000475582 10 1 -0.000092477 -0.000066181 -0.000602726 11 6 0.001966782 -0.000000194 0.000538067 12 6 0.008157703 -0.000068467 -0.005948913 13 6 0.008157596 0.000069095 -0.005948771 14 1 0.000000143 0.000000004 0.000017561 15 1 0.000528368 -0.000003078 -0.000342671 16 1 0.000217052 -0.000000043 0.000207463 17 6 -0.009107807 0.001184624 0.005090103 18 1 -0.001398603 0.000164045 0.000820389 19 6 -0.009107008 -0.001184817 0.005089113 20 1 -0.001398536 -0.000164090 0.000820291 21 8 0.003720080 0.000178327 -0.001034495 22 8 0.003720091 -0.000178578 -0.001034737 23 1 0.000528342 0.000003104 -0.000342650 ------------------------------------------------------------------- Cartesian Forces: Max 0.009107807 RMS 0.002646399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 14 Step number 1 out of a maximum of 20 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.60796 # 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 -2.051039 -0.729909 -0.673146 2 6 0 -2.050943 0.730274 -0.672930 3 1 0 -2.571451 -1.223960 -1.489480 4 1 0 -2.571293 1.224637 -1.489115 5 6 0 -0.752082 -0.771623 1.464373 6 1 0 0.279569 -1.153735 1.615242 7 1 0 -1.333029 -1.131219 2.341851 8 6 0 -0.751977 0.771182 1.464599 9 1 0 -1.332877 1.130600 2.342183 10 1 0 0.279723 1.153112 1.615586 11 6 0 2.375508 -0.000125 0.392530 12 6 0 0.819432 0.672956 -1.143696 13 6 0 0.819367 -0.672661 -1.143868 14 1 0 2.212094 -0.000256 1.476766 15 1 0 0.337401 -1.450240 -1.695192 16 1 0 3.422839 -0.000134 0.061333 17 6 0 -1.347355 1.413680 0.246629 18 1 0 -1.214766 2.493107 0.188728 19 6 0 -1.347546 -1.413681 0.246213 20 1 0 -1.215104 -2.493109 0.187992 21 8 0 1.714093 -1.166540 -0.176975 22 8 0 1.714206 1.166500 -0.176675 23 1 0 0.337548 1.450722 -1.694826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460183 0.000000 3 H 1.086884 2.180989 0.000000 4 H 2.180990 1.086884 2.448597 0.000000 5 C 2.501603 2.917327 3.498565 4.002208 0.000000 6 H 3.293643 3.770478 4.215750 4.839535 1.110439 7 H 3.125188 3.615171 4.027579 4.664725 1.112105 8 C 2.917326 2.501603 4.002207 3.498565 1.542806 9 H 3.615170 3.125185 4.664725 4.027575 2.174011 10 H 3.770479 3.293646 4.839536 4.215753 2.189085 11 C 4.611135 4.611091 5.432508 5.432446 3.394978 12 C 3.229404 2.909289 3.900763 3.452634 3.370235 13 C 2.909310 3.229348 3.452684 3.900706 3.046664 14 H 4.829992 4.829943 5.760067 5.760000 3.062924 15 H 2.695941 3.391732 2.924883 3.957010 3.410329 16 H 5.570940 5.570900 6.311441 6.311383 4.471429 17 C 2.436417 1.344495 3.386684 2.132268 2.571536 18 H 3.439478 2.132891 4.298089 2.502866 3.535507 19 C 1.344495 2.436418 2.132268 3.386685 1.500243 20 H 2.132891 3.439478 2.502865 4.298089 2.192498 21 O 3.822702 4.244923 4.482394 5.079761 2.988645 22 O 4.244988 3.822684 5.079825 4.482341 3.540048 23 H 3.391803 2.695961 3.957066 2.924856 4.013309 6 7 8 9 10 6 H 0.000000 7 H 1.768881 0.000000 8 C 2.189084 2.174011 0.000000 9 H 2.889050 2.261819 1.112105 0.000000 10 H 2.306848 2.889049 1.110438 1.768878 0.000000 11 C 2.686783 4.339640 3.394910 4.339563 2.686659 12 C 3.352609 4.476291 3.046667 4.122284 2.852275 13 C 2.852280 4.122296 3.370149 4.476209 3.352499 14 H 2.254849 3.820386 3.062839 3.820288 2.254681 15 H 3.324189 4.380620 4.013196 5.074540 4.212128 16 H 3.691284 5.394293 4.471373 5.394225 3.691186 17 C 3.333407 3.296464 1.500243 2.114637 2.142270 18 H 4.191353 4.217306 2.192498 2.551029 2.462724 19 C 2.142269 2.114639 2.571536 3.296463 3.333409 20 H 2.462724 2.551031 3.535507 4.217306 4.191355 21 O 2.295662 3.953566 3.539920 4.572421 3.263660 22 O 3.263839 4.572541 2.988665 3.953561 2.295674 23 H 4.212257 5.074644 3.410397 4.380666 3.324265 11 12 13 14 15 11 C 0.000000 12 C 2.287881 0.000000 13 C 2.287881 1.345617 0.000000 14 H 1.096482 3.042950 3.042949 0.000000 15 H 3.258112 2.245988 1.068119 3.959577 0.000000 16 H 1.098450 2.946670 2.946670 1.862621 3.835116 17 C 3.984952 2.678925 3.313756 4.022702 3.848520 18 H 4.375822 3.037477 3.991942 4.429365 4.637711 19 C 3.985057 3.313864 2.678982 4.022819 2.570882 20 H 4.375991 3.992079 3.037589 4.429553 2.654097 21 O 1.456821 2.262457 1.406888 2.084006 2.068998 22 O 1.456822 1.406888 2.262457 2.084006 3.323976 23 H 3.258112 1.068119 2.245988 3.959578 2.900962 16 17 18 19 20 16 H 0.000000 17 C 4.978750 0.000000 18 H 5.266864 1.089080 0.000000 19 C 4.978842 2.827361 3.909467 0.000000 20 H 5.267018 3.909466 4.986216 1.089080 0.000000 21 O 2.082572 4.026095 4.701593 3.100613 3.236229 22 O 2.082572 3.100555 3.236091 4.026226 4.701763 23 H 3.835114 2.570898 2.654057 3.848633 4.637837 21 22 23 21 O 0.000000 22 O 2.333040 0.000000 23 H 3.323975 2.068998 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044966 1.0110769 0.9558145 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3548932410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000162 0.000000 0.000176 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447543558325E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000971174 -0.000123389 0.000048593 2 6 -0.000971270 0.000123424 0.000048735 3 1 0.000042656 0.000015848 -0.000089945 4 1 0.000042671 -0.000015839 -0.000089961 5 6 -0.002397121 -0.000031855 0.001213268 6 1 -0.000114136 0.000060149 -0.000528620 7 1 0.000380773 -0.000011242 0.000413761 8 6 -0.002398010 0.000031884 0.001213821 9 1 0.000380620 0.000010972 0.000413810 10 1 -0.000114249 -0.000059883 -0.000528532 11 6 0.001865880 -0.000000174 0.000459807 12 6 0.007298865 -0.000048479 -0.005164206 13 6 0.007298807 0.000049000 -0.005164127 14 1 -0.000017263 0.000000004 0.000008883 15 1 0.000507268 -0.000001217 -0.000329947 16 1 0.000209349 -0.000000042 0.000209589 17 6 -0.008208744 0.000896284 0.004547896 18 1 -0.001271195 0.000118344 0.000741454 19 6 -0.008208036 -0.000896464 0.004547108 20 1 -0.001271127 -0.000118386 0.000741373 21 8 0.003704086 0.000155166 -0.001191318 22 8 0.003704103 -0.000155349 -0.001191516 23 1 0.000507246 0.000001244 -0.000329929 ------------------------------------------------------------------- Cartesian Forces: Max 0.008208744 RMS 0.002390867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000018013 Current lowest Hessian eigenvalue = 0.0000034184 Pt 15 Step number 1 out of a maximum of 20 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.86568 # 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 -2.052972 -0.730079 -0.673080 2 6 0 -2.052876 0.730445 -0.672864 3 1 0 -2.570717 -1.223685 -1.491453 4 1 0 -2.570558 1.224362 -1.491088 5 6 0 -0.756700 -0.771625 1.466645 6 1 0 0.277580 -1.152658 1.604004 7 1 0 -1.325513 -1.131749 2.351538 8 6 0 -0.756596 0.771184 1.466873 9 1 0 -1.325364 1.131123 2.351871 10 1 0 0.277732 1.152040 1.604350 11 6 0 2.379041 -0.000126 0.393359 12 6 0 0.832813 0.672846 -1.153049 13 6 0 0.832747 -0.672551 -1.153221 14 1 0 2.211508 -0.000256 1.476951 15 1 0 0.348641 -1.450236 -1.702434 16 1 0 3.427662 -0.000135 0.066170 17 6 0 -1.362453 1.415178 0.254991 18 1 0 -1.242466 2.496494 0.204872 19 6 0 -1.362643 -1.415179 0.254574 20 1 0 -1.242802 -2.496496 0.204134 21 8 0 1.719480 -1.166345 -0.178793 22 8 0 1.719593 1.166305 -0.178494 23 1 0 0.348787 1.450719 -1.702067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460524 0.000000 3 H 1.086941 2.181026 0.000000 4 H 2.181026 1.086941 2.448048 0.000000 5 C 2.502093 2.917839 3.499337 4.002778 0.000000 6 H 3.285598 3.763140 4.207100 4.831325 1.110760 7 H 3.136694 3.625442 4.040738 4.676235 1.111878 8 C 2.917838 2.502093 4.002777 3.499337 1.542810 9 H 3.625440 3.136692 4.676234 4.040734 2.174271 10 H 3.763142 3.285601 4.831327 4.207103 2.188492 11 C 4.616585 4.616541 5.435965 5.435903 3.402944 12 C 3.244430 2.925935 3.910929 3.464300 3.387602 13 C 2.925956 3.244374 3.464349 3.910872 3.065918 14 H 4.831259 4.831210 5.760023 5.759956 3.066818 15 H 2.710339 3.403331 2.935726 3.964828 3.424230 16 H 5.578231 5.578191 6.316946 6.316889 4.479443 17 C 2.437265 1.344045 3.387266 2.131835 2.572382 18 H 3.440711 2.132162 4.299012 2.501685 3.536756 19 C 1.344045 2.437266 2.131835 3.387266 1.500149 20 H 2.132161 3.440711 2.501684 4.299012 2.192124 21 O 3.829626 4.251186 4.486886 5.083505 2.999122 22 O 4.251251 3.829608 5.083569 4.486833 3.548814 23 H 3.403401 2.710358 3.964883 2.935698 4.025128 6 7 8 9 10 6 H 0.000000 7 H 1.768941 0.000000 8 C 2.188491 2.174271 0.000000 9 H 2.888666 2.262873 1.111879 0.000000 10 H 2.304698 2.888664 1.110759 1.768937 0.000000 11 C 2.685168 4.340364 3.402877 4.340289 2.685049 12 C 3.352922 4.494115 3.065923 4.141522 2.853242 13 C 2.853244 4.141532 3.387517 4.494035 3.352815 14 H 2.254828 3.815193 3.066735 3.815097 2.254664 15 H 3.320562 4.397603 4.025017 5.089508 4.208525 16 H 3.690021 5.394083 4.479388 5.394017 3.689927 17 C 3.332165 3.299047 1.500149 2.116357 2.140144 18 H 4.193378 4.216541 2.192124 2.545725 2.465176 19 C 2.140143 2.116358 2.572382 3.299046 3.332168 20 H 2.465177 2.545726 3.536756 4.216540 4.193381 21 O 2.292952 3.959262 3.548688 4.577520 3.260850 22 O 3.261025 4.577639 2.999144 3.959260 2.292967 23 H 4.208651 5.089611 3.424298 4.397651 3.320640 11 12 13 14 15 11 C 0.000000 12 C 2.288032 0.000000 13 C 2.288032 1.345397 0.000000 14 H 1.096467 3.044793 3.044793 0.000000 15 H 3.258480 2.245824 1.068077 3.959950 0.000000 16 H 1.098480 2.944935 2.944935 1.862614 3.835509 17 C 4.002625 2.711610 3.340745 4.033588 3.869102 18 H 4.402721 3.078379 4.024148 4.447682 4.663272 19 C 4.002729 3.340850 2.711664 4.033704 2.599923 20 H 4.402887 4.024283 3.078489 4.447868 2.694875 21 O 1.456862 2.262295 1.406995 2.084069 2.069124 22 O 1.456862 1.406996 2.262295 2.084068 3.323881 23 H 3.258480 1.068077 2.245824 3.959951 2.900955 16 17 18 19 20 16 H 0.000000 17 C 4.998396 0.000000 18 H 5.297404 1.089106 0.000000 19 C 4.998487 2.830358 3.913835 0.000000 20 H 5.297555 3.913835 4.992990 1.089106 0.000000 21 O 2.082772 4.043605 4.726173 3.122372 3.269717 22 O 2.082772 3.122316 3.269582 4.043734 4.726341 23 H 3.835507 2.599939 2.694837 3.869213 4.663397 21 22 23 21 O 0.000000 22 O 2.332650 0.000000 23 H 3.323881 2.069125 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7991052 1.0036610 0.9502548 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8615115829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000186 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462636412925E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-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 -0.000975760 -0.000097019 0.000085456 2 6 -0.000975862 0.000097060 0.000085578 3 1 0.000026404 0.000010886 -0.000071393 4 1 0.000026414 -0.000010878 -0.000071404 5 6 -0.002347565 -0.000025356 0.001165411 6 1 -0.000131621 0.000054103 -0.000457595 7 1 0.000314942 -0.000011588 0.000357412 8 6 -0.002348393 0.000025371 0.001165902 9 1 0.000314793 0.000011352 0.000357455 10 1 -0.000131723 -0.000053864 -0.000457508 11 6 0.001767058 -0.000000155 0.000389416 12 6 0.006509028 -0.000034396 -0.004460768 13 6 0.006509009 0.000034826 -0.004460737 14 1 -0.000031740 0.000000004 0.000000818 15 1 0.000478675 -0.000000051 -0.000309867 16 1 0.000200684 -0.000000040 0.000209770 17 6 -0.007368268 0.000666441 0.004039653 18 1 -0.001143070 0.000079844 0.000662027 19 6 -0.007367646 -0.000666605 0.004039034 20 1 -0.001143002 -0.000079883 0.000661962 21 8 0.003669486 0.000127529 -0.001310308 22 8 0.003669498 -0.000127658 -0.001310460 23 1 0.000478658 0.000000077 -0.000309854 ------------------------------------------------------------------- Cartesian Forces: Max 0.007368268 RMS 0.002157378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 16 Step number 1 out of a maximum of 20 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 4.12340 # 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 -2.055141 -0.730215 -0.672922 2 6 0 -2.055045 0.730581 -0.672705 3 1 0 -2.570287 -1.223483 -1.493200 4 1 0 -2.570128 1.224160 -1.492835 5 6 0 -0.761725 -0.771618 1.469065 6 1 0 0.274939 -1.151599 1.593251 7 1 0 -1.318752 -1.132321 2.360906 8 6 0 -0.761623 0.771177 1.469293 9 1 0 -1.318606 1.131689 2.361240 10 1 0 0.275088 1.150987 1.593599 11 6 0 2.382762 -0.000126 0.394137 12 6 0 0.846073 0.672758 -1.162021 13 6 0 0.846007 -0.672461 -1.162193 14 1 0 2.210520 -0.000256 1.476985 15 1 0 0.360366 -1.450197 -1.709921 16 1 0 3.432824 -0.000136 0.071526 17 6 0 -1.377498 1.416404 0.263240 18 1 0 -1.270044 2.499392 0.220830 19 6 0 -1.377687 -1.416406 0.262821 20 1 0 -1.270379 -2.499396 0.220090 21 8 0 1.725401 -1.166172 -0.180983 22 8 0 1.725514 1.166132 -0.180683 23 1 0 0.360512 1.450681 -1.709554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460796 0.000000 3 H 1.086989 2.181066 0.000000 4 H 2.181067 1.086989 2.447643 0.000000 5 C 2.502548 2.918297 3.500013 4.003287 0.000000 6 H 3.277556 3.755793 4.198411 4.823128 1.111071 7 H 3.147709 3.635289 4.053243 4.687245 1.111651 8 C 2.918296 2.502548 4.003286 3.500013 1.542795 9 H 3.635286 3.147706 4.687242 4.053239 2.174551 10 H 3.755796 3.277560 4.823131 4.198415 2.187898 11 C 4.622405 4.622361 5.439792 5.439730 3.411520 12 C 3.259538 2.942662 3.921342 3.476192 3.404974 13 C 2.942682 3.259483 3.476242 3.921285 3.085150 14 H 4.832267 4.832219 5.759722 5.759655 3.070717 15 H 2.725511 3.415526 2.947387 3.973299 3.438823 16 H 5.586141 5.586102 6.323155 6.323097 4.488043 17 C 2.437944 1.343658 3.387747 2.131460 2.573059 18 H 3.441734 2.131508 4.299806 2.500616 3.537794 19 C 1.343658 2.437945 2.131460 3.387748 1.500061 20 H 2.131507 3.441734 2.500615 4.299806 2.191776 21 O 3.837259 4.258079 4.492008 5.087850 3.010668 22 O 4.258143 3.837241 5.087914 4.491954 3.558497 23 H 3.415595 2.725530 3.973354 2.947359 4.037529 6 7 8 9 10 6 H 0.000000 7 H 1.769044 0.000000 8 C 2.187897 2.174551 0.000000 9 H 2.888355 2.264009 1.111651 0.000000 10 H 2.302585 2.888352 1.111070 1.769041 0.000000 11 C 2.684527 4.341803 3.411456 4.341731 2.684411 12 C 3.353505 4.511739 3.085156 4.160507 2.854500 13 C 2.854499 4.160515 3.404892 4.511661 3.353402 14 H 2.255124 3.810335 3.070636 3.810242 2.254963 15 H 3.317741 4.414988 4.037421 5.104844 4.205553 16 H 3.689682 5.394495 4.487991 5.394433 3.689592 17 C 3.330783 3.301462 1.500061 2.118050 2.138070 18 H 4.195265 4.215642 2.191776 2.540536 2.467818 19 C 2.138069 2.118051 2.573058 3.301460 3.330787 20 H 2.467820 2.540537 3.537794 4.215640 4.195269 21 O 2.291715 3.966007 3.558373 4.583562 3.259107 22 O 3.259277 4.583679 3.010691 3.966009 2.291734 23 H 4.205675 5.104945 3.438892 4.415037 3.317821 11 12 13 14 15 11 C 0.000000 12 C 2.288190 0.000000 13 C 2.288190 1.345219 0.000000 14 H 1.096462 3.046148 3.046148 0.000000 15 H 3.258812 2.245672 1.068048 3.960022 0.000000 16 H 1.098502 2.943757 2.943757 1.862617 3.836174 17 C 4.020355 2.743838 3.367372 4.044005 3.889850 18 H 4.429518 3.118786 4.055993 4.465479 4.688848 19 C 4.020457 3.367475 2.743890 4.044120 2.629388 20 H 4.429682 4.056126 3.118892 4.465663 2.735889 21 O 1.456897 2.262149 1.407074 2.084121 2.069214 22 O 1.456898 1.407075 2.262149 2.084120 3.323759 23 H 3.258812 1.068048 2.245672 3.960023 2.900878 16 17 18 19 20 16 H 0.000000 17 C 5.018220 0.000000 18 H 5.327936 1.089132 0.000000 19 C 5.018309 2.832810 3.917502 0.000000 20 H 5.328085 3.917502 4.998788 1.089132 0.000000 21 O 2.082953 4.061406 4.750843 3.144636 3.303489 22 O 2.082954 3.144581 3.303357 4.061534 4.751009 23 H 3.836172 2.629405 2.735853 3.889959 4.688970 21 22 23 21 O 0.000000 22 O 2.332304 0.000000 23 H 3.323759 2.069214 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939985 0.9960937 0.9445341 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3629943585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000211 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.476197833789E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000986174 -0.000077807 0.000129507 2 6 -0.000986276 0.000077849 0.000129606 3 1 0.000012215 0.000007487 -0.000055433 4 1 0.000012220 -0.000007481 -0.000055441 5 6 -0.002289585 -0.000021164 0.001109431 6 1 -0.000144741 0.000048505 -0.000390657 7 1 0.000253104 -0.000011167 0.000306659 8 6 -0.002290346 0.000021171 0.001109868 9 1 0.000252958 0.000010963 0.000306696 10 1 -0.000144833 -0.000048289 -0.000390571 11 6 0.001671623 -0.000000141 0.000326764 12 6 0.005787602 -0.000024443 -0.003835288 13 6 0.005787597 0.000024795 -0.003835282 14 1 -0.000043000 0.000000005 -0.000006601 15 1 0.000445342 0.000000652 -0.000285154 16 1 0.000191154 -0.000000038 0.000207900 17 6 -0.006584620 0.000486679 0.003565098 18 1 -0.001017432 0.000048671 0.000584132 19 6 -0.006584067 -0.000486825 0.003564608 20 1 -0.001017371 -0.000048707 0.000584082 21 8 0.003614650 0.000099284 -0.001392334 22 8 0.003614653 -0.000099371 -0.001392449 23 1 0.000445325 -0.000000628 -0.000285141 ------------------------------------------------------------------- Cartesian Forces: Max 0.006584620 RMS 0.001944726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 17 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.38111 # 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 -2.057592 -0.730323 -0.672637 2 6 0 -2.057497 0.730688 -0.672420 3 1 0 -2.570195 -1.223335 -1.494712 4 1 0 -2.570036 1.224012 -1.494348 5 6 0 -0.767181 -0.771605 1.471625 6 1 0 0.271624 -1.150556 1.583086 7 1 0 -1.312866 -1.132917 2.369927 8 6 0 -0.767081 0.771164 1.471855 9 1 0 -1.312725 1.132280 2.370262 10 1 0 0.271771 1.149950 1.583436 11 6 0 2.386688 -0.000126 0.394862 12 6 0 0.859209 0.672686 -1.170609 13 6 0 0.859143 -0.672388 -1.170781 14 1 0 2.209139 -0.000256 1.476858 15 1 0 0.372463 -1.450134 -1.717537 16 1 0 3.438334 -0.000137 0.077408 17 6 0 -1.392457 1.417391 0.271342 18 1 0 -1.297297 2.501820 0.236459 19 6 0 -1.392644 -1.417393 0.270922 20 1 0 -1.297629 -2.501824 0.235718 21 8 0 1.731886 -1.166028 -0.183543 22 8 0 1.731999 1.165988 -0.183244 23 1 0 0.372609 1.450618 -1.717169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461011 0.000000 3 H 1.087029 2.181108 0.000000 4 H 2.181108 1.087028 2.447347 0.000000 5 C 2.502943 2.918686 3.500583 4.003720 0.000000 6 H 3.269577 3.748492 4.189759 4.814998 1.111370 7 H 3.158148 3.644637 4.065033 4.697682 1.111425 8 C 2.918686 2.502943 4.003719 3.500583 1.542769 9 H 3.644633 3.158144 4.697678 4.065029 2.174843 10 H 3.748496 3.269580 4.815003 4.189762 2.187303 11 C 4.628646 4.628602 5.444027 5.443964 3.420744 12 C 3.274773 2.959515 3.932017 3.488337 3.422357 13 C 2.959536 3.274718 3.488386 3.931960 3.104366 14 H 4.833045 4.832997 5.759183 5.759116 3.074652 15 H 2.741371 3.428259 2.959785 3.982358 3.453975 16 H 5.594725 5.594686 6.330103 6.330046 4.497262 17 C 2.438478 1.343326 3.388134 2.131138 2.573588 18 H 3.442564 2.130932 4.300465 2.499670 3.538639 19 C 1.343326 2.438479 2.131138 3.388134 1.499978 20 H 2.130931 3.442564 2.499669 4.300465 2.191461 21 O 3.845673 4.265672 4.497817 5.092842 3.023324 22 O 4.265736 3.845655 5.092906 4.497763 3.569140 23 H 3.428327 2.741389 3.982413 2.959757 4.050408 6 7 8 9 10 6 H 0.000000 7 H 1.769192 0.000000 8 C 2.187302 2.174843 0.000000 9 H 2.888104 2.265197 1.111425 0.000000 10 H 2.300505 2.888100 1.111370 1.769189 0.000000 11 C 2.684932 4.344054 3.420682 4.343985 2.684820 12 C 3.354445 4.529185 3.104374 4.179269 2.856157 13 C 2.856152 4.179274 3.422276 4.529108 3.354346 14 H 2.255756 3.805918 3.074573 3.805828 2.255599 15 H 3.315724 4.432643 4.050302 5.120431 4.203213 16 H 3.690336 5.395622 4.497211 5.395563 3.690250 17 C 3.329293 3.303706 1.499979 2.119696 2.136064 18 H 4.196994 4.214646 2.191461 2.535546 2.470602 19 C 2.136063 2.119697 2.573588 3.303702 3.329297 20 H 2.470604 2.535545 3.538639 4.214643 4.197000 21 O 2.292069 3.973893 3.569019 4.590620 3.258513 22 O 3.258679 4.590736 3.023350 3.973899 2.292092 23 H 4.203330 5.120531 3.454045 4.432695 3.315806 11 12 13 14 15 11 C 0.000000 12 C 2.288355 0.000000 13 C 2.288355 1.345074 0.000000 14 H 1.096467 3.047006 3.047006 0.000000 15 H 3.259118 2.245532 1.068029 3.959758 0.000000 16 H 1.098516 2.943149 2.943149 1.862628 3.837171 17 C 4.038137 2.775574 3.393612 4.053947 3.910663 18 H 4.456071 3.158495 4.087316 4.482640 4.714248 19 C 4.038237 3.393713 2.775624 4.054060 2.659069 20 H 4.456233 4.087447 3.158598 4.482822 2.776773 21 O 1.456930 2.262020 1.407124 2.084161 2.069271 22 O 1.456930 1.407124 2.262020 2.084161 3.323625 23 H 3.259118 1.068029 2.245532 3.959759 2.900752 16 17 18 19 20 16 H 0.000000 17 C 5.038208 0.000000 18 H 5.358291 1.089154 0.000000 19 C 5.038295 2.834785 3.920524 0.000000 20 H 5.358438 3.920524 5.003643 1.089154 0.000000 21 O 2.083114 4.079522 4.775506 3.167399 3.337379 22 O 2.083114 3.167346 3.337249 4.079648 4.775670 23 H 3.837170 2.659086 2.776738 3.910769 4.714368 21 22 23 21 O 0.000000 22 O 2.332016 0.000000 23 H 3.323625 2.069271 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7891780 0.9883757 0.9386395 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8588606084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488353873641E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-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 -0.001001860 -0.000063541 0.000176573 2 6 -0.001001953 0.000063580 0.000176651 3 1 -0.000000797 0.000005228 -0.000041420 4 1 -0.000000793 -0.000005223 -0.000041426 5 6 -0.002222313 -0.000018500 0.001047295 6 1 -0.000153572 0.000043359 -0.000328432 7 1 0.000196081 -0.000010343 0.000261454 8 6 -0.002223011 0.000018504 0.001047685 9 1 0.000195942 0.000010168 0.000261487 10 1 -0.000153654 -0.000043165 -0.000328349 11 6 0.001580351 -0.000000125 0.000271283 12 6 0.005132703 -0.000017380 -0.003282961 13 6 0.005132718 0.000017661 -0.003282971 14 1 -0.000050901 0.000000005 -0.000013370 15 1 0.000409385 0.000001037 -0.000257871 16 1 0.000180864 -0.000000037 0.000203890 17 6 -0.005856344 0.000348725 0.003124166 18 1 -0.000896622 0.000024525 0.000509303 19 6 -0.005855853 -0.000348855 0.003123778 20 1 -0.000896563 -0.000024556 0.000509265 21 8 0.003538412 0.000073069 -0.001439047 22 8 0.003538409 -0.000073121 -0.001439121 23 1 0.000409371 -0.000001016 -0.000257860 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856344 RMS 0.001751481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 18 Step number 1 out of a maximum of 20 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.63882 # 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 -2.060380 -0.730408 -0.672191 2 6 0 -2.060285 0.730774 -0.671974 3 1 0 -2.570498 -1.223226 -1.495972 4 1 0 -2.570339 1.223903 -1.495608 5 6 0 -0.773088 -0.771589 1.474319 6 1 0 0.267626 -1.149527 1.573607 7 1 0 -1.307969 -1.133526 2.378575 8 6 0 -0.772990 0.771148 1.474549 9 1 0 -1.307831 1.132883 2.378910 10 1 0 0.267769 1.148926 1.573960 11 6 0 2.390836 -0.000127 0.395531 12 6 0 0.872219 0.672627 -1.178811 13 6 0 0.872154 -0.672329 -1.178983 14 1 0 2.207388 -0.000256 1.476559 15 1 0 0.384831 -1.450054 -1.725174 16 1 0 3.444201 -0.000138 0.083810 17 6 0 -1.407289 1.418173 0.279258 18 1 0 -1.324021 2.503805 0.251618 19 6 0 -1.407475 -1.418175 0.278837 20 1 0 -1.324352 -2.503810 0.250876 21 8 0 1.738958 -1.165916 -0.186470 22 8 0 1.739071 1.165875 -0.186171 23 1 0 0.384977 1.450539 -1.724807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461182 0.000000 3 H 1.087062 2.181148 0.000000 4 H 2.181148 1.087062 2.447129 0.000000 5 C 2.503262 2.918997 3.501041 4.004069 0.000000 6 H 3.261730 3.741301 4.181231 4.807005 1.111656 7 H 3.167933 3.653416 4.076045 4.707478 1.111204 8 C 2.918997 2.503262 4.004068 3.501041 1.542738 9 H 3.653410 3.167929 4.707472 4.076040 2.175144 10 H 3.741306 3.261734 4.807010 4.181236 2.186708 11 C 4.635371 4.635327 5.448723 5.448661 3.430649 12 C 3.290184 2.976549 3.942987 3.500781 3.439751 13 C 2.976569 3.290129 3.500831 3.942930 3.123568 14 H 4.833642 4.833594 5.758454 5.758387 3.078668 15 H 2.757847 3.441487 2.972870 3.991964 3.469560 16 H 5.604038 5.603999 6.337843 6.337785 4.507125 17 C 2.438890 1.343043 3.388434 2.130863 2.573993 18 H 3.443223 2.130433 4.300992 2.498851 3.539312 19 C 1.343043 2.438890 2.130863 3.388434 1.499899 20 H 2.130433 3.443223 2.498850 4.300992 2.191185 21 O 3.854940 4.274037 4.504385 5.098540 3.037118 22 O 4.274100 3.854922 5.098604 4.504332 3.580773 23 H 3.441555 2.757865 3.992018 2.972841 4.063664 6 7 8 9 10 6 H 0.000000 7 H 1.769386 0.000000 8 C 2.186707 2.175144 0.000000 9 H 2.887901 2.266410 1.111205 0.000000 10 H 2.298452 2.887896 1.111655 1.769383 0.000000 11 C 2.686448 4.347208 3.430589 4.347142 2.686341 12 C 3.355828 4.546471 3.123578 4.197836 2.858316 13 C 2.858307 4.197839 3.439673 4.546397 3.355733 14 H 2.256750 3.802061 3.078591 3.801975 2.256596 15 H 3.314515 4.450452 4.063560 5.136164 4.201510 16 H 3.692048 5.397558 4.507076 5.397502 3.691966 17 C 3.327726 3.305777 1.499899 2.121278 2.134143 18 H 4.198550 4.213594 2.191185 2.530821 2.473475 19 C 2.134143 2.121279 2.573992 3.305773 3.327731 20 H 2.473478 2.530819 3.539312 4.213590 4.198557 21 O 2.294113 3.982997 3.580654 4.598758 3.259141 22 O 3.259303 4.598872 3.037145 3.983006 2.294140 23 H 4.201624 5.136263 3.469630 4.450505 3.314600 11 12 13 14 15 11 C 0.000000 12 C 2.288524 0.000000 13 C 2.288524 1.344956 0.000000 14 H 1.096483 3.047365 3.047365 0.000000 15 H 3.259407 2.245403 1.068019 3.959131 0.000000 16 H 1.098521 2.943113 2.943113 1.862647 3.838544 17 C 4.055964 2.806771 3.419433 4.063417 3.931433 18 H 4.482247 3.197313 4.117963 4.499072 4.739291 19 C 4.056063 3.419532 2.806819 4.063529 2.688762 20 H 4.482407 4.118091 3.197413 4.499252 2.817177 21 O 1.456961 2.261905 1.407146 2.084192 2.069300 22 O 1.456961 1.407146 2.261905 2.084191 3.323489 23 H 3.259407 1.068019 2.245403 3.959132 2.900593 16 17 18 19 20 16 H 0.000000 17 C 5.058336 0.000000 18 H 5.388304 1.089171 0.000000 19 C 5.058422 2.836348 3.922962 0.000000 20 H 5.388449 3.922962 5.007614 1.089171 0.000000 21 O 2.083253 4.097961 4.800063 3.190640 3.371216 22 O 2.083254 3.190589 3.371089 4.098085 4.800225 23 H 3.838543 2.688780 2.817143 3.931538 4.739409 21 22 23 21 O 0.000000 22 O 2.331791 0.000000 23 H 3.323489 2.069300 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7846462 0.9805094 0.9325607 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3487018410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000267 0.000000 0.000194 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499226671001E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001021764 -0.000052566 0.000222867 2 6 -0.001021847 0.000052598 0.000222929 3 1 -0.000013130 0.000003758 -0.000028983 4 1 -0.000013126 -0.000003755 -0.000028989 5 6 -0.002144741 -0.000016699 0.000980459 6 1 -0.000158313 0.000038590 -0.000271362 7 1 0.000144479 -0.000009336 0.000221591 8 6 -0.002145378 0.000016706 0.000980809 9 1 0.000144348 0.000009187 0.000221623 10 1 -0.000158385 -0.000038418 -0.000271284 11 6 0.001493663 -0.000000112 0.000222142 12 6 0.004541450 -0.000012365 -0.002798063 13 6 0.004541468 0.000012587 -0.002798082 14 1 -0.000055435 0.000000005 -0.000019478 15 1 0.000372446 0.000001205 -0.000229605 16 1 0.000169927 -0.000000034 0.000197682 17 6 -0.005182280 0.000244853 0.002716911 18 1 -0.000782332 0.000006821 0.000438705 19 6 -0.005181837 -0.000244963 0.002716604 20 1 -0.000782278 -0.000006848 0.000438676 21 8 0.003440324 0.000050406 -0.001452757 22 8 0.003440309 -0.000050434 -0.001452799 23 1 0.000372433 -0.000001187 -0.000229594 ------------------------------------------------------------------- Cartesian Forces: Max 0.005182280 RMS 0.001576093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 19 Step number 1 out of a maximum of 20 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.89653 # 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 -2.063564 -0.730476 -0.671554 2 6 0 -2.063469 0.730842 -0.671337 3 1 0 -2.571269 -1.223143 -1.496952 4 1 0 -2.571109 1.223820 -1.496588 5 6 0 -0.779453 -0.771573 1.477134 6 1 0 0.262945 -1.148509 1.564911 7 1 0 -1.304160 -1.134135 2.386822 8 6 0 -0.779357 0.771132 1.477365 9 1 0 -1.304027 1.133487 2.387158 10 1 0 0.263086 1.147914 1.565267 11 6 0 2.395226 -0.000127 0.396138 12 6 0 0.885102 0.672578 -1.186624 13 6 0 0.885036 -0.672280 -1.186795 14 1 0 2.205315 -0.000256 1.476075 15 1 0 0.397376 -1.449964 -1.732736 16 1 0 3.450428 -0.000139 0.090705 17 6 0 -1.421948 1.418779 0.286947 18 1 0 -1.350019 2.505386 0.266173 19 6 0 -1.422133 -1.418782 0.286525 20 1 0 -1.350349 -2.505392 0.265429 21 8 0 1.746629 -1.165836 -0.189748 22 8 0 1.746742 1.165795 -0.189449 23 1 0 0.397521 1.450450 -1.732367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461318 0.000000 3 H 1.087091 2.181183 0.000000 4 H 2.181183 1.087091 2.446963 0.000000 5 C 2.503495 2.919225 3.501386 4.004329 0.000000 6 H 3.254101 3.734296 4.172930 4.799228 1.111926 7 H 3.176996 3.661561 4.086219 4.716566 1.110992 8 C 2.919224 2.503495 4.004328 3.501386 1.542706 9 H 3.661554 3.176991 4.716558 4.086214 2.175449 10 H 3.734303 3.254106 4.799235 4.172935 2.186112 11 C 4.642648 4.642605 5.453955 5.453893 3.441260 12 C 3.305826 2.993824 3.954309 3.513594 3.457155 13 C 2.993844 3.305772 3.513643 3.954252 3.142754 14 H 4.834135 4.834088 5.757612 5.757545 3.082819 15 H 2.774886 3.455176 2.986619 4.002099 3.485456 16 H 5.614137 5.614098 6.346434 6.346376 4.517653 17 C 2.439199 1.342801 3.388655 2.130628 2.574294 18 H 3.443730 2.130009 4.301393 2.498159 3.539835 19 C 1.342801 2.439200 2.130628 3.388655 1.499822 20 H 2.130009 3.443730 2.498158 4.301393 2.190953 21 O 3.865132 4.283242 4.511796 5.105012 3.052053 22 O 4.283305 3.865114 5.105076 4.511742 3.593404 23 H 3.455242 2.774904 4.002153 2.986590 4.077199 6 7 8 9 10 6 H 0.000000 7 H 1.769623 0.000000 8 C 2.186111 2.175448 0.000000 9 H 2.887732 2.267622 1.110992 0.000000 10 H 2.296423 2.887726 1.111925 1.769620 0.000000 11 C 2.689132 4.351351 3.441202 4.351289 2.689030 12 C 3.357735 4.563617 3.142765 4.216235 2.861075 13 C 2.861063 4.216235 3.457079 4.563544 3.357645 14 H 2.258136 3.798890 3.082744 3.798806 2.257987 15 H 3.314124 4.468303 4.077097 5.151943 4.200456 16 H 3.694873 5.400390 4.517606 5.400338 3.694795 17 C 3.326113 3.307677 1.499822 2.122778 2.132325 18 H 4.199919 4.212525 2.190953 2.526421 2.476385 19 C 2.132324 2.122779 2.574294 3.307671 3.326120 20 H 2.476389 2.526418 3.539835 4.212519 4.199928 21 O 2.297922 3.993374 3.593287 4.608018 3.261045 22 O 3.261202 4.608130 3.052082 3.993387 2.297952 23 H 4.200565 5.152041 3.485527 4.468358 3.314211 11 12 13 14 15 11 C 0.000000 12 C 2.288699 0.000000 13 C 2.288699 1.344858 0.000000 14 H 1.096508 3.047234 3.047234 0.000000 15 H 3.259683 2.245284 1.068015 3.958127 0.000000 16 H 1.098518 2.943640 2.943640 1.862675 3.840319 17 C 4.073823 2.837376 3.444796 4.072435 3.952056 18 H 4.507920 3.235053 4.147788 4.514699 4.763803 19 C 4.073920 3.444893 2.837423 4.072546 2.718271 20 H 4.508078 4.147914 3.235151 4.514877 2.856770 21 O 1.456989 2.261804 1.407140 2.084211 2.069305 22 O 1.456990 1.407141 2.261804 2.084211 3.323360 23 H 3.259683 1.068015 2.245284 3.958127 2.900413 16 17 18 19 20 16 H 0.000000 17 C 5.078571 0.000000 18 H 5.417817 1.089183 0.000000 19 C 5.078656 2.837561 3.924883 0.000000 20 H 5.417959 3.924883 5.010777 1.089182 0.000000 21 O 2.083371 4.116716 4.824413 3.214322 3.404830 22 O 2.083371 3.214273 3.404706 4.116839 4.824572 23 H 3.840318 2.718290 2.856738 3.952158 4.763918 21 22 23 21 O 0.000000 22 O 2.331631 0.000000 23 H 3.323359 2.069305 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7804067 0.9724994 0.9262906 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8322447337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000296 0.000000 0.000201 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.508932954569E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001044283 -0.000043686 0.000265204 2 6 -0.001044356 0.000043710 0.000265253 3 1 -0.000024988 0.000002810 -0.000017944 4 1 -0.000024984 -0.000002808 -0.000017949 5 6 -0.002056171 -0.000015252 0.000910008 6 1 -0.000159266 0.000034108 -0.000219782 7 1 0.000098741 -0.000008274 0.000186764 8 6 -0.002056745 0.000015266 0.000910323 9 1 0.000098619 0.000008149 0.000186793 10 1 -0.000159330 -0.000033958 -0.000219708 11 6 0.001411750 -0.000000101 0.000178409 12 6 0.004010177 -0.000008768 -0.002374353 13 6 0.004010198 0.000008941 -0.002374374 14 1 -0.000056710 0.000000006 -0.000024898 15 1 0.000335779 0.000001229 -0.000201553 16 1 0.000158499 -0.000000032 0.000189273 17 6 -0.004561530 0.000168174 0.002343426 18 1 -0.000675788 -0.000005213 0.000373191 19 6 -0.004561135 -0.000168266 0.002343182 20 1 -0.000675737 0.000005191 0.000373170 21 8 0.003320760 0.000032003 -0.001436440 22 8 0.003320733 -0.000032014 -0.001436454 23 1 0.000335767 -0.000001213 -0.000201544 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561530 RMS 0.001416991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 20 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 5.15424 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.067208 -0.730530 -0.670699 2 6 0 -2.067113 0.730896 -0.670481 3 1 0 -2.572598 -1.223077 -1.497619 4 1 0 -2.572438 1.223755 -1.497256 5 6 0 -0.786276 -0.771558 1.480055 6 1 0 0.257597 -1.147505 1.557084 7 1 0 -1.301525 -1.134733 2.394646 8 6 0 -0.786181 0.771118 1.480288 9 1 0 -1.301396 1.134079 2.394983 10 1 0 0.257735 1.146915 1.557443 11 6 0 2.399881 -0.000127 0.396678 12 6 0 0.897855 0.672538 -1.194045 13 6 0 0.897790 -0.672239 -1.194217 14 1 0 2.202990 -0.000255 1.475399 15 1 0 0.410013 -1.449869 -1.740131 16 1 0 3.457016 -0.000140 0.098044 17 6 0 -1.436383 1.419241 0.294363 18 1 0 -1.375104 2.506608 0.279995 19 6 0 -1.436567 -1.419244 0.293940 20 1 0 -1.375432 -2.506615 0.279250 21 8 0 1.754902 -1.165787 -0.193352 22 8 0 1.755015 1.165747 -0.193053 23 1 0 0.410158 1.450355 -1.739763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461426 0.000000 3 H 1.087115 2.181211 0.000000 4 H 2.181211 1.087115 2.446832 0.000000 5 C 2.503640 2.919370 3.501623 4.004502 0.000000 6 H 3.246783 3.727562 4.164964 4.791760 1.112178 7 H 3.185277 3.669019 4.095505 4.724890 1.110790 8 C 2.919370 2.503640 4.004501 3.501623 1.542676 9 H 3.669011 3.185271 4.724880 4.095499 2.175752 10 H 3.727570 3.246789 4.791769 4.164970 2.185518 11 C 4.650555 4.650512 5.459809 5.459746 3.452594 12 C 3.321760 3.011406 3.966051 3.526856 3.474554 13 C 3.011425 3.321707 3.526906 3.965994 3.161910 14 H 4.834628 4.834580 5.756767 5.756700 3.087173 15 H 2.792447 3.469300 3.001036 4.012763 3.501544 16 H 5.625076 5.625037 6.355938 6.355880 4.528859 17 C 2.439426 1.342596 3.388809 2.130430 2.574511 18 H 3.444109 2.129656 4.301680 2.497587 3.540232 19 C 1.342596 2.439426 2.130430 3.388809 1.499748 20 H 2.129656 3.444109 2.497586 4.301680 2.190767 21 O 3.876317 4.293351 4.520138 5.112333 3.068109 22 O 4.293413 3.876300 5.112397 4.520084 3.607021 23 H 3.469366 2.792464 4.012818 3.001006 4.090914 6 7 8 9 10 6 H 0.000000 7 H 1.769897 0.000000 8 C 2.185517 2.175752 0.000000 9 H 2.887587 2.268812 1.110790 0.000000 10 H 2.294420 2.887580 1.112177 1.769894 0.000000 11 C 2.693028 4.356560 3.452538 4.356501 2.692930 12 C 3.360238 4.580634 3.161923 4.234483 2.864520 13 C 2.864504 4.234480 3.474481 4.580563 3.360153 14 H 2.259957 3.796535 3.087100 3.796455 2.259812 15 H 3.314556 4.486096 4.090814 5.167676 4.200057 16 H 3.698854 5.404201 4.528814 5.404153 3.698781 17 C 3.324488 3.309405 1.499748 2.124181 2.130627 18 H 4.201097 4.211476 2.190767 2.522388 2.479275 19 C 2.130626 2.124182 2.574511 3.309397 3.324496 20 H 2.479279 2.522385 3.540232 4.211468 4.201106 21 O 2.303538 4.005053 3.606907 4.618422 3.264259 22 O 3.264411 4.618531 3.068140 4.005070 2.303572 23 H 4.200161 5.167772 3.501616 4.486153 3.314646 11 12 13 14 15 11 C 0.000000 12 C 2.288877 0.000000 13 C 2.288877 1.344778 0.000000 14 H 1.096543 3.046631 3.046631 0.000000 15 H 3.259950 2.245175 1.068015 3.956739 0.000000 16 H 1.098506 2.944706 2.944706 1.862710 3.842502 17 C 4.091699 2.867332 3.469657 4.081036 3.972422 18 H 4.532974 3.271536 4.176652 4.529472 4.787616 19 C 4.091794 3.469752 2.867377 4.081146 2.747407 20 H 4.533129 4.176775 3.271632 4.529648 2.895242 21 O 1.457016 2.261715 1.407111 2.084221 2.069288 22 O 1.457016 1.407111 2.261715 2.084221 3.323240 23 H 3.259950 1.068015 2.245175 3.956739 2.900224 16 17 18 19 20 16 H 0.000000 17 C 5.098876 0.000000 18 H 5.446676 1.089187 0.000000 19 C 5.098959 2.838485 3.926358 0.000000 20 H 5.446816 3.926358 5.013223 1.089187 0.000000 21 O 2.083467 4.135763 4.848452 3.238390 3.438047 22 O 2.083467 3.238342 3.437926 4.135884 4.848609 23 H 3.842501 2.747426 2.895211 3.972523 4.787729 21 22 23 21 O 0.000000 22 O 2.331534 0.000000 23 H 3.323240 2.069288 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7764646 0.9643535 0.9198258 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3094107230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000326 0.000000 0.000209 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517583085249E-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=5.19D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067308 -0.000036102 0.000301128 2 6 -0.001067371 0.000036119 0.000301167 3 1 -0.000036355 0.000002186 -0.000008234 4 1 -0.000036351 -0.000002185 -0.000008240 5 6 -0.001956460 -0.000013846 0.000836770 6 1 -0.000156842 0.000029844 -0.000173944 7 1 0.000059162 -0.000007227 0.000156587 8 6 -0.001956981 0.000013867 0.000837053 9 1 0.000059051 0.000007123 0.000156613 10 1 -0.000156898 -0.000029713 -0.000173874 11 6 0.001334682 -0.000000091 0.000139186 12 6 0.003534662 -0.000006183 -0.002005499 13 6 0.003534687 0.000006315 -0.002005523 14 1 -0.000054941 0.000000005 -0.000029578 15 1 0.000300326 0.000001156 -0.000174591 16 1 0.000146785 -0.000000030 0.000178743 17 6 -0.003993413 0.000112762 0.002003755 18 1 -0.000577861 -0.000012465 0.000313368 19 6 -0.003993064 -0.000112837 0.002003564 20 1 -0.000577814 0.000012446 0.000313351 21 8 0.003181011 0.000017920 -0.001393612 22 8 0.003180975 -0.000017921 -0.001393606 23 1 0.000300316 -0.000001144 -0.000174583 ------------------------------------------------------------------- Cartesian Forces: Max 0.003993413 RMS 0.001272659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 21 Step number 1 out of a maximum of 20 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 5.41194 # 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 -2.071379 -0.730572 -0.669604 2 6 0 -2.071285 0.730939 -0.669386 3 1 0 -2.574586 -1.223022 -1.497941 4 1 0 -2.574426 1.223700 -1.497578 5 6 0 -0.793540 -0.771546 1.483062 6 1 0 0.251612 -1.146518 1.550195 7 1 0 -1.300122 -1.135308 2.402023 8 6 0 -0.793448 0.771106 1.483296 9 1 0 -1.299998 1.134650 2.402360 10 1 0 0.251746 1.145934 1.550557 11 6 0 2.404825 -0.000128 0.397141 12 6 0 0.910479 0.672505 -1.201071 13 6 0 0.910413 -0.672206 -1.201243 14 1 0 2.200507 -0.000255 1.474523 15 1 0 0.422668 -1.449773 -1.747281 16 1 0 3.463961 -0.000142 0.105753 17 6 0 -1.450545 1.419584 0.301461 18 1 0 -1.399102 2.507521 0.292969 19 6 0 -1.450727 -1.419587 0.301038 20 1 0 -1.399428 -2.507529 0.292222 21 8 0 1.763769 -1.165766 -0.197251 22 8 0 1.763882 1.165726 -0.196952 23 1 0 0.422812 1.450260 -1.746912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461511 0.000000 3 H 1.087137 2.181233 0.000000 4 H 2.181233 1.087137 2.446722 0.000000 5 C 2.503702 2.919440 3.501761 4.004595 0.000000 6 H 3.239877 3.721187 4.157448 4.784699 1.112409 7 H 3.192732 3.675748 4.103860 4.732405 1.110601 8 C 2.919439 2.503702 4.004594 3.501761 1.542652 9 H 3.675738 3.192725 4.732393 4.103854 2.176050 10 H 3.721196 3.239884 4.784710 4.157454 2.184928 11 C 4.659174 4.659131 5.466383 5.466320 3.464658 12 C 3.338047 3.029359 3.978295 3.540663 3.491925 13 C 3.029378 3.337995 3.540713 3.978238 3.181010 14 H 4.835251 4.835204 5.756059 5.755991 3.091809 15 H 2.810499 3.483843 3.016142 4.023976 3.517708 16 H 5.636904 5.636866 6.366421 6.366362 4.540745 17 C 2.439585 1.342421 3.388906 2.130263 2.574663 18 H 3.444380 2.129367 4.301869 2.497126 3.540525 19 C 1.342421 2.439585 2.130263 3.388906 1.499678 20 H 2.129366 3.444380 2.497126 4.301868 2.190624 21 O 3.888557 4.304421 4.529503 5.120580 3.085238 22 O 4.304483 3.888540 5.120644 4.529449 3.621586 23 H 3.483907 2.810516 4.024030 3.016112 4.104713 6 7 8 9 10 6 H 0.000000 7 H 1.770201 0.000000 8 C 2.184927 2.176050 0.000000 9 H 2.887457 2.269958 1.110602 0.000000 10 H 2.292452 2.887448 1.112408 1.770199 0.000000 11 C 2.698162 4.362891 3.464605 4.362836 2.698069 12 C 3.363394 4.597524 3.181024 4.252587 2.868714 13 C 2.868694 4.252582 3.491854 4.597456 3.363314 14 H 2.262264 3.795129 3.091738 3.795053 2.262123 15 H 3.315807 4.503733 4.104616 5.183275 4.200315 16 H 3.704022 5.409061 4.540702 5.409016 3.703953 17 C 3.322883 3.310961 1.499678 2.125472 2.129066 18 H 4.202081 4.210477 2.190624 2.518756 2.482086 19 C 2.129065 2.125473 2.574663 3.310952 3.322892 20 H 2.482092 2.518752 3.540525 4.210468 4.202092 21 O 2.310965 4.018032 3.621474 4.629964 3.268793 22 O 3.268939 4.630070 3.085271 4.018053 2.311003 23 H 4.200415 5.183370 3.517781 4.503792 3.315898 11 12 13 14 15 11 C 0.000000 12 C 2.289058 0.000000 13 C 2.289058 1.344711 0.000000 14 H 1.096585 3.045584 3.045584 0.000000 15 H 3.260209 2.245077 1.068019 3.954976 0.000000 16 H 1.098487 2.946271 2.946271 1.862752 3.845079 17 C 4.109576 2.896577 3.493970 4.089278 3.992428 18 H 4.557304 3.306600 4.204426 4.543369 4.810577 19 C 4.109670 3.494063 2.896621 4.089387 2.775992 20 H 4.557457 4.204547 3.306693 4.543544 2.932312 21 O 1.457041 2.261637 1.407060 2.084223 2.069253 22 O 1.457041 1.407060 2.261637 2.084222 3.323133 23 H 3.260209 1.068019 2.245077 3.954976 2.900034 16 17 18 19 20 16 H 0.000000 17 C 5.119207 0.000000 18 H 5.474742 1.089186 0.000000 19 C 5.119289 2.839171 3.927456 0.000000 20 H 5.474880 3.927456 5.015050 1.089186 0.000000 21 O 2.083541 4.155065 4.872075 3.262776 3.470696 22 O 2.083541 3.262729 3.470578 4.155184 4.872230 23 H 3.845077 2.776011 2.932283 3.992527 4.810688 21 22 23 21 O 0.000000 22 O 2.331492 0.000000 23 H 3.323133 2.069253 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7728265 0.9560828 0.9131673 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7803674024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525280503942E-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=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.00D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.81D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001088362 -0.000029327 0.000328978 2 6 -0.001088415 0.000029338 0.000329008 3 1 -0.000047072 0.000001752 0.000000158 4 1 -0.000047067 -0.000001752 0.000000153 5 6 -0.001846163 -0.000012307 0.000761445 6 1 -0.000151537 0.000025770 -0.000134022 7 1 0.000025903 -0.000006232 0.000130621 8 6 -0.001846630 0.000012335 0.000761698 9 1 0.000025802 0.000006146 0.000130646 10 1 -0.000151587 -0.000025657 -0.000133958 11 6 0.001262460 -0.000000081 0.000103681 12 6 0.003110398 -0.000004307 -0.001685341 13 6 0.003110423 0.000004404 -0.001685364 14 1 -0.000050443 0.000000006 -0.000033435 15 1 0.000266757 0.000001029 -0.000149329 16 1 0.000135044 -0.000000028 0.000166251 17 6 -0.003477370 0.000073709 0.001697772 18 1 -0.000489146 -0.000015887 0.000259626 19 6 -0.003477059 -0.000073765 0.001697615 20 1 -0.000489105 0.000015870 0.000259615 21 8 0.003023232 0.000007841 -0.001328260 22 8 0.003023188 -0.000007837 -0.001328237 23 1 0.000266748 -0.000001020 -0.000149321 ------------------------------------------------------------------- Cartesian Forces: Max 0.003477370 RMS 0.001141697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 22 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 5.66965 # 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 -2.076142 -0.730606 -0.668255 2 6 0 -2.076048 0.730972 -0.668038 3 1 0 -2.577336 -1.222974 -1.497885 4 1 0 -2.577176 1.223652 -1.497522 5 6 0 -0.801219 -0.771537 1.486128 6 1 0 0.245034 -1.145556 1.544288 7 1 0 -1.299978 -1.135852 2.408932 8 6 0 -0.801128 0.771097 1.486362 9 1 0 -1.299859 1.135189 2.409270 10 1 0 0.245166 1.144976 1.544653 11 6 0 2.410088 -0.000128 0.397514 12 6 0 0.922970 0.672478 -1.207694 13 6 0 0.922904 -0.672179 -1.207866 14 1 0 2.197991 -0.000255 1.473441 15 1 0 0.435274 -1.449680 -1.754114 16 1 0 3.471258 -0.000143 0.113732 17 6 0 -1.464384 1.419833 0.308199 18 1 0 -1.421863 2.508178 0.304996 19 6 0 -1.464565 -1.419836 0.307775 20 1 0 -1.422188 -2.508186 0.304249 21 8 0 1.773209 -1.165770 -0.201400 22 8 0 1.773322 1.165730 -0.201101 23 1 0 0.435417 1.450167 -1.753744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461578 0.000000 3 H 1.087156 2.181248 0.000000 4 H 2.181248 1.087156 2.446627 0.000000 5 C 2.503691 2.919444 3.501816 4.004619 0.000000 6 H 3.233479 3.715261 4.150492 4.778141 1.112617 7 H 3.199333 3.681719 4.111259 4.739080 1.110430 8 C 2.919443 2.503691 4.004618 3.501816 1.542634 9 H 3.681707 3.199326 4.739066 4.111252 2.176337 10 H 3.715272 3.233487 4.778153 4.150499 2.184347 11 C 4.668588 4.668546 5.473782 5.473719 3.477448 12 C 3.354744 3.047746 3.991127 3.555111 3.509228 13 C 3.047765 3.354692 3.555161 3.991070 3.200012 14 H 4.836164 4.836117 5.755655 5.755588 3.096820 15 H 2.829022 3.498791 3.031974 4.035765 3.533830 16 H 5.649666 5.649628 6.377940 6.377882 4.553304 17 C 2.439692 1.342274 3.388957 2.130122 2.574764 18 H 3.444563 2.129134 4.301976 2.496763 3.540735 19 C 1.342274 2.439692 2.130122 3.388958 1.499612 20 H 2.129134 3.444563 2.496762 4.301975 2.190522 21 O 3.901900 4.316499 4.539977 5.129827 3.103361 22 O 4.316560 3.901883 5.129891 4.539923 3.637032 23 H 3.498855 2.829038 4.035819 3.031943 4.118496 6 7 8 9 10 6 H 0.000000 7 H 1.770527 0.000000 8 C 2.184346 2.176336 0.000000 9 H 2.887332 2.271041 1.110430 0.000000 10 H 2.290532 2.887321 1.112617 1.770525 0.000000 11 C 2.704543 4.370385 3.477397 4.370333 2.704455 12 C 3.367232 4.614276 3.200028 4.270538 2.873689 13 C 2.873664 4.270530 3.509159 4.614210 3.367157 14 H 2.265121 3.794801 3.096751 3.794728 2.264983 15 H 3.317851 4.521121 4.118401 5.198654 4.201219 16 H 3.710389 5.415023 4.553264 5.414982 3.710324 17 C 3.321332 3.312346 1.499612 2.126639 2.127658 18 H 4.202875 4.209555 2.190522 2.515542 2.484765 19 C 2.127657 2.126640 2.574763 3.312336 3.321342 20 H 2.484771 2.515537 3.540735 4.209544 4.202887 21 O 2.320163 4.032271 3.636923 4.642603 3.274624 22 O 3.274765 4.642706 3.103395 4.032296 2.320205 23 H 4.201314 5.198747 3.533903 4.521182 3.317946 11 12 13 14 15 11 C 0.000000 12 C 2.289238 0.000000 13 C 2.289238 1.344657 0.000000 14 H 1.096633 3.044131 3.044131 0.000000 15 H 3.260459 2.244989 1.068025 3.952861 0.000000 16 H 1.098460 2.948281 2.948281 1.862799 3.848013 17 C 4.127444 2.925052 3.517685 4.097246 4.011974 18 H 4.580830 3.340100 4.230999 4.556407 4.832549 19 C 4.127537 3.517776 2.925093 4.097353 2.803866 20 H 4.580981 4.231118 3.340190 4.556580 2.967736 21 O 1.457063 2.261569 1.406992 2.084216 2.069202 22 O 1.457063 1.406992 2.261569 2.084215 3.323039 23 H 3.260459 1.068025 2.244989 3.952862 2.899847 16 17 18 19 20 16 H 0.000000 17 C 5.139525 0.000000 18 H 5.501899 1.089180 0.000000 19 C 5.139605 2.839669 3.928247 0.000000 20 H 5.502035 3.928247 5.016363 1.089180 0.000000 21 O 2.083594 4.174571 4.895183 3.287399 3.502617 22 O 2.083594 3.287354 3.502501 4.174688 4.895336 23 H 3.848012 2.803886 2.967708 4.012071 4.832659 21 22 23 21 O 0.000000 22 O 2.331500 0.000000 23 H 3.323039 2.069202 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695010 0.9477022 0.9063206 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2455696126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000384 0.000000 0.000224 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532121451853E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001104830 -0.000023137 0.000347890 2 6 -0.001104873 0.000023143 0.000347913 3 1 -0.000056887 0.000001428 0.000007226 4 1 -0.000056883 -0.000001428 0.000007222 5 6 -0.001726513 -0.000010621 0.000684707 6 1 -0.000143914 0.000021893 -0.000100107 7 1 -0.000001027 -0.000005307 0.000108401 8 6 -0.001726932 0.000010656 0.000684933 9 1 -0.000001118 0.000005237 0.000108422 10 1 -0.000143957 -0.000021795 -0.000100047 11 6 0.001195055 -0.000000073 0.000071276 12 6 0.002732790 -0.000002931 -0.001408092 13 6 0.002732813 0.000002998 -0.001408118 14 1 -0.000043614 0.000000005 -0.000036367 15 1 0.000235510 0.000000875 -0.000126136 16 1 0.000123573 -0.000000024 0.000152054 17 6 -0.003012815 0.000046994 0.001425090 18 1 -0.000409996 -0.000016442 0.000212154 19 6 -0.003012540 -0.000047037 0.001424965 20 1 -0.000409960 0.000016430 0.000212146 21 8 0.002850333 0.000001207 -0.001244714 22 8 0.002850282 -0.000001202 -0.001244689 23 1 0.000235503 -0.000000867 -0.000126130 ------------------------------------------------------------------- Cartesian Forces: Max 0.003012815 RMS 0.001022855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 23 Step number 1 out of a maximum of 20 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 5.92735 # 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 -2.081556 -0.730632 -0.666645 2 6 0 -2.081462 0.730998 -0.666428 3 1 0 -2.580951 -1.222931 -1.497424 4 1 0 -2.580791 1.223609 -1.497061 5 6 0 -0.809267 -0.771531 1.489215 6 1 0 0.237926 -1.144625 1.539372 7 1 0 -1.301083 -1.136354 2.415356 8 6 0 -0.809179 0.771091 1.489451 9 1 0 -1.300968 1.135688 2.415695 10 1 0 0.238055 1.144051 1.539741 11 6 0 2.415699 -0.000128 0.397782 12 6 0 0.935323 0.672456 -1.213905 13 6 0 0.935258 -0.672156 -1.214077 14 1 0 2.195590 -0.000255 1.472152 15 1 0 0.447774 -1.449591 -1.760567 16 1 0 3.478904 -0.000144 0.121851 17 6 0 -1.477861 1.420009 0.314538 18 1 0 -1.443272 2.508628 0.316003 19 6 0 -1.478041 -1.420013 0.314113 20 1 0 -1.443594 -2.508637 0.315255 21 8 0 1.783189 -1.165793 -0.205748 22 8 0 1.783302 1.165753 -0.205448 23 1 0 0.447917 1.450078 -1.760197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461630 0.000000 3 H 1.087174 2.181257 0.000000 4 H 2.181257 1.087174 2.446541 0.000000 5 C 2.503623 2.919396 3.501805 4.004589 0.000000 6 H 3.227677 3.709862 4.144192 4.772172 1.112802 7 H 3.205071 3.686921 4.117694 4.744901 1.110277 8 C 2.919395 2.503623 4.004588 3.501805 1.542623 9 H 3.686908 3.205063 4.744886 4.117686 2.176607 10 H 3.709874 3.227685 4.772187 4.144199 2.183779 11 C 4.678883 4.678841 5.482113 5.482051 3.490945 12 C 3.371900 3.066619 4.004630 3.570295 3.526408 13 C 3.066638 3.371849 3.570345 4.004574 3.218856 14 H 4.837550 4.837503 5.755751 5.755683 3.102310 15 H 2.847995 3.514135 3.048573 4.048165 3.549789 16 H 5.663396 5.663358 6.390548 6.390489 4.566523 17 C 2.439759 1.342149 3.388974 2.130004 2.574827 18 H 3.444678 2.128949 4.302019 2.496483 3.540881 19 C 1.342149 2.439759 2.130004 3.388975 1.499550 20 H 2.128949 3.444679 2.496482 4.302019 2.190454 21 O 3.916382 4.329616 4.551639 5.140142 3.122367 22 O 4.329677 3.916365 5.140206 4.551584 3.653269 23 H 3.514198 2.848011 4.048219 3.048541 4.132160 6 7 8 9 10 6 H 0.000000 7 H 1.770865 0.000000 8 C 2.183779 2.176607 0.000000 9 H 2.887207 2.272042 1.110277 0.000000 10 H 2.288676 2.887194 1.112801 1.770863 0.000000 11 C 2.712158 4.379050 3.490896 4.379002 2.712075 12 C 3.371748 4.630857 3.218874 4.288307 2.879435 13 C 2.879406 4.288296 3.526342 4.630794 3.371678 14 H 2.268601 3.795665 3.102243 3.795597 2.268468 15 H 3.320638 4.538166 4.132067 5.213725 4.202736 16 H 3.717948 5.422122 4.566485 5.422085 3.717888 17 C 3.319863 3.313560 1.499551 2.127673 2.126415 18 H 4.203489 4.208729 2.190454 2.512752 2.487261 19 C 2.126415 2.127674 2.574827 3.313549 3.319875 20 H 2.487267 2.512746 3.540881 4.208716 4.203503 21 O 2.331036 4.047689 3.653162 4.656265 3.281699 22 O 3.281834 4.656365 3.122403 4.047717 2.331082 23 H 4.202825 5.213816 3.549863 4.538228 3.320735 11 12 13 14 15 11 C 0.000000 12 C 2.289414 0.000000 13 C 2.289414 1.344613 0.000000 14 H 1.096685 3.042321 3.042321 0.000000 15 H 3.260696 2.244911 1.068034 3.950431 0.000000 16 H 1.098427 2.950667 2.950667 1.862849 3.851251 17 C 4.145302 2.952698 3.540757 4.105053 4.030971 18 H 4.603499 3.371922 4.256282 4.568642 4.853421 19 C 4.145393 3.540846 2.952739 4.105159 2.830890 20 H 4.603648 4.256399 3.372011 4.568813 3.001314 21 O 1.457083 2.261508 1.406909 2.084203 2.069139 22 O 1.457083 1.406909 2.261508 2.084202 3.322958 23 H 3.260696 1.068034 2.244911 3.950431 2.899669 16 17 18 19 20 16 H 0.000000 17 C 5.159794 0.000000 18 H 5.528060 1.089169 0.000000 19 C 5.159873 2.840022 3.928795 0.000000 20 H 5.528194 3.928795 5.017265 1.089169 0.000000 21 O 2.083628 4.194224 4.917687 3.312175 3.533667 22 O 2.083628 3.312131 3.533554 4.194340 4.917838 23 H 3.851250 2.830910 3.001288 4.031067 4.853529 21 22 23 21 O 0.000000 22 O 2.331546 0.000000 23 H 3.322958 2.069139 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664987 0.9392302 0.8992957 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7057824315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000410 0.000000 0.000230 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538194855391E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-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 -0.001114243 -0.000017505 0.000357692 2 6 -0.001114281 0.000017509 0.000357709 3 1 -0.000065536 0.000001156 0.000012990 4 1 -0.000065532 -0.000001157 0.000012986 5 6 -0.001599344 -0.000008851 0.000607251 6 1 -0.000134561 0.000018267 -0.000072151 7 1 -0.000021781 -0.000004451 0.000089452 8 6 -0.001599718 0.000008889 0.000607452 9 1 -0.000021865 0.000004393 0.000089472 10 1 -0.000134599 -0.000018183 -0.000072097 11 6 0.001132383 -0.000000063 0.000041525 12 6 0.002397336 -0.000001918 -0.001168468 13 6 0.002397363 0.000001958 -0.001168488 14 1 -0.000034927 0.000000004 -0.000038265 15 1 0.000206823 0.000000710 -0.000105196 16 1 0.000112676 -0.000000022 0.000136485 17 6 -0.002598908 0.000029396 0.001184976 18 1 -0.000340544 -0.000015063 0.000170977 19 6 -0.002598668 -0.000029425 0.001184875 20 1 -0.000340513 0.000015054 0.000170971 21 8 0.002665837 -0.000002644 -0.001147497 22 8 0.002665788 0.000002650 -0.001147460 23 1 0.000206815 -0.000000705 -0.000105190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665837 RMS 0.000915038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 24 Step number 1 out of a maximum of 20 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 6.18505 # 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 -2.087671 -0.730652 -0.664776 2 6 0 -2.087577 0.731018 -0.664559 3 1 0 -2.585523 -1.222892 -1.496537 4 1 0 -2.585363 1.223570 -1.496175 5 6 0 -0.817629 -0.771528 1.492283 6 1 0 0.230360 -1.143737 1.535415 7 1 0 -1.303379 -1.136808 2.421281 8 6 0 -0.817542 0.771089 1.492519 9 1 0 -1.303269 1.136138 2.421620 10 1 0 0.230487 1.143167 1.535787 11 6 0 2.421695 -0.000129 0.397928 12 6 0 0.947533 0.672438 -1.219690 13 6 0 0.947467 -0.672138 -1.219862 14 1 0 2.193480 -0.000255 1.470661 15 1 0 0.460119 -1.449507 -1.766584 16 1 0 3.486893 -0.000146 0.129958 17 6 0 -1.490947 1.420131 0.320447 18 1 0 -1.463256 2.508922 0.325941 19 6 0 -1.491126 -1.420135 0.320022 20 1 0 -1.463577 -2.508931 0.325193 21 8 0 1.793666 -1.165831 -0.210234 22 8 0 1.793778 1.165790 -0.209935 23 1 0 0.460261 1.449995 -1.766214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461670 0.000000 3 H 1.087191 2.181262 0.000000 4 H 2.181262 1.087191 2.446462 0.000000 5 C 2.503514 2.919311 3.501746 4.004520 0.000000 6 H 3.222538 3.705054 4.138623 4.766862 1.112961 7 H 3.209957 3.691361 4.123179 4.749877 1.110144 8 C 2.919311 2.503513 4.004519 3.501746 1.542617 9 H 3.691346 3.209948 4.749859 4.123170 2.176857 10 H 3.705068 3.222547 4.766879 4.138631 2.183231 11 C 4.690137 4.690095 5.491482 5.491420 3.505123 12 C 3.389550 3.086016 4.018881 3.586299 3.543392 13 C 3.086035 3.389499 3.586349 4.018824 3.237464 14 H 4.839610 4.839564 5.756559 5.756492 3.108393 15 H 2.867397 3.529859 3.065976 4.061209 3.565460 16 H 5.678116 5.678079 6.404282 6.404223 4.580379 17 C 2.439797 1.342043 3.388967 2.129905 2.574865 18 H 3.444743 2.128805 4.302017 2.496270 3.540980 19 C 1.342043 2.439797 2.129905 3.388967 1.499495 20 H 2.128805 3.444743 2.496269 4.302017 2.190415 21 O 3.932018 4.343788 4.564551 5.151579 3.142117 22 O 4.343849 3.932001 5.151643 4.564496 3.670176 23 H 3.529921 2.867412 4.061262 3.065944 4.145596 6 7 8 9 10 6 H 0.000000 7 H 1.771203 0.000000 8 C 2.183231 2.176857 0.000000 9 H 2.887076 2.272947 1.110144 0.000000 10 H 2.286904 2.887062 1.112960 1.771202 0.000000 11 C 2.720967 4.388869 3.505077 4.388825 2.720890 12 C 3.376896 4.647219 3.237483 4.305841 2.885895 13 C 2.885862 4.305827 3.543328 4.647157 3.376832 14 H 2.272792 3.797822 3.108328 3.797758 2.272663 15 H 3.324075 4.554768 4.145505 5.228398 4.204800 16 H 3.726676 5.430365 4.580343 5.430332 3.726621 17 C 3.318504 3.314608 1.499495 2.128569 2.125346 18 H 4.203936 4.208011 2.190415 2.510379 2.489534 19 C 2.125345 2.128571 2.574864 3.314595 3.318516 20 H 2.489541 2.510372 3.540980 4.207997 4.203951 21 O 2.343438 4.064160 3.670072 4.670837 3.289922 22 O 3.290051 4.670935 3.142154 4.064192 2.343488 23 H 4.204884 5.228488 3.565535 4.554832 3.324176 11 12 13 14 15 11 C 0.000000 12 C 2.289582 0.000000 13 C 2.289582 1.344577 0.000000 14 H 1.096740 3.040212 3.040212 0.000000 15 H 3.260919 2.244843 1.068043 3.947737 0.000000 16 H 1.098388 2.953349 2.953349 1.862901 3.854722 17 C 4.163161 2.979471 3.563146 4.112845 4.049343 18 H 4.625296 3.401992 4.280215 4.580182 4.873109 19 C 4.163251 3.563233 2.979510 4.112950 2.856946 20 H 4.625442 4.280330 3.402078 4.580352 3.032905 21 O 1.457101 2.261454 1.406817 2.084185 2.069069 22 O 1.457101 1.406816 2.261454 2.084184 3.322888 23 H 3.260918 1.068043 2.244843 3.947737 2.899502 16 17 18 19 20 16 H 0.000000 17 C 5.179997 0.000000 18 H 5.553180 1.089157 0.000000 19 C 5.180074 2.840266 3.929160 0.000000 20 H 5.553312 3.929161 5.017853 1.089157 0.000000 21 O 2.083644 4.213965 4.939517 3.337020 3.563738 22 O 2.083644 3.336977 3.563627 4.214079 4.939666 23 H 3.854721 2.856966 3.032879 4.049437 4.873216 21 22 23 21 O 0.000000 22 O 2.331621 0.000000 23 H 3.322888 2.069068 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7638320 0.9306888 0.8921069 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1620786459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000433 0.000000 0.000233 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543582306552E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001114590 -0.000012501 0.000358863 2 6 -0.001114621 0.000012505 0.000358875 3 1 -0.000072759 0.000000922 0.000017485 4 1 -0.000072755 -0.000000923 0.000017481 5 6 -0.001466931 -0.000007111 0.000529900 6 1 -0.000124062 0.000014947 -0.000049981 7 1 -0.000036680 -0.000003663 0.000073324 8 6 -0.001467266 0.000007154 0.000530080 9 1 -0.000036756 0.000003616 0.000073342 10 1 -0.000124095 -0.000014876 -0.000049930 11 6 0.001074286 -0.000000056 0.000014167 12 6 0.002099745 -0.000001158 -0.000961682 13 6 0.002099771 0.000001180 -0.000961704 14 1 -0.000024897 0.000000004 -0.000039042 15 1 0.000180778 0.000000550 -0.000086545 16 1 0.000102646 -0.000000018 0.000119947 17 6 -0.002234389 0.000018320 0.000976210 18 1 -0.000280676 -0.000012591 0.000135920 19 6 -0.002234180 -0.000018336 0.000976130 20 1 -0.000280650 0.000012584 0.000135915 21 8 0.002473680 -0.000004414 -0.001041126 22 8 0.002473629 0.000004414 -0.001041090 23 1 0.000180771 -0.000000547 -0.000086539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473680 RMS 0.000817301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 25 Step number 1 out of a maximum of 20 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 6.44275 # 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 -2.094523 -0.730666 -0.662657 2 6 0 -2.094430 0.731033 -0.662440 3 1 0 -2.591127 -1.222856 -1.495215 4 1 0 -2.590967 1.223534 -1.494854 5 6 0 -0.826235 -0.771528 1.495277 6 1 0 0.222425 -1.142899 1.532335 7 1 0 -1.306762 -1.137209 2.426697 8 6 0 -0.826150 0.771088 1.495515 9 1 0 -1.306657 1.136536 2.427038 10 1 0 0.222548 1.142333 1.532711 11 6 0 2.428114 -0.000129 0.397930 12 6 0 0.959588 0.672424 -1.225033 13 6 0 0.959523 -0.672124 -1.225206 14 1 0 2.191857 -0.000255 1.468976 15 1 0 0.472263 -1.449431 -1.772114 16 1 0 3.495227 -0.000147 0.137877 17 6 0 -1.503631 1.420215 0.325904 18 1 0 -1.481799 2.509103 0.334797 19 6 0 -1.503809 -1.420218 0.325479 20 1 0 -1.482118 -2.509113 0.334048 21 8 0 1.804586 -1.165877 -0.214794 22 8 0 1.804698 1.165837 -0.214494 23 1 0 0.472405 1.449919 -1.771744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461699 0.000000 3 H 1.087207 2.181262 0.000000 4 H 2.181262 1.087207 2.446390 0.000000 5 C 2.503379 2.919203 3.501655 4.004426 0.000000 6 H 3.218101 3.700874 4.133828 4.762252 1.113094 7 H 3.214025 3.695066 4.127751 4.754035 1.110033 8 C 2.919203 2.503379 4.004426 3.501655 1.542616 9 H 3.695050 3.214014 4.754015 4.127742 2.177082 10 H 3.700890 3.218111 4.762271 4.133837 2.182707 11 C 4.702423 4.702381 5.501986 5.501923 3.519945 12 C 3.407715 3.105957 4.033939 3.603188 3.560091 13 C 3.105976 3.407665 3.603238 4.033882 3.255740 14 H 4.842563 4.842517 5.758309 5.758242 3.115194 15 H 2.887197 3.545943 3.084213 4.074922 3.580712 16 H 5.693841 5.693803 6.419168 6.419109 4.594845 17 C 2.439815 1.341953 3.388945 2.129822 2.574885 18 H 3.444772 2.128693 4.301985 2.496110 3.541047 19 C 1.341953 2.439815 2.129822 3.388945 1.499445 20 H 2.128693 3.444772 2.496109 4.301985 2.190397 21 O 3.948803 4.359011 4.578758 5.164177 3.162448 22 O 4.359071 3.948786 5.164241 4.578703 3.687616 23 H 3.546004 2.887212 4.074975 3.084180 4.158692 6 7 8 9 10 6 H 0.000000 7 H 1.771533 0.000000 8 C 2.182707 2.177082 0.000000 9 H 2.886937 2.273745 1.110033 0.000000 10 H 2.285232 2.886922 1.113093 1.771531 0.000000 11 C 2.730909 4.399790 3.519901 4.399750 2.730836 12 C 3.382586 4.663287 3.255761 4.323064 2.892956 13 C 2.892918 4.323048 3.560029 4.663229 3.382527 14 H 2.277787 3.801346 3.115131 3.801286 2.277662 15 H 3.328027 4.570824 4.158604 5.242581 4.207311 16 H 3.736527 5.439735 4.594811 5.439706 3.736476 17 C 3.317272 3.315495 1.499445 2.129327 2.124452 18 H 4.204235 4.207408 2.190397 2.508403 2.491557 19 C 2.124451 2.129329 2.574885 3.315481 3.317286 20 H 2.491565 2.508396 3.541047 4.207392 4.204252 21 O 2.357164 4.081518 3.687515 4.686173 3.299159 22 O 3.299282 4.686267 3.162487 4.081554 2.357218 23 H 4.207390 5.242669 3.580787 4.570890 3.328131 11 12 13 14 15 11 C 0.000000 12 C 2.289739 0.000000 13 C 2.289739 1.344548 0.000000 14 H 1.096794 3.037872 3.037872 0.000000 15 H 3.261123 2.244783 1.068053 3.944842 0.000000 16 H 1.098343 2.956238 2.956238 1.862955 3.858342 17 C 4.181051 3.005336 3.584822 4.120798 4.067026 18 H 4.646251 3.430281 4.302774 4.591185 4.891567 19 C 4.181139 3.584908 3.005374 4.120902 2.881945 20 H 4.646396 4.302887 3.430365 4.591353 3.062425 21 O 1.457116 2.261406 1.406718 2.084163 2.068994 22 O 1.457116 1.406718 2.261406 2.084162 3.322828 23 H 3.261123 1.068053 2.244783 3.944842 2.899350 16 17 18 19 20 16 H 0.000000 17 C 5.200131 0.000000 18 H 5.577266 1.089144 0.000000 19 C 5.200208 2.840433 3.929394 0.000000 20 H 5.577397 3.929394 5.018216 1.089144 0.000000 21 O 2.083644 4.233737 4.960630 3.361854 3.592761 22 O 2.083644 3.361812 3.592652 4.233848 4.960777 23 H 3.858341 2.881966 3.062400 4.067118 4.891671 21 22 23 21 O 0.000000 22 O 2.331714 0.000000 23 H 3.322828 2.068993 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615157 0.9221024 0.8847719 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6158085731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000452 0.000000 0.000234 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548358133000E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001104575 -0.000008265 0.000352350 2 6 -0.001104598 0.000008268 0.000352356 3 1 -0.000078360 0.000000716 0.000020789 4 1 -0.000078356 -0.000000717 0.000020785 5 6 -0.001331816 -0.000005529 0.000453563 6 1 -0.000112948 0.000011994 -0.000033255 7 1 -0.000046218 -0.000002944 0.000059606 8 6 -0.001332118 0.000005577 0.000453725 9 1 -0.000046286 0.000002906 0.000059621 10 1 -0.000112977 -0.000011933 -0.000033207 11 6 0.001020517 -0.000000052 -0.000010915 12 6 0.001836017 -0.000000582 -0.000783487 13 6 0.001836045 0.000000587 -0.000783513 14 1 -0.000014066 0.000000004 -0.000038658 15 1 0.000157329 0.000000404 -0.000070101 16 1 0.000093716 -0.000000016 0.000102888 17 6 -0.001917299 0.000011706 0.000797074 18 1 -0.000230039 -0.000009728 0.000106655 19 6 -0.001917119 -0.000011712 0.000797010 20 1 -0.000230016 0.000009723 0.000106651 21 8 0.002277949 -0.000004764 -0.000929937 22 8 0.002277896 0.000004760 -0.000929902 23 1 0.000157323 -0.000000403 -0.000070097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277949 RMS 0.000728819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 26 Step number 1 out of a maximum of 20 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 6.70045 # 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 -2.102134 -0.730677 -0.660306 2 6 0 -2.102041 0.731044 -0.660089 3 1 0 -2.597821 -1.222824 -1.493457 4 1 0 -2.597661 1.223501 -1.493096 5 6 0 -0.835006 -0.771528 1.498141 6 1 0 0.214215 -1.142118 1.530003 7 1 0 -1.311082 -1.137555 2.431602 8 6 0 -0.834924 0.771089 1.498380 9 1 0 -1.310983 1.136878 2.431943 10 1 0 0.214335 1.141557 1.530383 11 6 0 2.435000 -0.000129 0.397766 12 6 0 0.971475 0.672413 -1.229914 13 6 0 0.971410 -0.672112 -1.230087 14 1 0 2.190932 -0.000254 1.467112 15 1 0 0.484165 -1.449363 -1.777111 16 1 0 3.503912 -0.000148 0.145417 17 6 0 -1.515920 1.420272 0.330900 18 1 0 -1.498940 2.509208 0.342589 19 6 0 -1.516097 -1.420276 0.330474 20 1 0 -1.499258 -2.509217 0.341839 21 8 0 1.815892 -1.165928 -0.219359 22 8 0 1.816004 1.165888 -0.219059 23 1 0 0.484307 1.449850 -1.776740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461721 0.000000 3 H 1.087223 2.181261 0.000000 4 H 2.181261 1.087223 2.446325 0.000000 5 C 2.503234 2.919085 3.501549 4.004322 0.000000 6 H 3.214376 3.697334 4.129815 4.758353 1.113201 7 H 3.217330 3.698084 4.131472 4.757428 1.109942 8 C 2.919084 2.503234 4.004321 3.501549 1.542618 9 H 3.698066 3.217318 4.757406 4.131461 2.177281 10 H 3.697352 3.214387 4.758374 4.129825 2.182213 11 C 4.715803 4.715762 5.513710 5.513647 3.535367 12 C 3.426396 3.126442 4.049846 3.621007 3.576399 13 C 3.126461 3.426346 3.621058 4.049789 3.273569 14 H 4.846632 4.846586 5.761233 5.761166 3.122840 15 H 2.907354 3.562355 3.103292 4.089318 3.595407 16 H 5.710571 5.710534 6.435216 6.435156 4.609892 17 C 2.439820 1.341876 3.388915 2.129751 2.574895 18 H 3.444778 2.128606 4.301937 2.495990 3.541093 19 C 1.341876 2.439820 2.129751 3.388915 1.499402 20 H 2.128605 3.444778 2.495989 4.301937 2.190395 21 O 3.966712 4.375265 4.594282 5.177956 3.183177 22 O 4.375324 3.966695 5.178019 4.594227 3.705430 23 H 3.562415 2.907368 4.089370 3.103258 4.171326 6 7 8 9 10 6 H 0.000000 7 H 1.771844 0.000000 8 C 2.182213 2.177281 0.000000 9 H 2.886788 2.274432 1.109943 0.000000 10 H 2.283674 2.886770 1.113200 1.771843 0.000000 11 C 2.741894 4.411729 3.535326 4.411694 2.741827 12 C 3.388674 4.678969 3.273592 4.339878 2.900447 13 C 2.900405 4.339859 3.576340 4.678913 3.388621 14 H 2.283685 3.806284 3.122780 3.806229 2.283565 15 H 3.332308 4.586219 4.171240 5.256171 4.210128 16 H 3.747437 5.450184 4.609861 5.450160 3.747390 17 C 3.316181 3.316231 1.499402 2.129952 2.123729 18 H 4.204406 4.206916 2.190395 2.506795 2.493319 19 C 2.123728 2.129953 2.574895 3.316215 3.316197 20 H 2.493328 2.506786 3.541093 4.206898 4.204425 21 O 2.371962 4.099557 3.705332 4.702091 3.309239 22 O 3.309356 4.702182 3.183218 4.099597 2.372020 23 H 4.210202 5.256256 3.595483 4.586287 3.332415 11 12 13 14 15 11 C 0.000000 12 C 2.289882 0.000000 13 C 2.289882 1.344525 0.000000 14 H 1.096846 3.035376 3.035376 0.000000 15 H 3.261307 2.244733 1.068064 3.941821 0.000000 16 H 1.098296 2.959242 2.959242 1.863007 3.862021 17 C 4.199021 3.030275 3.605768 4.129119 4.083975 18 H 4.666444 3.456810 4.323973 4.601860 4.908780 19 C 4.199108 3.605852 3.030312 4.129222 2.905823 20 H 4.666587 4.324084 3.456893 4.602025 3.089856 21 O 1.457129 2.261362 1.406618 2.084139 2.068918 22 O 1.457129 1.406618 2.261362 2.084138 3.322778 23 H 3.261306 1.068064 2.244733 3.941821 2.899213 16 17 18 19 20 16 H 0.000000 17 C 5.220222 0.000000 18 H 5.600382 1.089131 0.000000 19 C 5.220297 2.840548 3.929540 0.000000 20 H 5.600511 3.929540 5.018426 1.089131 0.000000 21 O 2.083631 4.253491 4.981016 3.386614 3.620716 22 O 2.083631 3.386574 3.620609 4.253601 4.981161 23 H 3.862020 2.905844 3.089832 4.084065 4.908882 21 22 23 21 O 0.000000 22 O 2.331816 0.000000 23 H 3.322778 2.068918 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7595665 0.9134969 0.8773107 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0685478851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000466 0.000000 0.000231 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552589597444E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001083779 -0.000004874 0.000339418 2 6 -0.001083796 0.000004878 0.000339419 3 1 -0.000082243 0.000000546 0.000023023 4 1 -0.000082239 -0.000000548 0.000023019 5 6 -0.001196626 -0.000004197 0.000379215 6 1 -0.000101665 0.000009449 -0.000021471 7 1 -0.000051038 -0.000002289 0.000047948 8 6 -0.001196899 0.000004247 0.000379362 9 1 -0.000051101 0.000002258 0.000047960 10 1 -0.000101692 -0.000009397 -0.000021426 11 6 0.000970708 -0.000000044 -0.000033705 12 6 0.001602437 -0.000000146 -0.000630110 13 6 0.001602464 0.000000135 -0.000630131 14 1 -0.000002969 0.000000003 -0.000037137 15 1 0.000136359 0.000000277 -0.000055726 16 1 0.000086031 -0.000000014 0.000085775 17 6 -0.001644866 0.000007953 0.000645338 18 1 -0.000188027 -0.000006981 0.000082700 19 6 -0.001644714 -0.000007950 0.000645287 20 1 -0.000188008 0.000006978 0.000082697 21 8 0.002082679 -0.000004273 -0.000817882 22 8 0.002082630 0.000004264 -0.000817849 23 1 0.000136353 -0.000000277 -0.000055722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082679 RMS 0.000648875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 27 Step number 1 out of a maximum of 20 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 6.95816 # 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 -2.110509 -0.730685 -0.657748 2 6 0 -2.110416 0.731051 -0.657531 3 1 0 -2.605639 -1.222794 -1.491273 4 1 0 -2.605478 1.223472 -1.490911 5 6 0 -0.843856 -0.771531 1.500810 6 1 0 0.205833 -1.141398 1.528242 7 1 0 -1.316145 -1.137844 2.435996 8 6 0 -0.843776 0.771092 1.501050 9 1 0 -1.316051 1.137165 2.436338 10 1 0 0.205951 1.140841 1.528625 11 6 0 2.442398 -0.000130 0.397412 12 6 0 0.983179 0.672404 -1.234310 13 6 0 0.983114 -0.672104 -1.234483 14 1 0 2.190926 -0.000254 1.465090 15 1 0 0.495787 -1.449302 -1.781527 16 1 0 3.512962 -0.000149 0.152381 17 6 0 -1.527839 1.420313 0.335434 18 1 0 -1.514778 2.509265 0.349367 19 6 0 -1.528015 -1.420316 0.335007 20 1 0 -1.515094 -2.509274 0.348617 21 8 0 1.827522 -1.165980 -0.223860 22 8 0 1.827634 1.165939 -0.223560 23 1 0 0.495928 1.449790 -1.781156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461736 0.000000 3 H 1.087239 2.181258 0.000000 4 H 2.181258 1.087239 2.446267 0.000000 5 C 2.503088 2.918965 3.501439 4.004216 0.000000 6 H 3.211337 3.694412 4.126557 4.755142 1.113285 7 H 3.219945 3.700479 4.134423 4.760126 1.109872 8 C 2.918965 2.503088 4.004215 3.501439 1.542623 9 H 3.700459 3.219933 4.760102 4.134412 2.177452 10 H 3.694432 3.211349 4.755165 4.126568 2.181751 11 C 4.730332 4.730291 5.526728 5.526665 3.551340 12 C 3.445575 3.147450 4.066623 3.639777 3.592198 13 C 3.147469 3.445526 3.639829 4.066566 3.290826 14 H 4.852043 4.851997 5.765564 5.765496 3.131461 15 H 2.927810 3.579051 3.123203 4.104391 3.609398 16 H 5.728300 5.728263 6.452421 6.452361 4.625490 17 C 2.439816 1.341810 3.388882 2.129692 2.574900 18 H 3.444771 2.128537 4.301883 2.495899 3.541126 19 C 1.341810 2.439817 2.129692 3.388883 1.499364 20 H 2.128537 3.444771 2.495899 4.301883 2.190403 21 O 3.985703 4.392511 4.611126 5.192917 3.204113 22 O 4.392570 3.985686 5.192981 4.611070 3.723453 23 H 3.579110 2.927823 4.104444 3.123168 4.183370 6 7 8 9 10 6 H 0.000000 7 H 1.772131 0.000000 8 C 2.181751 2.177452 0.000000 9 H 2.886627 2.275009 1.109872 0.000000 10 H 2.282240 2.886608 1.113284 1.772130 0.000000 11 C 2.753814 4.424576 3.551301 4.424545 2.753753 12 C 3.394972 4.694149 3.290850 4.356158 2.908148 13 C 2.908101 4.356136 3.592141 4.694096 3.394925 14 H 2.290588 3.812653 3.131403 3.812602 2.290472 15 H 3.336683 4.600827 4.183287 5.269056 4.213070 16 H 3.759327 5.461641 4.625460 5.461621 3.759285 17 C 3.315234 3.316828 1.499364 2.130452 2.123168 18 H 4.204473 4.206529 2.190403 2.505514 2.494823 19 C 2.123166 2.130454 2.574900 3.316810 3.315252 20 H 2.494834 2.505505 3.541126 4.206509 4.204493 21 O 2.387538 4.118042 3.723358 4.718387 3.319958 22 O 3.320068 4.718475 3.204155 4.118086 2.387601 23 H 4.213138 5.269140 3.609475 4.600898 3.336793 11 12 13 14 15 11 C 0.000000 12 C 2.290008 0.000000 13 C 2.290009 1.344508 0.000000 14 H 1.096893 3.032801 3.032801 0.000000 15 H 3.261468 2.244691 1.068075 3.938751 0.000000 16 H 1.098247 2.962270 2.962270 1.863057 3.865669 17 C 4.217142 3.054288 3.625980 4.138037 4.100156 18 H 4.686002 3.481649 4.343864 4.612458 4.924768 19 C 4.217228 3.626063 3.054324 4.138138 2.928538 20 H 4.686143 4.343973 3.481730 4.612622 3.115236 21 O 1.457141 2.261323 1.406519 2.084114 2.068845 22 O 1.457141 1.406519 2.261323 2.084113 3.322735 23 H 3.261468 1.068075 2.244691 3.938751 2.899092 16 17 18 19 20 16 H 0.000000 17 C 5.240315 0.000000 18 H 5.622645 1.089120 0.000000 19 C 5.240389 2.840629 3.929630 0.000000 20 H 5.622772 3.929630 5.018539 1.089120 0.000000 21 O 2.083609 4.273192 5.000698 3.411253 3.647637 22 O 2.083609 3.411214 3.647531 4.273300 5.000841 23 H 3.865668 2.928559 3.115213 4.100245 4.924869 21 22 23 21 O 0.000000 22 O 2.331919 0.000000 23 H 3.322735 2.068844 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7580036 0.9048983 0.8697446 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5220381108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000475 0.000000 0.000223 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556337279907E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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 -0.001052722 -0.000002367 0.000321507 2 6 -0.001052734 0.000002373 0.000321503 3 1 -0.000084426 0.000000412 0.000024339 4 1 -0.000084422 -0.000000413 0.000024335 5 6 -0.001063889 -0.000003155 0.000307829 6 1 -0.000090562 0.000007332 -0.000013985 7 1 -0.000051912 -0.000001722 0.000038047 8 6 -0.001064138 0.000003208 0.000307962 9 1 -0.000051970 0.000001695 0.000038059 10 1 -0.000090587 -0.000007286 -0.000013943 11 6 0.000924361 -0.000000039 -0.000054088 12 6 0.001395641 0.000000188 -0.000498203 13 6 0.001395666 -0.000000211 -0.000498222 14 1 0.000007898 0.000000002 -0.000034588 15 1 0.000117680 0.000000175 -0.000043222 16 1 0.000079625 -0.000000011 0.000069075 17 6 -0.001413429 0.000005886 0.000518340 18 1 -0.000153827 -0.000004667 0.000063473 19 6 -0.001413303 -0.000005876 0.000518301 20 1 -0.000153811 0.000004666 0.000063471 21 8 0.001891615 -0.000003404 -0.000708400 22 8 0.001891570 0.000003390 -0.000708370 23 1 0.000117674 -0.000000177 -0.000043218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891615 RMS 0.000576834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 28 Step number 1 out of a maximum of 20 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 7.21586 # 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 -2.119641 -0.730690 -0.655012 2 6 0 -2.119548 0.731056 -0.654795 3 1 0 -2.614595 -1.222769 -1.488680 4 1 0 -2.614434 1.223446 -1.488319 5 6 0 -0.852694 -0.771533 1.503214 6 1 0 0.197387 -1.140741 1.526836 7 1 0 -1.321724 -1.138082 2.439885 8 6 0 -0.852616 0.771095 1.503455 9 1 0 -1.321635 1.137399 2.440228 10 1 0 0.197501 1.140189 1.527224 11 6 0 2.450359 -0.000130 0.396845 12 6 0 0.994678 0.672397 -1.238191 13 6 0 0.994614 -0.672097 -1.238364 14 1 0 2.192059 -0.000254 1.462934 15 1 0 0.507085 -1.449250 -1.785316 16 1 0 3.522396 -0.000150 0.158572 17 6 0 -1.539432 1.420343 0.339516 18 1 0 -1.529456 2.509294 0.355205 19 6 0 -1.539607 -1.420347 0.339089 20 1 0 -1.529771 -2.509304 0.354455 21 8 0 1.839417 -1.166029 -0.228230 22 8 0 1.839528 1.165988 -0.227930 23 1 0 0.507225 1.449738 -1.784944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461746 0.000000 3 H 1.087255 2.181254 0.000000 4 H 2.181254 1.087255 2.446215 0.000000 5 C 2.502950 2.918851 3.501333 4.004115 0.000000 6 H 3.208928 3.692062 4.123992 4.752565 1.113347 7 H 3.221960 3.702329 4.136703 4.762216 1.109820 8 C 2.918851 2.502950 4.004115 3.501333 1.542629 9 H 3.702307 3.221947 4.762190 4.136691 2.177596 10 H 3.692084 3.208942 4.752592 4.124004 2.181323 11 C 4.746053 4.746012 5.541102 5.541038 3.567811 12 C 3.465218 3.168942 4.084269 3.659495 3.607357 13 C 3.168961 3.465169 3.659548 4.084212 3.307368 14 H 4.859011 4.858965 5.771524 5.771456 3.141180 15 H 2.948492 3.595972 3.143911 4.120120 3.622530 16 H 5.747015 5.746978 6.470772 6.470712 4.641606 17 C 2.439809 1.341754 3.388851 2.129642 2.574903 18 H 3.444757 2.128483 4.301829 2.495829 3.541152 19 C 1.341754 2.439810 2.129642 3.388852 1.499332 20 H 2.128482 3.444757 2.495829 4.301829 2.190417 21 O 4.005721 4.410702 4.629274 5.209050 3.225056 22 O 4.410760 4.005703 5.209114 4.629218 3.741512 23 H 3.596031 2.948504 4.120173 3.143875 4.194688 6 7 8 9 10 6 H 0.000000 7 H 1.772389 0.000000 8 C 2.181323 2.177596 0.000000 9 H 2.886457 2.275481 1.109820 0.000000 10 H 2.280930 2.886436 1.113346 1.772388 0.000000 11 C 2.766543 4.438193 3.567774 4.438167 2.766487 12 C 3.401253 4.708694 3.307394 4.371761 2.915791 13 C 2.915738 4.371737 3.607303 4.708643 3.401212 14 H 2.298589 3.820439 3.141125 3.820393 2.298479 15 H 3.340874 4.614509 4.194608 5.281116 4.215917 16 H 3.772106 5.474009 4.641579 5.473994 3.772069 17 C 3.314427 3.317302 1.499332 2.130841 2.122752 18 H 4.204458 4.206233 2.190417 2.504517 2.496089 19 C 2.122751 2.130843 2.574903 3.317282 3.314446 20 H 2.496100 2.504507 3.541152 4.206211 4.204480 21 O 2.403572 4.136717 3.741420 4.734838 3.331088 22 O 3.331191 4.734923 3.225100 4.136766 2.403639 23 H 4.215978 5.281198 3.622608 4.614582 3.340989 11 12 13 14 15 11 C 0.000000 12 C 2.290118 0.000000 13 C 2.290118 1.344494 0.000000 14 H 1.096935 3.030224 3.030225 0.000000 15 H 3.261608 2.244656 1.068086 3.935715 0.000000 16 H 1.098197 2.965236 2.965236 1.863104 3.869198 17 C 4.235501 3.077385 3.645463 4.147794 4.115545 18 H 4.705090 3.504905 4.362527 4.623264 4.939575 19 C 4.235585 3.645544 3.077420 4.147894 2.950064 20 H 4.705230 4.362635 3.504985 4.623427 3.138648 21 O 1.457151 2.261286 1.406425 2.084088 2.068777 22 O 1.457151 1.406425 2.261286 2.084088 3.322699 23 H 3.261608 1.068086 2.244656 3.935715 2.898988 16 17 18 19 20 16 H 0.000000 17 C 5.260480 0.000000 18 H 5.644217 1.089110 0.000000 19 C 5.260553 2.840690 3.929687 0.000000 20 H 5.644343 3.929687 5.018598 1.089110 0.000000 21 O 2.083580 4.292817 5.019731 3.435743 3.673600 22 O 2.083580 3.435704 3.673496 4.292924 5.019872 23 H 3.869197 2.950085 3.138626 4.115632 4.939675 21 22 23 21 O 0.000000 22 O 2.332017 0.000000 23 H 3.322699 2.068777 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568490 0.8963325 0.8620953 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9781426798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000478 0.000000 0.000212 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559655658483E-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=8.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001012757 -0.000000703 0.000300105 2 6 -0.001012762 0.000000710 0.000300097 3 1 -0.000085035 0.000000317 0.000024912 4 1 -0.000085030 -0.000000318 0.000024907 5 6 -0.000935887 -0.000002400 0.000240303 6 1 -0.000079888 0.000005630 -0.000010049 7 1 -0.000049679 -0.000001236 0.000029657 8 6 -0.000936115 0.000002455 0.000240427 9 1 -0.000049733 0.000001214 0.000029667 10 1 -0.000079911 -0.000005589 -0.000010008 11 6 0.000880878 -0.000000033 -0.000071893 12 6 0.001212585 0.000000450 -0.000384821 13 6 0.001212604 -0.000000483 -0.000384836 14 1 0.000018094 0.000000002 -0.000031206 15 1 0.000101088 0.000000102 -0.000032381 16 1 0.000074412 -0.000000009 0.000053223 17 6 -0.001218589 0.000004685 0.000413113 18 1 -0.000126457 -0.000002914 0.000048317 19 6 -0.001218484 -0.000004669 0.000413084 20 1 -0.000126445 0.000002915 0.000048317 21 8 0.001708034 -0.000002481 -0.000604291 22 8 0.001707992 0.000002460 -0.000604266 23 1 0.000101083 -0.000000105 -0.000032378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708034 RMS 0.000512136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 29 Step number 1 out of a maximum of 20 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 7.47357 # 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 -2.129510 -0.730693 -0.652131 2 6 0 -2.129417 0.731059 -0.651914 3 1 0 -2.624688 -1.222746 -1.485702 4 1 0 -2.624525 1.223424 -1.485342 5 6 0 -0.861427 -0.771537 1.505281 6 1 0 0.188982 -1.140145 1.525544 7 1 0 -1.327570 -1.138272 2.443276 8 6 0 -0.861351 0.771099 1.505524 9 1 0 -1.327487 1.137587 2.443619 10 1 0 0.189093 1.139597 1.525936 11 6 0 2.458928 -0.000130 0.396042 12 6 0 1.005946 0.672392 -1.241525 13 6 0 1.005882 -0.672092 -1.241698 14 1 0 2.194537 -0.000254 1.460674 15 1 0 0.518012 -1.449206 -1.788424 16 1 0 3.532239 -0.000151 0.163802 17 6 0 -1.550753 1.420368 0.343161 18 1 0 -1.543150 2.509310 0.360196 19 6 0 -1.550926 -1.420371 0.342734 20 1 0 -1.543464 -2.509319 0.359445 21 8 0 1.851518 -1.166072 -0.232408 22 8 0 1.851629 1.166031 -0.232108 23 1 0 0.518152 1.449693 -1.788052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461752 0.000000 3 H 1.087271 2.181250 0.000000 4 H 2.181250 1.087271 2.446170 0.000000 5 C 2.502825 2.918747 3.501237 4.004024 0.000000 6 H 3.207074 3.690217 4.122033 4.750549 1.113392 7 H 3.223472 3.703722 4.138420 4.763795 1.109783 8 C 2.918747 2.502825 4.004024 3.501237 1.542636 9 H 3.703698 3.223457 4.763766 4.138407 2.177715 10 H 3.690241 3.207089 4.750578 4.122047 2.180929 11 C 4.762999 4.762957 5.556879 5.556815 3.584723 12 C 3.485271 3.190860 4.102764 3.680137 3.621734 13 C 3.190879 3.485223 3.680189 4.102706 3.323045 14 H 4.867738 4.867692 5.779321 5.779253 3.152108 15 H 2.969309 3.613045 3.165357 4.136466 3.634636 16 H 5.766701 5.766664 6.490250 6.490189 4.658208 17 C 2.439801 1.341705 3.388824 2.129600 2.574906 18 H 3.444741 2.128438 4.301779 2.495774 3.541175 19 C 1.341705 2.439801 2.129600 3.388824 1.499304 20 H 2.128438 3.444741 2.495773 4.301779 2.190434 21 O 4.026700 4.429779 4.648696 5.226328 3.245812 22 O 4.429837 4.026682 5.226392 4.648640 3.759437 23 H 3.613103 2.969321 4.136519 3.165320 4.205133 6 7 8 9 10 6 H 0.000000 7 H 1.772615 0.000000 8 C 2.180930 2.177714 0.000000 9 H 2.886278 2.275859 1.109783 0.000000 10 H 2.279743 2.886255 1.113391 1.772614 0.000000 11 C 2.779940 4.452426 3.584689 4.452405 2.779890 12 C 3.407255 4.722452 3.323073 4.386524 2.923075 13 C 2.923016 4.386496 3.621682 4.722405 3.407221 14 H 2.307772 3.829599 3.152054 3.829558 2.307667 15 H 3.344571 4.627108 4.205055 5.292216 4.218420 16 H 3.785670 5.487172 4.658183 5.487162 3.785638 17 C 3.313749 3.317670 1.499304 2.131135 2.122464 18 H 4.204383 4.206014 2.190434 2.503754 2.497144 19 C 2.122462 2.131137 2.574905 3.317649 3.313770 20 H 2.497156 2.503743 3.541175 4.205989 4.204408 21 O 2.419730 4.155317 3.759348 4.751214 3.342386 22 O 3.342482 4.751295 3.245858 4.155370 2.419802 23 H 4.218475 5.292295 3.634715 4.627184 3.344690 11 12 13 14 15 11 C 0.000000 12 C 2.290211 0.000000 13 C 2.290212 1.344484 0.000000 14 H 1.096970 3.027718 3.027719 0.000000 15 H 3.261728 2.244629 1.068098 3.932790 0.000000 16 H 1.098149 2.968066 2.968066 1.863149 3.872533 17 C 4.254192 3.099581 3.664225 4.158629 4.130120 18 H 4.723897 3.526707 4.380062 4.634573 4.953262 19 C 4.254276 3.664305 3.099615 4.158728 2.970382 20 H 4.724035 4.380169 3.526786 4.634734 3.160199 21 O 1.457161 2.261252 1.406337 2.084063 2.068717 22 O 1.457161 1.406336 2.261252 2.084063 3.322668 23 H 3.261728 1.068097 2.244628 3.932790 2.898899 16 17 18 19 20 16 H 0.000000 17 C 5.280800 0.000000 18 H 5.665292 1.089101 0.000000 19 C 5.280872 2.840739 3.929727 0.000000 20 H 5.665417 3.929727 5.018629 1.089101 0.000000 21 O 2.083549 4.312354 5.038192 3.460070 3.698717 22 O 2.083549 3.460032 3.698614 4.312460 5.038332 23 H 3.872532 2.970403 3.160177 4.130206 4.953360 21 22 23 21 O 0.000000 22 O 2.332104 0.000000 23 H 3.322668 2.068716 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7561271 0.8878251 0.8543850 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4388345149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000475 0.000000 0.000195 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562593836613E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.27D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000965841 0.000000227 0.000276646 2 6 -0.000965839 -0.000000220 0.000276633 3 1 -0.000084288 0.000000262 0.000024929 4 1 -0.000084282 -0.000000263 0.000024923 5 6 -0.000814539 -0.000001904 0.000177415 6 1 -0.000069818 0.000004311 -0.000008871 7 1 -0.000045186 -0.000000832 0.000022557 8 6 -0.000814750 0.000001959 0.000177529 9 1 -0.000045238 0.000000812 0.000022566 10 1 -0.000069839 -0.000004274 -0.000008832 11 6 0.000839589 -0.000000028 -0.000086929 12 6 0.001050563 0.000000651 -0.000287398 13 6 0.001050583 -0.000000692 -0.000287411 14 1 0.000027266 0.000000001 -0.000027255 15 1 0.000086377 0.000000060 -0.000022995 16 1 0.000070197 -0.000000007 0.000038600 17 6 -0.001055467 0.000003832 0.000326563 18 1 -0.000104839 -0.000001711 0.000036551 19 6 -0.001055385 -0.000003810 0.000326546 20 1 -0.000104831 0.000001713 0.000036551 21 8 0.001534614 -0.000001690 -0.000507673 22 8 0.001534580 0.000001665 -0.000507654 23 1 0.000086374 -0.000000064 -0.000022992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534614 RMS 0.000454283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 30 Step number 1 out of a maximum of 20 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 7.73127 # 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 -2.140091 -0.730695 -0.649139 2 6 0 -2.139998 0.731061 -0.648922 3 1 0 -2.635903 -1.222726 -1.482366 4 1 0 -2.635740 1.223404 -1.482007 5 6 0 -0.869961 -0.771540 1.506939 6 1 0 0.180725 -1.139606 1.524111 7 1 0 -1.333426 -1.138422 2.446173 8 6 0 -0.869887 0.771103 1.507183 9 1 0 -1.333350 1.137734 2.446517 10 1 0 0.180833 1.139062 1.524508 11 6 0 2.468148 -0.000130 0.394987 12 6 0 1.016949 0.672388 -1.244271 13 6 0 1.016885 -0.672089 -1.244444 14 1 0 2.198545 -0.000254 1.458340 15 1 0 0.528512 -1.449169 -1.790792 16 1 0 3.542516 -0.000152 0.167905 17 6 0 -1.561856 1.420389 0.346386 18 1 0 -1.556046 2.509319 0.364434 19 6 0 -1.562029 -1.420392 0.345959 20 1 0 -1.556359 -2.509328 0.363683 21 8 0 1.863773 -1.166109 -0.236337 22 8 0 1.863884 1.166068 -0.236037 23 1 0 0.528652 1.449656 -1.790420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461756 0.000000 3 H 1.087287 2.181247 0.000000 4 H 2.181247 1.087287 2.446130 0.000000 5 C 2.502713 2.918654 3.501153 4.003945 0.000000 6 H 3.205685 3.688797 4.120584 4.749004 1.113422 7 H 3.224579 3.704746 4.139683 4.764960 1.109758 8 C 2.918654 2.502713 4.003945 3.501153 1.542643 9 H 3.704719 3.224563 4.764928 4.139669 2.177811 10 H 3.688824 3.205701 4.749036 4.120599 2.180568 11 C 4.781191 4.781150 5.574095 5.574031 3.602011 12 C 3.505670 3.213128 4.122071 3.701658 3.635177 13 C 3.213147 3.505621 3.701711 4.122013 3.337692 14 H 4.878399 4.878353 5.789135 5.789066 3.164328 15 H 2.990153 3.630181 3.187464 4.153370 3.645537 16 H 5.787337 5.787300 6.510833 6.510771 4.675254 17 C 2.439792 1.341663 3.388801 2.129566 2.574909 18 H 3.444724 2.128401 4.301735 2.495728 3.541195 19 C 1.341663 2.439793 2.129566 3.388801 1.499281 20 H 2.128400 3.444724 2.495728 4.301735 2.190453 21 O 4.048570 4.449681 4.669356 5.244720 3.266190 22 O 4.449739 4.048552 5.244784 4.669298 3.777062 23 H 3.630239 2.990165 4.153424 3.187425 4.214547 6 7 8 9 10 6 H 0.000000 7 H 1.772810 0.000000 8 C 2.180569 2.177811 0.000000 9 H 2.886093 2.276157 1.109759 0.000000 10 H 2.278668 2.886067 1.113421 1.772809 0.000000 11 C 2.793856 4.467107 3.601980 4.467091 2.793813 12 C 3.412701 4.735259 3.337722 4.400269 2.929678 13 C 2.929613 4.400237 3.635129 4.735214 3.412675 14 H 2.318199 3.840061 3.164278 3.840026 2.318099 15 H 3.347442 4.638454 4.214471 5.302206 4.220313 16 H 3.799906 5.500998 4.675232 5.500993 3.799881 17 C 3.313186 3.317951 1.499281 2.131351 2.122282 18 H 4.204269 4.205855 2.190453 2.503179 2.498024 19 C 2.122281 2.131353 2.574908 3.317928 3.313209 20 H 2.498038 2.503167 3.541195 4.205828 4.204296 21 O 2.435679 4.173573 3.776976 4.767284 3.353607 22 O 3.353696 4.767360 3.266238 4.173632 2.435756 23 H 4.220361 5.302283 3.645618 4.638532 3.347566 11 12 13 14 15 11 C 0.000000 12 C 2.290290 0.000000 13 C 2.290290 1.344477 0.000000 14 H 1.096998 3.025347 3.025347 0.000000 15 H 3.261830 2.244607 1.068110 3.930041 0.000000 16 H 1.098104 2.970697 2.970698 1.863190 3.875612 17 C 4.273309 3.120886 3.682269 4.170766 4.143855 18 H 4.742616 3.547188 4.396568 4.646670 4.965884 19 C 4.273392 3.682348 3.120919 4.170863 2.989464 20 H 4.742754 4.396674 3.547267 4.646830 3.179998 21 O 1.457171 2.261220 1.406256 2.084039 2.068665 22 O 1.457171 1.406256 2.261220 2.084039 3.322642 23 H 3.261830 1.068110 2.244607 3.930041 2.898825 16 17 18 19 20 16 H 0.000000 17 C 5.301359 0.000000 18 H 5.686071 1.089095 0.000000 19 C 5.301430 2.840781 3.929759 0.000000 20 H 5.686195 3.929759 5.018646 1.089095 0.000000 21 O 2.083518 4.331798 5.056170 3.484229 3.723112 22 O 2.083518 3.484191 3.723010 4.331902 5.056309 23 H 3.875611 2.989485 3.179976 4.143940 4.965982 21 22 23 21 O 0.000000 22 O 2.332178 0.000000 23 H 3.322642 2.068665 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558652 0.8794021 0.8466362 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9062171794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000467 0.000000 0.000174 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565196303232E-01 A.U. after 9 cycles NFock= 8 Conv=0.84D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000914244 0.000000566 0.000252435 2 6 -0.000914240 -0.000000558 0.000252419 3 1 -0.000082450 0.000000247 0.000024572 4 1 -0.000082447 -0.000000248 0.000024568 5 6 -0.000701343 -0.000001622 0.000119760 6 1 -0.000060480 0.000003326 -0.000009672 7 1 -0.000039231 -0.000000503 0.000016542 8 6 -0.000701539 0.000001679 0.000119866 9 1 -0.000039276 0.000000487 0.000016552 10 1 -0.000060497 -0.000003294 -0.000009637 11 6 0.000799808 -0.000000026 -0.000099024 12 6 0.000907235 0.000000810 -0.000203737 13 6 0.000907246 -0.000000854 -0.000203743 14 1 0.000035157 0.000000002 -0.000023051 15 1 0.000073349 0.000000054 -0.000014862 16 1 0.000066705 -0.000000006 0.000025506 17 6 -0.000919058 0.000003032 0.000255664 18 1 -0.000087885 -0.000000964 0.000027510 19 6 -0.000919004 -0.000003006 0.000255657 20 1 -0.000087880 0.000000966 0.000027511 21 8 0.001373375 -0.000001103 -0.000419992 22 8 0.001373351 0.000001074 -0.000419980 23 1 0.000073348 -0.000000058 -0.000014862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373375 RMS 0.000402826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 31 Step number 1 out of a maximum of 20 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 7.98897 # 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 -2.151350 -0.730695 -0.646069 2 6 0 -2.151257 0.731062 -0.645852 3 1 0 -2.648220 -1.222709 -1.478697 4 1 0 -2.648056 1.223386 -1.478339 5 6 0 -0.878202 -0.771543 1.508116 6 1 0 0.172722 -1.139117 1.522291 7 1 0 -1.339042 -1.138539 2.448579 8 6 0 -0.878130 0.771107 1.508361 9 1 0 -1.338972 1.137848 2.448923 10 1 0 0.172827 1.138578 1.522693 11 6 0 2.478051 -0.000131 0.393667 12 6 0 1.027643 0.672385 -1.246385 13 6 0 1.027579 -0.672086 -1.246559 14 1 0 2.204232 -0.000254 1.455964 15 1 0 0.538519 -1.449139 -1.792356 16 1 0 3.553248 -0.000153 0.170747 17 6 0 -1.572793 1.420408 0.349208 18 1 0 -1.568322 2.509325 0.368010 19 6 0 -1.572966 -1.420410 0.348781 20 1 0 -1.568634 -2.509334 0.367260 21 8 0 1.876132 -1.166140 -0.239968 22 8 0 1.876243 1.166098 -0.239668 23 1 0 0.538658 1.449624 -1.791984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 H 1.087303 2.181244 0.000000 4 H 2.181244 1.087302 2.446095 0.000000 5 C 2.502616 2.918573 3.501081 4.003878 0.000000 6 H 3.204669 3.687722 4.119543 4.747840 1.113442 7 H 3.225373 3.705483 4.140596 4.765805 1.109743 8 C 2.918573 2.502616 4.003878 3.501081 1.542650 9 H 3.705454 3.225355 4.765770 4.140580 2.177889 10 H 3.687752 3.204688 4.747876 4.119559 2.180238 11 C 4.800639 4.800597 5.592772 5.592707 3.619601 12 C 3.526332 3.235659 4.142140 3.723999 3.647527 13 C 3.235679 3.526284 3.724054 4.142081 3.351138 14 H 4.891133 4.891088 5.801114 5.801045 3.177893 15 H 3.010902 3.647279 3.210133 4.170762 3.655045 16 H 5.808900 5.808863 6.532497 6.532434 4.692691 17 C 2.439785 1.341627 3.388782 2.129539 2.574912 18 H 3.444708 2.128368 4.301696 2.495690 3.541215 19 C 1.341627 2.439785 2.129539 3.388783 1.499261 20 H 2.128368 3.444708 2.495690 4.301696 2.190472 21 O 4.071258 4.470345 4.691206 5.264188 3.286010 22 O 4.470402 4.071240 5.264253 4.691147 3.794228 23 H 3.647336 3.010913 4.170816 3.210094 4.222764 6 7 8 9 10 6 H 0.000000 7 H 1.772975 0.000000 8 C 2.180238 2.177889 0.000000 9 H 2.885903 2.276388 1.109744 0.000000 10 H 2.277695 2.885875 1.113441 1.772974 0.000000 11 C 2.808135 4.482057 3.619572 4.482046 2.808099 12 C 3.417308 4.746937 3.351171 4.412803 2.935276 13 C 2.935205 4.412768 3.647481 4.746895 3.417289 14 H 2.329901 3.851723 3.177845 3.851693 2.329807 15 H 3.349150 4.648359 4.222691 5.310925 4.221322 16 H 3.814690 5.515337 4.692671 5.515338 3.814671 17 C 3.312720 3.318163 1.499261 2.131505 2.122189 18 H 4.204132 4.205740 2.190472 2.502748 2.498768 19 C 2.122187 2.131508 2.574912 3.318137 3.312746 20 H 2.498782 2.502735 3.541214 4.205711 4.204162 21 O 2.451100 4.191228 3.794146 4.782822 3.364513 22 O 3.364595 4.782895 3.286061 4.191292 2.451183 23 H 4.221363 5.311000 3.655127 4.648440 3.349279 11 12 13 14 15 11 C 0.000000 12 C 2.290356 0.000000 13 C 2.290356 1.344471 0.000000 14 H 1.097019 3.023160 3.023160 0.000000 15 H 3.261917 2.244591 1.068122 3.927524 0.000000 16 H 1.098063 2.973087 2.973088 1.863230 3.878392 17 C 4.292930 3.141294 3.699587 4.184389 4.156709 18 H 4.761424 3.566463 4.412133 4.659806 4.977489 19 C 4.293011 3.699664 3.141327 4.184485 3.007268 20 H 4.761561 4.412238 3.566541 4.659965 3.198132 21 O 1.457181 2.261190 1.406184 2.084016 2.068624 22 O 1.457181 1.406184 2.261190 2.084016 3.322621 23 H 3.261917 1.068122 2.244591 3.927524 2.898763 16 17 18 19 20 16 H 0.000000 17 C 5.322231 0.000000 18 H 5.706739 1.089089 0.000000 19 C 5.322301 2.840818 3.929785 0.000000 20 H 5.706863 3.929785 5.018659 1.089089 0.000000 21 O 2.083489 4.351143 5.073750 3.508213 3.746907 22 O 2.083489 3.508176 3.746806 4.351246 5.073888 23 H 3.878391 3.007288 3.198110 4.156793 4.977587 21 22 23 21 O 0.000000 22 O 2.332238 0.000000 23 H 3.322621 2.068624 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560927 0.8710905 0.8388732 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3825640594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000455 0.000000 0.000149 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567503597585E-01 A.U. after 9 cycles NFock= 8 Conv=0.85D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000860290 0.000000455 0.000228624 2 6 -0.000860276 -0.000000445 0.000228604 3 1 -0.000079817 0.000000275 0.000024020 4 1 -0.000079809 -0.000000276 0.000024013 5 6 -0.000597341 -0.000001522 0.000067720 6 1 -0.000051966 0.000002621 -0.000011749 7 1 -0.000032492 -0.000000233 0.000011415 8 6 -0.000597516 0.000001578 0.000067820 9 1 -0.000032539 0.000000218 0.000011422 10 1 -0.000051982 -0.000002588 -0.000011712 11 6 0.000760947 -0.000000021 -0.000108117 12 6 0.000780600 0.000000920 -0.000131990 13 6 0.000780611 -0.000000970 -0.000131994 14 1 0.000041613 0.000000000 -0.000018928 15 1 0.000061847 0.000000086 -0.000007819 16 1 0.000063618 -0.000000004 0.000014156 17 6 -0.000804579 0.000002140 0.000197599 18 1 -0.000074572 -0.000000555 0.000020594 19 6 -0.000804533 -0.000002112 0.000197598 20 1 -0.000074569 0.000000558 0.000020596 21 8 0.001225608 -0.000000692 -0.000342030 22 8 0.001225592 0.000000659 -0.000342025 23 1 0.000061844 -0.000000090 -0.000007817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225608 RMS 0.000357344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 32 Step number 1 out of a maximum of 20 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 8.24667 # 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 -2.163254 -0.730696 -0.642949 2 6 0 -2.163161 0.731062 -0.642733 3 1 0 -2.661614 -1.222694 -1.474716 4 1 0 -2.661448 1.223371 -1.474359 5 6 0 -0.886060 -0.771546 1.508742 6 1 0 0.165073 -1.138672 1.519853 7 1 0 -1.344181 -1.138630 2.450488 8 6 0 -0.885990 0.771111 1.508988 9 1 0 -1.344119 1.137936 2.450833 10 1 0 0.165174 1.138138 1.520261 11 6 0 2.488650 -0.000131 0.392077 12 6 0 1.037978 0.672382 -1.247820 13 6 0 1.037915 -0.672085 -1.247994 14 1 0 2.211696 -0.000254 1.453577 15 1 0 0.547956 -1.449114 -1.793046 16 1 0 3.564443 -0.000154 0.172231 17 6 0 -1.583601 1.420424 0.351636 18 1 0 -1.580126 2.509331 0.371002 19 6 0 -1.583773 -1.420427 0.351209 20 1 0 -1.580438 -2.509340 0.370252 21 8 0 1.888548 -1.166163 -0.243262 22 8 0 1.888659 1.166121 -0.242962 23 1 0 0.548095 1.449598 -1.792674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 H 1.087318 2.181242 0.000000 4 H 2.181242 1.087318 2.446065 0.000000 5 C 2.502533 2.918503 3.501021 4.003822 0.000000 6 H 3.203945 3.686916 4.118818 4.746975 1.113456 7 H 3.225934 3.706008 4.141248 4.766411 1.109735 8 C 2.918503 2.502533 4.003822 3.501021 1.542657 9 H 3.705975 3.225914 4.766372 4.141230 2.177952 10 H 3.686949 3.203966 4.747015 4.118836 2.179935 11 C 4.821330 4.821288 5.612914 5.612848 3.637401 12 C 3.547166 3.258353 4.162905 3.747088 3.658618 13 C 3.258374 3.547118 3.747144 4.162845 3.363207 14 H 4.906033 4.905987 5.815360 5.815290 3.192808 15 H 3.031421 3.664225 3.233256 4.188557 3.662964 16 H 5.831357 5.831319 6.555213 6.555150 4.710444 17 C 2.439778 1.341596 3.388768 2.129517 2.574916 18 H 3.444693 2.128339 4.301663 2.495658 3.541233 19 C 1.341596 2.439778 2.129517 3.388768 1.499244 20 H 2.128339 3.444693 2.495658 4.301663 2.190490 21 O 4.094690 4.491702 4.714197 5.284690 3.305101 22 O 4.491760 4.094672 5.284756 4.714138 3.810785 23 H 3.664282 3.031430 4.188613 3.233214 4.229613 6 7 8 9 10 6 H 0.000000 7 H 1.773113 0.000000 8 C 2.179936 2.177951 0.000000 9 H 2.885711 2.276566 1.109736 0.000000 10 H 2.276810 2.885680 1.113455 1.773112 0.000000 11 C 2.822616 4.497091 3.637376 4.497086 2.822587 12 C 3.420803 4.757304 3.363242 4.423930 2.939556 13 C 2.939478 4.423891 3.658575 4.757265 3.420792 14 H 2.342873 3.864452 3.192763 3.864429 2.342784 15 H 3.349369 4.656627 4.229543 5.318203 4.221185 16 H 3.829885 5.530024 4.710427 5.530031 3.829872 17 C 3.312335 3.318322 1.499244 2.131614 2.122165 18 H 4.203987 4.205658 2.190490 2.502423 2.499408 19 C 2.122163 2.131616 2.574915 3.318293 3.312363 20 H 2.499424 2.502408 3.541233 4.205625 4.204019 21 O 2.465704 4.208038 3.810705 4.797620 3.374883 22 O 3.374957 4.797687 3.305153 4.208108 2.465794 23 H 4.221218 5.318276 3.663048 4.656711 3.349504 11 12 13 14 15 11 C 0.000000 12 C 2.290412 0.000000 13 C 2.290412 1.344467 0.000000 14 H 1.097035 3.021192 3.021192 0.000000 15 H 3.261995 2.244580 1.068136 3.925275 0.000000 16 H 1.098026 2.975210 2.975210 1.863269 3.880849 17 C 4.313102 3.160777 3.716148 4.199629 4.168627 18 H 4.780459 3.584611 4.426815 4.674174 4.988098 19 C 4.313182 3.716225 3.160809 4.199725 3.023727 20 H 4.780595 4.426920 3.584689 4.674332 3.214654 21 O 1.457192 2.261163 1.406121 2.083993 2.068594 22 O 1.457192 1.406121 2.261163 2.083993 3.322604 23 H 3.261994 1.068136 2.244580 3.925275 2.898712 16 17 18 19 20 16 H 0.000000 17 C 5.343462 0.000000 18 H 5.727444 1.089085 0.000000 19 C 5.343532 2.840851 3.929809 0.000000 20 H 5.727567 3.929809 5.018671 1.089085 0.000000 21 O 2.083467 4.370373 5.091000 3.532006 3.770198 22 O 2.083467 3.531969 3.770097 4.370475 5.091137 23 H 3.880848 3.023747 3.214631 4.168710 4.988195 21 22 23 21 O 0.000000 22 O 2.332284 0.000000 23 H 3.322604 2.068593 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568402 0.8629200 0.8311228 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8703445302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000438 0.000000 0.000121 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569552782130E-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=4.00D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000805935 0.000000017 0.000206094 2 6 -0.000805903 -0.000000008 0.000206063 3 1 -0.000076628 0.000000344 0.000023411 4 1 -0.000076616 -0.000000344 0.000023401 5 6 -0.000503126 -0.000001577 0.000021493 6 1 -0.000044354 0.000002140 -0.000014513 7 1 -0.000025520 -0.000000005 0.000006991 8 6 -0.000503300 0.000001631 0.000021591 9 1 -0.000025570 -0.000000009 0.000006999 10 1 -0.000044369 -0.000002107 -0.000014473 11 6 0.000722519 -0.000000018 -0.000114238 12 6 0.000669016 0.000001003 -0.000070641 13 6 0.000669027 -0.000001055 -0.000070650 14 1 0.000046594 -0.000000001 -0.000015197 15 1 0.000051733 0.000000159 -0.000001716 16 1 0.000060622 -0.000000002 0.000004652 17 6 -0.000707880 0.000001078 0.000149964 18 1 -0.000064021 -0.000000372 0.000015288 19 6 -0.000707845 -0.000001048 0.000149968 20 1 -0.000064021 0.000000375 0.000015292 21 8 0.001091931 -0.000000367 -0.000274034 22 8 0.001091918 0.000000332 -0.000274034 23 1 0.000051729 -0.000000165 -0.000001714 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091931 RMS 0.000317422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 33 Step number 1 out of a maximum of 20 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 8.50436 # 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 -2.175762 -0.730695 -0.639805 2 6 0 -2.175668 0.731062 -0.639589 3 1 0 -2.676054 -1.222680 -1.470440 4 1 0 -2.675886 1.223357 -1.470084 5 6 0 -0.893445 -0.771548 1.508754 6 1 0 0.157872 -1.138264 1.516598 7 1 0 -1.348635 -1.138701 2.451891 8 6 0 -0.893378 0.771114 1.509002 9 1 0 -1.348581 1.138003 2.452236 10 1 0 0.157969 1.137736 1.517014 11 6 0 2.499938 -0.000131 0.390225 12 6 0 1.047897 0.672380 -1.248530 13 6 0 1.047833 -0.672083 -1.248703 14 1 0 2.220977 -0.000255 1.451209 15 1 0 0.556743 -1.449092 -1.792795 16 1 0 3.576092 -0.000154 0.172310 17 6 0 -1.594299 1.420439 0.353677 18 1 0 -1.591570 2.509337 0.373468 19 6 0 -1.594471 -1.420441 0.353250 20 1 0 -1.591883 -2.509345 0.372719 21 8 0 1.900977 -1.166180 -0.246187 22 8 0 1.901087 1.166138 -0.245887 23 1 0 0.556881 1.449576 -1.792422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 H 1.087334 2.181240 0.000000 4 H 2.181240 1.087334 2.446037 0.000000 5 C 2.502461 2.918444 3.500973 4.003776 0.000000 6 H 3.203441 3.686317 4.118332 4.746337 1.113467 7 H 3.226328 3.706379 4.141712 4.766844 1.109732 8 C 2.918444 2.502462 4.003776 3.500973 1.542663 9 H 3.706343 3.226306 4.766801 4.141693 2.178002 10 H 3.686354 3.203464 4.746381 4.118352 2.179658 11 C 4.843228 4.843186 5.634500 5.634433 3.655303 12 C 3.568073 3.281101 4.184293 3.770838 3.668290 13 C 3.281122 3.568024 3.770896 4.184231 3.373726 14 H 4.923129 4.923083 5.831918 5.831848 3.209023 15 H 3.051567 3.680900 3.256709 4.206664 3.669106 16 H 5.854661 5.854623 6.578946 6.578881 4.728414 17 C 2.439772 1.341569 3.388757 2.129502 2.574919 18 H 3.444679 2.128312 4.301633 2.495630 3.541251 19 C 1.341569 2.439772 2.129502 3.388758 1.499229 20 H 2.128312 3.444679 2.495630 4.301634 2.190508 21 O 4.118784 4.513683 4.738270 5.306175 3.323304 22 O 4.513740 4.118765 5.306242 4.738209 3.826592 23 H 3.680958 3.051576 4.206720 3.256664 4.234927 6 7 8 9 10 6 H 0.000000 7 H 1.773227 0.000000 8 C 2.179659 2.178001 0.000000 9 H 2.885518 2.276704 1.109733 0.000000 10 H 2.276001 2.885483 1.113466 1.773227 0.000000 11 C 2.837136 4.512020 3.655281 4.512022 2.837114 12 C 3.422939 4.766182 3.373763 4.433461 2.942237 13 C 2.942150 4.433417 3.668250 4.766148 3.422937 14 H 2.357063 3.878086 3.208981 3.878071 2.356980 15 H 3.347805 4.663064 4.234859 5.323871 4.219661 16 H 3.845339 5.544882 4.728400 5.544896 3.845334 17 C 3.312017 3.318441 1.499229 2.131688 2.122196 18 H 4.203842 4.205596 2.190508 2.502174 2.499975 19 C 2.122194 2.131691 2.574919 3.318409 3.312048 20 H 2.499993 2.502157 3.541251 4.205560 4.203878 21 O 2.479235 4.223785 3.826516 4.811484 3.384522 22 O 3.384586 4.811546 3.323359 4.223861 2.479332 23 H 4.219685 5.323942 3.669191 4.663152 3.347946 11 12 13 14 15 11 C 0.000000 12 C 2.290461 0.000000 13 C 2.290461 1.344464 0.000000 14 H 1.097044 3.019461 3.019461 0.000000 15 H 3.262065 2.244572 1.068152 3.923311 0.000000 16 H 1.097996 2.977056 2.977056 1.863308 3.882980 17 C 4.333836 3.179286 3.731908 4.216548 4.179538 18 H 4.799808 3.601676 4.440644 4.689893 4.997710 19 C 4.333917 3.731984 3.179318 4.216644 3.038758 20 H 4.799944 4.440750 3.601755 4.690051 3.229579 21 O 1.457204 2.261137 1.406067 2.083971 2.068574 22 O 1.457204 1.406067 2.261137 2.083971 3.322592 23 H 3.262065 1.068152 2.244572 3.923310 2.898668 16 17 18 19 20 16 H 0.000000 17 C 5.365066 0.000000 18 H 5.748282 1.089081 0.000000 19 C 5.365135 2.840880 3.929831 0.000000 20 H 5.748406 3.929831 5.018682 1.089081 0.000000 21 O 2.083451 4.389464 5.107963 3.555577 3.793047 22 O 2.083451 3.555541 3.792946 4.389565 5.108100 23 H 3.882979 3.038778 3.229554 4.179620 4.997807 21 22 23 21 O 0.000000 22 O 2.332318 0.000000 23 H 3.322592 2.068574 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7581367 0.8549222 0.8234146 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3721988156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000418 0.000000 0.000090 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571377691217E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.88D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000752777 -0.000000681 0.000185529 2 6 -0.000752740 0.000000689 0.000185494 3 1 -0.000073108 0.000000456 0.000022871 4 1 -0.000073097 -0.000000456 0.000022861 5 6 -0.000418932 -0.000001775 -0.000018919 6 1 -0.000037703 0.000001841 -0.000017491 7 1 -0.000018727 0.000000200 0.000003101 8 6 -0.000419109 0.000001828 -0.000018816 9 1 -0.000018777 -0.000000214 0.000003111 10 1 -0.000037716 -0.000001809 -0.000017451 11 6 0.000684203 -0.000000014 -0.000117552 12 6 0.000571131 0.000001050 -0.000018501 13 6 0.000571140 -0.000001105 -0.000018504 14 1 0.000050159 -0.000000001 -0.000012100 15 1 0.000042902 0.000000280 0.000003562 16 1 0.000057454 -0.000000002 -0.000003015 17 6 -0.000625418 -0.000000179 0.000110712 18 1 -0.000055514 -0.000000333 0.000011183 19 6 -0.000625407 0.000000209 0.000110730 20 1 -0.000055518 0.000000336 0.000011188 21 8 0.000972330 -0.000000030 -0.000215777 22 8 0.000972322 -0.000000005 -0.000215779 23 1 0.000042900 -0.000000286 0.000003563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972330 RMS 0.000282632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 34 Step number 1 out of a maximum of 20 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 8.76205 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188829 -0.730695 -0.636655 2 6 0 -2.188734 0.731062 -0.636439 3 1 0 -2.691501 -1.222668 -1.465879 4 1 0 -2.691331 1.223345 -1.465525 5 6 0 -0.900278 -0.771551 1.508101 6 1 0 0.151203 -1.137890 1.512373 7 1 0 -1.352231 -1.138756 2.452773 8 6 0 -0.900214 0.771118 1.508351 9 1 0 -1.352188 1.138055 2.453118 10 1 0 0.151296 1.137368 1.512797 11 6 0 2.511881 -0.000131 0.388125 12 6 0 1.057338 0.672378 -1.248473 13 6 0 1.057275 -0.672082 -1.248647 14 1 0 2.232051 -0.000255 1.448886 15 1 0 0.564799 -1.449074 -1.791542 16 1 0 3.588167 -0.000154 0.170988 17 6 0 -1.604886 1.420453 0.355332 18 1 0 -1.602723 2.509342 0.375451 19 6 0 -1.605058 -1.420454 0.354906 20 1 0 -1.603036 -2.509349 0.374704 21 8 0 1.913373 -1.166192 -0.248723 22 8 0 1.913483 1.166149 -0.248423 23 1 0 0.564937 1.449556 -1.791170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 H 1.087350 2.181239 0.000000 4 H 2.181240 1.087349 2.446012 0.000000 5 C 2.502401 2.918393 3.500935 4.003740 0.000000 6 H 3.203105 3.685876 4.118026 4.745872 1.113479 7 H 3.226604 3.706641 4.142043 4.767155 1.109732 8 C 2.918393 2.502402 4.003740 3.500935 1.542669 9 H 3.706601 3.226580 4.767107 4.142022 2.178043 10 H 3.685917 3.203130 4.745922 4.118048 2.179403 11 C 4.866269 4.866226 5.657483 5.657414 3.673182 12 C 3.588946 3.303788 4.206217 3.795154 3.676397 13 C 3.303809 3.588897 3.795215 4.206153 3.382538 14 H 4.942388 4.942342 5.850770 5.850699 3.226436 15 H 3.071204 3.697188 3.280367 4.224984 3.673300 16 H 5.878746 5.878707 6.603643 6.603576 4.746479 17 C 2.439767 1.341547 3.388750 2.129492 2.574923 18 H 3.444666 2.128288 4.301608 2.495606 3.541269 19 C 1.341547 2.439767 2.129492 3.388750 1.499216 20 H 2.128288 3.444666 2.495606 4.301608 2.190526 21 O 4.143453 4.536207 4.763352 5.328582 3.340480 22 O 4.536266 4.143434 5.328651 4.763289 3.841524 23 H 3.697246 3.071211 4.225042 3.280319 4.238556 6 7 8 9 10 6 H 0.000000 7 H 1.773321 0.000000 8 C 2.179405 2.178042 0.000000 9 H 2.885326 2.276811 1.109733 0.000000 10 H 2.275257 2.885288 1.113478 1.773321 0.000000 11 C 2.851531 4.526654 3.673163 4.526665 2.851518 12 C 3.423510 4.773411 3.382579 4.441221 2.943084 13 C 2.942986 4.441172 3.676360 4.773381 3.423518 14 H 2.372376 3.892435 3.226397 3.892428 2.372301 15 H 3.344212 4.667495 4.238491 5.327777 4.216553 16 H 3.860890 5.559720 4.746469 5.559743 3.860893 17 C 3.311753 3.318530 1.499217 2.131739 2.122272 18 H 4.203706 4.205547 2.190526 2.501978 2.500490 19 C 2.122269 2.131742 2.574923 3.318494 3.311788 20 H 2.500510 2.501960 3.541268 4.205507 4.203746 21 O 2.491486 4.238278 3.841452 4.824249 3.393266 22 O 3.393321 4.824306 3.340538 4.238362 2.491592 23 H 4.216568 5.327846 3.673388 4.667588 3.344362 11 12 13 14 15 11 C 0.000000 12 C 2.290506 0.000000 13 C 2.290506 1.344461 0.000000 14 H 1.097050 3.017968 3.017969 0.000000 15 H 3.262133 2.244566 1.068168 3.921630 0.000000 16 H 1.097970 2.978635 2.978635 1.863350 3.884797 17 C 4.355101 3.196755 3.746805 4.235133 4.189365 18 H 4.819501 3.617664 4.453621 4.706998 5.006303 19 C 4.355181 3.746881 3.196788 4.235229 3.052267 20 H 4.819637 4.453727 3.617744 4.707156 3.242887 21 O 1.457218 2.261114 1.406021 2.083949 2.068566 22 O 1.457218 1.406021 2.261114 2.083948 3.322583 23 H 3.262133 1.068168 2.244566 3.921630 2.898630 16 17 18 19 20 16 H 0.000000 17 C 5.387013 0.000000 18 H 5.769291 1.089077 0.000000 19 C 5.387082 2.840907 3.929850 0.000000 20 H 5.769415 3.929850 5.018692 1.089077 0.000000 21 O 2.083443 4.408373 5.124653 3.578878 3.815477 22 O 2.083443 3.578842 3.815376 4.408475 5.124791 23 H 3.884796 3.052286 3.242860 4.189448 5.006401 21 22 23 21 O 0.000000 22 O 2.332341 0.000000 23 H 3.322583 2.068566 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7600072 0.8471303 0.8157809 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8908380566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000395 0.000000 0.000058 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573008986780E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.07D-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 -0.000701883 -0.000001578 0.000167351 2 6 -0.000701836 0.000001585 0.000167311 3 1 -0.000069406 0.000000612 0.000022482 4 1 -0.000069395 -0.000000612 0.000022470 5 6 -0.000344663 -0.000002105 -0.000053644 6 1 -0.000032037 0.000001678 -0.000020362 7 1 -0.000012377 0.000000404 -0.000000383 8 6 -0.000344837 0.000002154 -0.000053540 9 1 -0.000012428 -0.000000417 -0.000000371 10 1 -0.000032047 -0.000001645 -0.000020320 11 6 0.000645925 -0.000000013 -0.000118400 12 6 0.000485837 0.000001072 0.000025372 13 6 0.000485841 -0.000001127 0.000025371 14 1 0.000052433 0.000000000 -0.000009795 15 1 0.000035287 0.000000450 0.000008090 16 1 0.000053945 -0.000000001 -0.000008939 17 6 -0.000554509 -0.000001644 0.000078277 18 1 -0.000048520 -0.000000386 0.000007969 19 6 -0.000554516 0.000001675 0.000078307 20 1 -0.000048525 0.000000390 0.000007976 21 8 0.000866214 0.000000411 -0.000166654 22 8 0.000866210 -0.000000445 -0.000166659 23 1 0.000035286 -0.000000456 0.000008091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866214 RMS 0.000252519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 35 Step number 1 out of a maximum of 20 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 9.01973 # 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 -2.202402 -0.730695 -0.633512 2 6 0 -2.202306 0.731062 -0.633297 3 1 0 -2.707905 -1.222656 -1.461041 4 1 0 -2.707731 1.223333 -1.460689 5 6 0 -0.906489 -0.771553 1.506745 6 1 0 0.145136 -1.137543 1.507068 7 1 0 -1.354837 -1.138799 2.453120 8 6 0 -0.906429 0.771121 1.506997 9 1 0 -1.354806 1.138094 2.453465 10 1 0 0.145224 1.137028 1.507502 11 6 0 2.524419 -0.000132 0.385802 12 6 0 1.066249 0.672376 -1.247625 13 6 0 1.066185 -0.672081 -1.247799 14 1 0 2.244828 -0.000255 1.446630 15 1 0 0.572057 -1.449057 -1.789250 16 1 0 3.600614 -0.000155 0.168315 17 6 0 -1.615345 1.420464 0.356602 18 1 0 -1.613615 2.509347 0.376981 19 6 0 -1.615517 -1.420465 0.356176 20 1 0 -1.613930 -2.509354 0.376235 21 8 0 1.925690 -1.166199 -0.250860 22 8 0 1.925800 1.166156 -0.250560 23 1 0 0.572195 1.449538 -1.788878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 H 1.087365 2.181239 0.000000 4 H 2.181239 1.087365 2.445990 0.000000 5 C 2.502351 2.918352 3.500906 4.003712 0.000000 6 H 3.202896 3.685557 4.117858 4.745542 1.113492 7 H 3.226796 3.706826 4.142279 4.767378 1.109734 8 C 2.918352 2.502351 4.003712 3.500907 1.542674 9 H 3.706780 3.226768 4.767324 4.142255 2.178077 10 H 3.685604 3.202924 4.745598 4.117883 2.179170 11 C 4.890354 4.890311 5.681779 5.681707 3.690899 12 C 3.609684 3.326303 4.228585 3.819932 3.682823 13 C 3.326326 3.609634 3.819995 4.228518 3.389521 14 H 4.963707 4.963660 5.871829 5.871756 3.244891 15 H 3.090210 3.712982 3.304108 4.243422 3.675418 16 H 5.903525 5.903485 6.629232 6.629162 4.764496 17 C 2.439764 1.341529 3.388746 2.129487 2.574927 18 H 3.444653 2.128266 4.301586 2.495587 3.541285 19 C 1.341529 2.439764 2.129487 3.388746 1.499205 20 H 2.128266 3.444653 2.495586 4.301586 2.190543 21 O 4.168600 4.559189 4.789355 5.351835 3.356510 22 O 4.559248 4.168579 5.351907 4.789290 3.855476 23 H 3.713041 3.090215 4.243484 3.304057 4.240387 6 7 8 9 10 6 H 0.000000 7 H 1.773397 0.000000 8 C 2.179172 2.178076 0.000000 9 H 2.885138 2.276894 1.109735 0.000000 10 H 2.274572 2.885094 1.113491 1.773397 0.000000 11 C 2.865646 4.540815 3.690885 4.540834 2.865644 12 C 3.422366 4.778863 3.389566 4.447074 2.941923 13 C 2.941815 4.447019 3.682790 4.778837 3.422387 14 H 2.388678 3.907288 3.244856 3.907290 2.388610 15 H 3.338415 4.669784 4.240325 5.329801 4.211721 16 H 3.876369 5.574347 4.764491 5.574379 3.876380 17 C 3.311536 3.318597 1.499206 2.131771 2.122383 18 H 4.203583 4.205507 2.190543 2.501820 2.500970 19 C 2.122380 2.131775 2.574926 3.318557 3.311575 20 H 2.500992 2.501799 3.541285 4.205462 4.203628 21 O 2.502299 4.251366 3.855408 4.835782 3.400993 22 O 3.401036 4.835833 3.356573 4.251460 2.502415 23 H 4.211724 5.329867 3.675509 4.669882 3.338575 11 12 13 14 15 11 C 0.000000 12 C 2.290549 0.000000 13 C 2.290549 1.344458 0.000000 14 H 1.097054 3.016703 3.016703 0.000000 15 H 3.262201 2.244563 1.068187 3.920218 0.000000 16 H 1.097950 2.979965 2.979965 1.863396 3.886327 17 C 4.376824 3.213117 3.760778 4.255295 4.198042 18 H 4.839513 3.632558 4.465728 4.725445 5.013849 19 C 4.376904 3.760855 3.213151 4.255391 3.064172 20 H 4.839651 4.465836 3.632640 4.725605 3.254550 21 O 1.457233 2.261092 1.405983 2.083926 2.068568 22 O 1.457233 1.405982 2.261092 2.083926 3.322578 23 H 3.262201 1.068187 2.244562 3.920218 2.898594 16 17 18 19 20 16 H 0.000000 17 C 5.409236 0.000000 18 H 5.790451 1.089075 0.000000 19 C 5.409306 2.840930 3.929868 0.000000 20 H 5.790577 3.929867 5.018701 1.089075 0.000000 21 O 2.083444 4.427049 5.141060 3.601845 3.837476 22 O 2.083444 3.601808 3.837372 4.427150 5.141199 23 H 3.886326 3.064189 3.254520 4.198125 5.013948 21 22 23 21 O 0.000000 22 O 2.332355 0.000000 23 H 3.322578 2.068568 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624687 0.8395765 0.8082552 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4288588475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000370 0.000000 0.000025 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574474088926E-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=2.39D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000653828 -0.000002645 0.000151745 2 6 -0.000653769 0.000002650 0.000151699 3 1 -0.000065620 0.000000810 0.000022288 4 1 -0.000065608 -0.000000810 0.000022274 5 6 -0.000279980 -0.000002557 -0.000082910 6 1 -0.000027349 0.000001616 -0.000022910 7 1 -0.000006633 0.000000616 -0.000003552 8 6 -0.000280152 0.000002600 -0.000082806 9 1 -0.000006686 -0.000000628 -0.000003537 10 1 -0.000027354 -0.000001583 -0.000022867 11 6 0.000607751 -0.000000009 -0.000117191 12 6 0.000412172 0.000001076 0.000061694 13 6 0.000412176 -0.000001130 0.000061694 14 1 0.000053589 -0.000000001 -0.000008324 15 1 0.000028824 0.000000667 0.000011925 16 1 0.000050031 0.000000000 -0.000013298 17 6 -0.000493123 -0.000003318 0.000051465 18 1 -0.000042658 -0.000000499 0.000005427 19 6 -0.000493145 0.000003348 0.000051504 20 1 -0.000042666 0.000000502 0.000005436 21 8 0.000772603 0.000001010 -0.000125836 22 8 0.000772605 -0.000001044 -0.000125844 23 1 0.000028823 -0.000000674 0.000011925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772605 RMS 0.000226594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 36 Step number 1 out of a maximum of 20 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 9.27741 # 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 -2.216422 -0.730695 -0.630383 2 6 0 -2.216324 0.731062 -0.630170 3 1 0 -2.725199 -1.222646 -1.455929 4 1 0 -2.725021 1.223323 -1.455580 5 6 0 -0.912028 -0.771555 1.504667 6 1 0 0.139720 -1.137223 1.500625 7 1 0 -1.356368 -1.138834 2.452922 8 6 0 -0.911972 0.771124 1.504922 9 1 0 -1.356349 1.138124 2.453268 10 1 0 0.139802 1.136716 1.501070 11 6 0 2.537469 -0.000132 0.383289 12 6 0 1.074589 0.672374 -1.245982 13 6 0 1.074525 -0.672080 -1.246155 14 1 0 2.259163 -0.000255 1.444457 15 1 0 0.578476 -1.449040 -1.785909 16 1 0 3.613360 -0.000155 0.164387 17 6 0 -1.625647 1.420475 0.357489 18 1 0 -1.624250 2.509351 0.378077 19 6 0 -1.625820 -1.420475 0.357064 20 1 0 -1.624568 -2.509358 0.377334 21 8 0 1.937882 -1.166203 -0.252597 22 8 0 1.937992 1.166159 -0.252297 23 1 0 0.578614 1.449520 -1.785536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 H 1.087381 2.181240 0.000000 4 H 2.181240 1.087380 2.445969 0.000000 5 C 2.502309 2.918317 3.500886 4.003692 0.000000 6 H 3.202790 3.685338 4.117799 4.745321 1.113510 7 H 3.226925 3.706952 4.142444 4.767535 1.109738 8 C 2.918317 2.502310 4.003692 3.500886 1.542679 9 H 3.706900 3.226894 4.767473 4.142417 2.178104 10 H 3.685391 3.202822 4.745383 4.117827 2.178958 11 C 4.915356 4.915312 5.707271 5.707196 3.708317 12 C 3.630194 3.348548 4.251302 3.845063 3.687499 13 C 3.348573 3.630143 3.845131 4.251231 3.394601 14 H 4.986920 4.986872 5.894943 5.894867 3.264197 15 H 3.108490 3.728202 3.327824 4.261893 3.675389 16 H 5.928888 5.928847 6.655618 6.655545 4.782317 17 C 2.439762 1.341514 3.388744 2.129487 2.574930 18 H 3.444642 2.128245 4.301566 2.495570 3.541301 19 C 1.341514 2.439762 2.129487 3.388745 1.499196 20 H 2.128245 3.444642 2.495570 4.301566 2.190560 21 O 4.194118 4.582532 4.816173 5.375841 3.371307 22 O 4.582593 4.194096 5.375916 4.816104 3.868368 23 H 3.728262 3.108493 4.261959 3.327768 4.240357 6 7 8 9 10 6 H 0.000000 7 H 1.773457 0.000000 8 C 2.178959 2.178103 0.000000 9 H 2.884953 2.276957 1.109739 0.000000 10 H 2.273939 2.884904 1.113508 1.773457 0.000000 11 C 2.879343 4.554337 3.708307 4.554367 2.879351 12 C 3.419425 4.782459 3.394649 4.450935 2.938662 13 C 2.938541 4.450874 3.687470 4.782439 3.419459 14 H 2.405804 3.922427 3.264166 3.922440 2.405743 15 H 3.330322 4.669854 4.240299 5.329877 4.205092 16 H 3.891611 5.588576 4.782315 5.588619 3.891633 17 C 3.311359 3.318646 1.499196 2.131791 2.122524 18 H 4.203476 4.205472 2.190560 2.501690 2.501424 19 C 2.122520 2.131794 2.574929 3.318601 3.311403 20 H 2.501449 2.501666 3.541300 4.205421 4.203526 21 O 2.511576 4.262941 3.868304 4.845986 3.407620 22 O 3.407651 4.846030 3.371374 4.263045 2.511703 23 H 4.205083 5.329940 3.675484 4.669958 3.330493 11 12 13 14 15 11 C 0.000000 12 C 2.290591 0.000000 13 C 2.290591 1.344454 0.000000 14 H 1.097056 3.015644 3.015645 0.000000 15 H 3.262271 2.244560 1.068207 3.919051 0.000000 16 H 1.097935 2.981073 2.981073 1.863445 3.887602 17 C 4.398900 3.228319 3.773777 4.276882 4.205524 18 H 4.859777 3.646338 4.476944 4.745123 5.020329 19 C 4.398981 3.773854 3.228354 4.276978 3.074422 20 H 4.859918 4.477054 3.646424 4.745284 3.264551 21 O 1.457250 2.261073 1.405952 2.083902 2.068581 22 O 1.457249 1.405951 2.261073 2.083902 3.322577 23 H 3.262270 1.068207 2.244560 3.919050 2.898560 16 17 18 19 20 16 H 0.000000 17 C 5.431636 0.000000 18 H 5.811699 1.089072 0.000000 19 C 5.431707 2.840950 3.929883 0.000000 20 H 5.811827 3.929883 5.018709 1.089072 0.000000 21 O 2.083452 4.445429 5.157153 3.624405 3.859006 22 O 2.083452 3.624367 3.858900 4.445531 5.157295 23 H 3.887602 3.074438 3.264518 4.205607 5.020431 21 22 23 21 O 0.000000 22 O 2.332361 0.000000 23 H 3.322577 2.068581 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7655270 0.8322895 0.8008698 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9884922006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575797055297E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-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 -0.000608796 -0.000003861 0.000138695 2 6 -0.000608727 0.000003864 0.000138644 3 1 -0.000061805 0.000001046 0.000022298 4 1 -0.000061792 -0.000001045 0.000022281 5 6 -0.000224395 -0.000003108 -0.000106993 6 1 -0.000023592 0.000001624 -0.000025006 7 1 -0.000001583 0.000000843 -0.000006454 8 6 -0.000224563 0.000003145 -0.000106885 9 1 -0.000001639 -0.000000854 -0.000006436 10 1 -0.000023593 -0.000001591 -0.000024962 11 6 0.000569859 -0.000000008 -0.000114365 12 6 0.000349248 0.000001062 0.000091031 13 6 0.000349250 -0.000001113 0.000091028 14 1 0.000053813 0.000000000 -0.000007631 15 1 0.000023446 0.000000924 0.000015097 16 1 0.000045749 0.000000000 -0.000016307 17 6 -0.000439748 -0.000005183 0.000029385 18 1 -0.000037672 -0.000000650 0.000003405 19 6 -0.000439786 0.000005212 0.000029437 20 1 -0.000037682 0.000000654 0.000003416 21 8 0.000690278 0.000001774 -0.000092381 22 8 0.000690283 -0.000001804 -0.000092393 23 1 0.000023446 -0.000000930 0.000015096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690283 RMS 0.000204342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 37 Step number 1 out of a maximum of 20 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 9.53510 # 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 -2.230822 -0.730695 -0.627269 2 6 0 -2.230723 0.731062 -0.627057 3 1 0 -2.743302 -1.222636 -1.450548 4 1 0 -2.743119 1.223313 -1.450203 5 6 0 -0.916866 -0.771557 1.501870 6 1 0 0.134978 -1.136928 1.493038 7 1 0 -1.356784 -1.138860 2.452180 8 6 0 -0.916814 0.771127 1.502127 9 1 0 -1.356780 1.138144 2.452526 10 1 0 0.135055 1.136428 1.493496 11 6 0 2.550931 -0.000132 0.380622 12 6 0 1.082338 0.672372 -1.243563 13 6 0 1.082275 -0.672079 -1.243736 14 1 0 2.274868 -0.000255 1.442377 15 1 0 0.584047 -1.449024 -1.781545 16 1 0 3.626322 -0.000154 0.159332 17 6 0 -1.635761 1.420484 0.358005 18 1 0 -1.634616 2.509355 0.378763 19 6 0 -1.635935 -1.420483 0.357581 20 1 0 -1.634937 -2.509361 0.378022 21 8 0 1.949906 -1.166203 -0.253945 22 8 0 1.950017 1.166159 -0.253645 23 1 0 0.584185 1.449502 -1.781172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 H 1.087396 2.181241 0.000000 4 H 2.181241 1.087396 2.445949 0.000000 5 C 2.502275 2.918289 3.500873 4.003678 0.000000 6 H 3.202770 3.685204 4.117832 4.745192 1.113531 7 H 3.227003 3.707031 4.142552 4.767639 1.109743 8 C 2.918289 2.502276 4.003678 3.500873 1.542684 9 H 3.706973 3.226968 4.767569 4.142522 2.178125 10 H 3.685263 3.202807 4.745263 4.117863 2.178765 11 C 4.941126 4.941080 5.733812 5.733734 3.725307 12 C 3.650403 3.370445 4.274274 3.870447 3.690413 13 C 3.370472 3.650350 3.870519 4.274199 3.397766 14 H 5.011808 5.011760 5.919904 5.919826 3.284146 15 H 3.125994 3.742799 3.351426 4.280327 3.673216 16 H 5.954709 5.954667 6.682685 6.682608 4.799794 17 C 2.439760 1.341502 3.388745 2.129491 2.574933 18 H 3.444632 2.128225 4.301549 2.495556 3.541316 19 C 1.341502 2.439761 2.129491 3.388745 1.499187 20 H 2.128225 3.444632 2.495556 4.301549 2.190576 21 O 4.219897 4.606136 4.843681 5.400491 3.384821 22 O 4.606198 4.219873 5.400570 4.843608 3.880154 23 H 3.742861 3.125995 4.280397 3.351366 4.238469 6 7 8 9 10 6 H 0.000000 7 H 1.773503 0.000000 8 C 2.178767 2.178124 0.000000 9 H 2.884773 2.277004 1.109743 0.000000 10 H 2.273356 2.884717 1.113529 1.773503 0.000000 11 C 2.892508 4.567088 3.725302 4.567129 2.892528 12 C 3.414680 4.784182 3.397819 4.452787 2.933289 13 C 2.933153 4.452717 3.690388 4.784167 3.414728 14 H 2.423576 3.937642 3.284119 3.937667 2.423523 15 H 3.319934 4.667704 4.238414 5.328002 4.196671 16 H 3.906470 5.602245 4.799797 5.602300 3.906502 17 C 3.311219 3.318680 1.499188 2.131799 2.122691 18 H 4.203386 4.205439 2.190576 2.501581 2.501858 19 C 2.122687 2.131803 2.574932 3.318629 3.311269 20 H 2.501886 2.501554 3.541315 4.205381 4.203443 21 O 2.519279 4.272945 3.880093 4.854809 3.413114 22 O 3.413133 4.854846 3.384893 4.273061 2.519419 23 H 4.196648 5.328062 3.673315 4.667814 3.320118 11 12 13 14 15 11 C 0.000000 12 C 2.290633 0.000000 13 C 2.290634 1.344451 0.000000 14 H 1.097058 3.014769 3.014769 0.000000 15 H 3.262344 2.244557 1.068229 3.918097 0.000000 16 H 1.097922 2.981989 2.981989 1.863500 3.888658 17 C 4.421205 3.242338 3.785778 4.299696 4.211804 18 H 4.880198 3.659001 4.487262 4.765867 5.025750 19 C 4.421287 3.785857 3.242375 4.299793 3.083018 20 H 4.880341 4.487376 3.659091 4.766030 3.272910 21 O 1.457267 2.261056 1.405927 2.083877 2.068604 22 O 1.457267 1.405926 2.261056 2.083877 3.322579 23 H 3.262343 1.068229 2.244557 3.918096 2.898526 16 17 18 19 20 16 H 0.000000 17 C 5.454100 0.000000 18 H 5.832945 1.089070 0.000000 19 C 5.454171 2.840967 3.929896 0.000000 20 H 5.833077 3.929896 5.018716 1.089070 0.000000 21 O 2.083467 4.463456 5.172895 3.646489 3.880020 22 O 2.083467 3.646450 3.879910 4.463560 5.173040 23 H 3.888658 3.083031 3.272871 4.211890 5.025855 21 22 23 21 O 0.000000 22 O 2.332362 0.000000 23 H 3.322579 2.068603 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691741 0.8252901 0.7936525 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5713306708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000318 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.576998480206E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566695 -0.000005187 0.000128032 2 6 -0.000566615 0.000005186 0.000127975 3 1 -0.000057987 0.000001312 0.000022486 4 1 -0.000057973 -0.000001311 0.000022467 5 6 -0.000177316 -0.000003731 -0.000126168 6 1 -0.000020686 0.000001676 -0.000026583 7 1 0.000002733 0.000001080 -0.000009104 8 6 -0.000177482 0.000003759 -0.000126057 9 1 0.000002674 -0.000001090 -0.000009080 10 1 -0.000020682 -0.000001642 -0.000026537 11 6 0.000532471 -0.000000006 -0.000110331 12 6 0.000296171 0.000001042 0.000113845 13 6 0.000296169 -0.000001089 0.000113845 14 1 0.000053273 0.000000000 -0.000007578 15 1 0.000019077 0.000001208 0.000017620 16 1 0.000041211 0.000000000 -0.000018193 17 6 -0.000393225 -0.000007198 0.000011372 18 1 -0.000033384 -0.000000828 0.000001798 19 6 -0.000393278 0.000007225 0.000011438 20 1 -0.000033398 0.000000832 0.000001812 21 8 0.000617929 0.000002664 -0.000065335 22 8 0.000617938 -0.000002690 -0.000065348 23 1 0.000019077 -0.000001214 0.000017621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617938 RMS 0.000185232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 38 Step number 1 out of a maximum of 20 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 9.79278 # 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 -2.245535 -0.730695 -0.624165 2 6 0 -2.245434 0.731063 -0.623954 3 1 0 -2.762118 -1.222628 -1.444901 4 1 0 -2.761929 1.223304 -1.444560 5 6 0 -0.921002 -0.771559 1.498378 6 1 0 0.130908 -1.136657 1.484347 7 1 0 -1.356096 -1.138878 2.450906 8 6 0 -0.920954 0.771130 1.498638 9 1 0 -1.356108 1.138157 2.451253 10 1 0 0.130978 1.136166 1.484819 11 6 0 2.564699 -0.000132 0.377837 12 6 0 1.089505 0.672369 -1.240416 13 6 0 1.089441 -0.672078 -1.240589 14 1 0 2.291728 -0.000256 1.440394 15 1 0 0.588801 -1.449006 -1.776223 16 1 0 3.639407 -0.000154 0.153299 17 6 0 -1.645661 1.420491 0.358168 18 1 0 -1.644696 2.509359 0.379062 19 6 0 -1.645837 -1.420490 0.357746 20 1 0 -1.645023 -2.509364 0.378325 21 8 0 1.961726 -1.166202 -0.254924 22 8 0 1.961836 1.166157 -0.254624 23 1 0 0.588939 1.449483 -1.775850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 H 1.087411 2.181243 0.000000 4 H 2.181243 1.087411 2.445932 0.000000 5 C 2.502248 2.918267 3.500866 4.003670 0.000000 6 H 3.202828 3.685147 4.117946 4.745146 1.113556 7 H 3.227038 3.707070 4.142611 4.767696 1.109748 8 C 2.918267 2.502249 4.003670 3.500866 1.542689 9 H 3.707004 3.226999 4.767618 4.142576 2.178142 10 H 3.685214 3.202869 4.745226 4.117981 2.178591 11 C 4.967503 4.967455 5.761237 5.761154 3.741767 12 C 3.670265 3.391944 4.297420 3.895991 3.691619 13 C 3.391973 3.670209 3.896069 4.297340 3.399076 14 H 5.038124 5.038074 5.946467 5.946385 3.304527 15 H 3.142717 3.756769 3.374860 4.298678 3.668985 16 H 5.980860 5.980815 6.710305 6.710224 4.816806 17 C 2.439760 1.341493 3.388748 2.129499 2.574935 18 H 3.444622 2.128207 4.301534 2.495545 3.541330 19 C 1.341493 2.439760 2.129499 3.388748 1.499180 20 H 2.128207 3.444622 2.495545 4.301534 2.190592 21 O 4.245827 4.629901 4.871748 5.425669 3.397047 22 O 4.629966 4.245802 5.425753 4.871670 3.890824 23 H 3.756833 3.142715 4.298754 3.374793 4.234798 6 7 8 9 10 6 H 0.000000 7 H 1.773534 0.000000 8 C 2.178593 2.178140 0.000000 9 H 2.884597 2.277035 1.109749 0.000000 10 H 2.272822 2.884534 1.113554 1.773534 0.000000 11 C 2.905063 4.578973 3.741767 4.579027 2.905096 12 C 3.408198 4.784082 3.399134 4.452684 2.925882 13 C 2.925730 4.452606 3.691599 4.784073 3.408262 14 H 2.441819 3.952748 3.304505 3.952787 2.441775 15 H 3.307346 4.663414 4.234746 5.324249 4.186539 16 H 3.920828 5.615224 4.816815 5.615292 3.920872 17 C 3.311114 3.318700 1.499180 2.131797 2.122882 18 H 4.203314 4.205408 2.190591 2.501490 2.502274 19 C 2.122878 2.131801 2.574935 3.318643 3.311171 20 H 2.502306 2.501460 3.541330 4.205343 4.203379 21 O 2.525436 4.281379 3.890768 4.862250 3.417490 22 O 3.417494 4.862279 3.397124 4.281508 2.525590 23 H 4.186501 5.324307 3.669088 4.663532 3.307546 11 12 13 14 15 11 C 0.000000 12 C 2.290677 0.000000 13 C 2.290677 1.344447 0.000000 14 H 1.097060 3.014051 3.014052 0.000000 15 H 3.262420 2.244555 1.068252 3.917328 0.000000 16 H 1.097913 2.982739 2.982739 1.863559 3.889527 17 C 4.443612 3.255194 3.796795 4.323512 4.216925 18 H 4.900669 3.670571 4.496700 4.787486 5.030150 19 C 4.443696 3.796876 3.255233 4.323610 3.090023 20 H 4.900817 4.496820 3.670667 4.787652 3.279696 21 O 1.457286 2.261041 1.405907 2.083850 2.068635 22 O 1.457286 1.405907 2.261041 2.083850 3.322584 23 H 3.262420 1.068252 2.244555 3.917327 2.898489 16 17 18 19 20 16 H 0.000000 17 C 5.476508 0.000000 18 H 5.854090 1.089068 0.000000 19 C 5.476582 2.840981 3.929907 0.000000 20 H 5.854226 3.929907 5.018722 1.089068 0.000000 21 O 2.083489 4.481082 5.188252 3.668042 3.900477 22 O 2.083489 3.668002 3.900362 4.481188 5.188401 23 H 3.889527 3.090034 3.279650 4.217013 5.030261 21 22 23 21 O 0.000000 22 O 2.332359 0.000000 23 H 3.322584 2.068635 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7733872 0.8185891 0.7866237 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1780931220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000292 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578095471849E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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 -0.000527254 -0.000006586 0.000119474 2 6 -0.000527162 0.000006582 0.000119408 3 1 -0.000054175 0.000001596 0.000022803 4 1 -0.000054161 -0.000001595 0.000022780 5 6 -0.000138111 -0.000004388 -0.000140701 6 1 -0.000018526 0.000001746 -0.000027607 7 1 0.000006303 0.000001322 -0.000011482 8 6 -0.000138276 0.000004408 -0.000140587 9 1 0.000006240 -0.000001330 -0.000011453 10 1 -0.000018515 -0.000001713 -0.000027560 11 6 0.000495786 -0.000000003 -0.000105418 12 6 0.000252008 0.000001017 0.000130557 13 6 0.000252007 -0.000001057 0.000130556 14 1 0.000052104 0.000000000 -0.000007984 15 1 0.000015620 0.000001497 0.000019504 16 1 0.000036571 0.000000001 -0.000019163 17 6 -0.000352615 -0.000009298 -0.000003085 18 1 -0.000029672 -0.000001021 0.000000534 19 6 -0.000352683 0.000009323 -0.000003003 20 1 -0.000029688 0.000001024 0.000000549 21 8 0.000554284 0.000003612 -0.000043806 22 8 0.000554297 -0.000003636 -0.000043820 23 1 0.000015620 -0.000001502 0.000019505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554297 RMS 0.000168736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 39 Step number 1 out of a maximum of 20 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.05047 # 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 -2.260496 -0.730696 -0.621060 2 6 0 -2.260392 0.731063 -0.620851 3 1 0 -2.781546 -1.222620 -1.438992 4 1 0 -2.781350 1.223296 -1.438656 5 6 0 -0.924461 -0.771560 1.494236 6 1 0 0.127476 -1.136410 1.474632 7 1 0 -1.354360 -1.138888 2.449125 8 6 0 -0.924418 0.771133 1.494500 9 1 0 -1.354390 1.138161 2.449472 10 1 0 0.127540 1.135928 1.475121 11 6 0 2.578669 -0.000132 0.374972 12 6 0 1.096123 0.672366 -1.236613 13 6 0 1.096060 -0.672076 -1.236786 14 1 0 2.309514 -0.000256 1.438504 15 1 0 0.592808 -1.448987 -1.770041 16 1 0 3.652529 -0.000154 0.146453 17 6 0 -1.655327 1.420498 0.358006 18 1 0 -1.654479 2.509362 0.379005 19 6 0 -1.655506 -1.420496 0.357585 20 1 0 -1.654813 -2.509366 0.378273 21 8 0 1.973315 -1.166198 -0.255563 22 8 0 1.973426 1.166153 -0.255263 23 1 0 0.592946 1.449463 -1.769668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461759 0.000000 3 H 1.087426 2.181246 0.000000 4 H 2.181246 1.087426 2.445916 0.000000 5 C 2.502227 2.918250 3.500864 4.003667 0.000000 6 H 3.202957 3.685161 4.118136 4.745179 1.113585 7 H 3.227033 3.707070 4.142623 4.767710 1.109755 8 C 2.918250 2.502227 4.003667 3.500864 1.542693 9 H 3.706996 3.226988 4.767621 4.142584 2.178152 10 H 3.685237 3.203003 4.745269 4.118175 2.178436 11 C 4.994329 4.994279 5.789374 5.789286 3.757629 12 C 3.689767 3.413034 4.320677 3.921625 3.691236 13 C 3.413066 3.689707 3.921710 4.320589 3.398660 14 H 5.065603 5.065551 5.974366 5.974280 3.325148 15 H 3.158710 3.770147 3.398102 4.316927 3.662857 16 H 6.007215 6.007168 6.738351 6.738264 4.833263 17 C 2.439761 1.341486 3.388752 2.129510 2.574937 18 H 3.444613 2.128189 4.301521 2.495535 3.541344 19 C 1.341486 2.439761 2.129510 3.388753 1.499173 20 H 2.128189 3.444613 2.495535 4.301521 2.190607 21 O 4.271815 4.653741 4.900244 5.451259 3.408026 22 O 4.653809 4.271788 5.451349 4.900161 3.900414 23 H 3.770215 3.158705 4.317009 3.398028 4.229484 6 7 8 9 10 6 H 0.000000 7 H 1.773551 0.000000 8 C 2.178438 2.178151 0.000000 9 H 2.884425 2.277049 1.109756 0.000000 10 H 2.272338 2.884354 1.113583 1.773550 0.000000 11 C 2.916972 4.589945 3.757634 4.590013 2.917018 12 C 3.400117 4.782277 3.398723 4.450753 2.916598 13 C 2.916427 4.450665 3.691220 4.782276 3.400198 14 H 2.460374 3.967596 3.325131 3.967649 2.460339 15 H 3.292740 4.657144 4.229437 5.318760 4.174846 16 H 3.934608 5.627429 4.833276 5.627513 3.934665 17 C 3.311044 3.318707 1.499173 2.131785 2.123097 18 H 4.203262 4.205377 2.190607 2.501415 2.502675 19 C 2.123092 2.131790 2.574937 3.318642 3.311108 20 H 2.502711 2.501382 3.541343 4.205303 4.203335 21 O 2.530135 4.288299 3.900362 4.868357 3.420809 22 O 3.420799 4.868377 3.408110 4.288442 2.530304 23 H 4.174791 5.318814 3.662965 4.657271 3.292956 11 12 13 14 15 11 C 0.000000 12 C 2.290721 0.000000 13 C 2.290722 1.344442 0.000000 14 H 1.097062 3.013468 3.013469 0.000000 15 H 3.262500 2.244552 1.068276 3.916716 0.000000 16 H 1.097905 2.983348 2.983348 1.863622 3.890239 17 C 4.466005 3.266954 3.806883 4.348101 4.220976 18 H 4.921090 3.681112 4.505307 4.809778 5.033610 19 C 4.466091 3.806968 3.266996 4.348201 3.095565 20 H 4.921244 4.505433 3.681216 4.809949 3.285035 21 O 1.457305 2.261028 1.405893 2.083822 2.068674 22 O 1.457305 1.405892 2.261028 2.083822 3.322592 23 H 3.262499 1.068276 2.244552 3.916715 2.898450 16 17 18 19 20 16 H 0.000000 17 C 5.498758 0.000000 18 H 5.875040 1.089067 0.000000 19 C 5.498835 2.840994 3.929916 0.000000 20 H 5.875182 3.929916 5.018728 1.089067 0.000000 21 O 2.083515 4.498278 5.203202 3.689032 3.920352 22 O 2.083515 3.688989 3.920230 4.498387 5.203357 23 H 3.890238 3.095572 3.284981 4.221067 5.033726 21 22 23 21 O 0.000000 22 O 2.332352 0.000000 23 H 3.322592 2.068674 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7781296 0.8121842 0.7797943 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8084785632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000268 0.000000 -0.000095 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579101748375E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.86D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000490095 -0.000008005 0.000112670 2 6 -0.000489992 0.000007996 0.000112598 3 1 -0.000050372 0.000001885 0.000023180 4 1 -0.000050357 -0.000001883 0.000023153 5 6 -0.000106128 -0.000005039 -0.000150836 6 1 -0.000016990 0.000001819 -0.000028072 7 1 0.000009130 0.000001558 -0.000013558 8 6 -0.000106288 0.000005047 -0.000150721 9 1 0.000009065 -0.000001564 -0.000013523 10 1 -0.000016972 -0.000001783 -0.000028025 11 6 0.000459944 0.000000001 -0.000099868 12 6 0.000215796 0.000000987 0.000141563 13 6 0.000215797 -0.000001024 0.000141562 14 1 0.000050408 0.000000000 -0.000008657 15 1 0.000012966 0.000001769 0.000020753 16 1 0.000031993 0.000000001 -0.000019403 17 6 -0.000317116 -0.000011407 -0.000014395 18 1 -0.000026441 -0.000001217 -0.000000443 19 6 -0.000317198 0.000011429 -0.000014297 20 1 -0.000026459 0.000001220 -0.000000425 21 8 0.000498163 0.000004542 -0.000026999 22 8 0.000498181 -0.000004557 -0.000027010 23 1 0.000012966 -0.000001774 0.000020753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498181 RMS 0.000154347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 40 Step number 1 out of a maximum of 20 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 10.30817 # 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 -2.275646 -0.730696 -0.617940 2 6 0 -2.275539 0.731064 -0.617734 3 1 0 -2.801484 -1.222613 -1.432826 4 1 0 -2.801280 1.223288 -1.432497 5 6 0 -0.927298 -0.771562 1.489509 6 1 0 0.124623 -1.136187 1.464005 7 1 0 -1.351672 -1.138890 2.446874 8 6 0 -0.927260 0.771135 1.489775 9 1 0 -1.351722 1.138156 2.447222 10 1 0 0.124680 1.135715 1.464513 11 6 0 2.592746 -0.000132 0.372059 12 6 0 1.102256 0.672364 -1.232247 13 6 0 1.102192 -0.672074 -1.232420 14 1 0 2.328005 -0.000256 1.436700 15 1 0 0.596173 -1.448967 -1.763127 16 1 0 3.665615 -0.000154 0.138958 17 6 0 -1.664756 1.420503 0.357555 18 1 0 -1.663965 2.509364 0.378629 19 6 0 -1.664938 -1.420501 0.357137 20 1 0 -1.664307 -2.509368 0.377903 21 8 0 1.984663 -1.166194 -0.255899 22 8 0 1.984774 1.166148 -0.255600 23 1 0 0.596311 1.449441 -1.762754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461760 0.000000 3 H 1.087441 2.181250 0.000000 4 H 2.181250 1.087441 2.445902 0.000000 5 C 2.502210 2.918237 3.500866 4.003667 0.000000 6 H 3.203157 3.685246 4.118399 4.745288 1.113615 7 H 3.226986 3.707031 4.142589 4.767680 1.109763 8 C 2.918237 2.502210 4.003667 3.500867 1.542697 9 H 3.706948 3.226936 4.767580 4.142545 2.178157 10 H 3.685332 3.203208 4.745390 4.118443 2.178299 11 C 5.021461 5.021408 5.818058 5.817963 3.772865 12 C 3.708931 3.433739 4.344002 3.947304 3.689439 13 C 3.433775 3.708868 3.947397 4.343906 3.396708 14 H 5.093987 5.093932 6.003333 6.003242 3.345848 15 H 3.174069 3.783013 3.421171 4.335084 3.655062 16 H 6.033670 6.033620 6.766704 6.766610 4.849114 17 C 2.439762 1.341481 3.388758 2.129523 2.574939 18 H 3.444604 2.128171 4.301509 2.495526 3.541357 19 C 1.341481 2.439762 2.129523 3.388759 1.499167 20 H 2.128171 3.444604 2.495526 4.301509 2.190621 21 O 4.297786 4.677588 4.929051 5.477157 3.417850 22 O 4.677659 4.297756 5.477254 4.928962 3.909001 23 H 3.783086 3.174060 4.335175 3.421087 4.222730 6 7 8 9 10 6 H 0.000000 7 H 1.773552 0.000000 8 C 2.178302 2.178156 0.000000 9 H 2.884258 2.277046 1.109763 0.000000 10 H 2.271903 2.884177 1.113613 1.773552 0.000000 11 C 2.928242 4.600007 3.772875 4.600090 2.928302 12 C 3.390634 4.778947 3.396777 4.447185 2.905660 13 C 2.905470 4.447086 3.689428 4.778953 3.390734 14 H 2.479109 3.982081 3.345835 3.982151 2.479082 15 H 3.276366 4.649125 4.222686 5.311735 4.161796 16 H 3.947778 5.638827 4.849133 5.638927 3.947849 17 C 3.311008 3.318700 1.499167 2.131763 2.123333 18 H 4.203229 4.205345 2.190621 2.501357 2.503060 19 C 2.123328 2.131770 2.574938 3.318626 3.311081 20 H 2.503101 2.501318 3.541356 4.205261 4.203312 21 O 2.533519 4.293816 3.908953 4.873228 3.423176 22 O 3.423150 4.873237 3.417940 4.293976 2.533705 23 H 4.161723 5.311786 3.655176 4.649260 3.276600 11 12 13 14 15 11 C 0.000000 12 C 2.290766 0.000000 13 C 2.290767 1.344438 0.000000 14 H 1.097064 3.012998 3.012999 0.000000 15 H 3.262583 2.244549 1.068301 3.916236 0.000000 16 H 1.097899 2.983839 2.983839 1.863688 3.890818 17 C 4.488289 3.277734 3.816137 4.373243 4.224092 18 H 4.941377 3.690728 4.513165 4.832550 5.036242 19 C 4.488379 3.816227 3.277781 4.373345 3.099831 20 H 4.941539 4.513299 3.690841 4.832728 3.289108 21 O 1.457325 2.261015 1.405881 2.083792 2.068719 22 O 1.457325 1.405881 2.261016 2.083791 3.322601 23 H 3.262582 1.068301 2.244548 3.916235 2.898409 16 17 18 19 20 16 H 0.000000 17 C 5.520770 0.000000 18 H 5.895723 1.089066 0.000000 19 C 5.520850 2.841004 3.929924 0.000000 20 H 5.895873 3.929924 5.018733 1.089066 0.000000 21 O 2.083546 4.515040 5.217743 3.709457 3.939645 22 O 2.083545 3.709411 3.939515 4.515152 5.217906 23 H 3.890817 3.099834 3.289043 4.224187 5.036366 21 22 23 21 O 0.000000 22 O 2.332342 0.000000 23 H 3.322601 2.068719 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833524 0.8060603 0.7731643 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4611364353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000245 0.000000 -0.000119 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580027870425E-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=3.87D-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=7.22D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454809 -0.000009391 0.000107242 2 6 -0.000454695 0.000009378 0.000107164 3 1 -0.000046574 0.000002166 0.000023545 4 1 -0.000046560 -0.000002163 0.000023514 5 6 -0.000080705 -0.000005646 -0.000156806 6 1 -0.000015955 0.000001877 -0.000027991 7 1 0.000011231 0.000001777 -0.000015293 8 6 -0.000080859 0.000005641 -0.000156692 9 1 0.000011165 -0.000001781 -0.000015252 10 1 -0.000015929 -0.000001841 -0.000027944 11 6 0.000425017 0.000000001 -0.000093840 12 6 0.000186567 0.000000956 0.000147281 13 6 0.000186559 -0.000000983 0.000147278 14 1 0.000048258 -0.000000001 -0.000009415 15 1 0.000010998 0.000002002 0.000021380 16 1 0.000027625 0.000000002 -0.000019061 17 6 -0.000286011 -0.000013445 -0.000022903 18 1 -0.000023617 -0.000001408 -0.000001173 19 6 -0.000286108 0.000013462 -0.000022785 20 1 -0.000023638 0.000001411 -0.000001152 21 8 0.000448514 0.000005372 -0.000014232 22 8 0.000448529 -0.000005382 -0.000014245 23 1 0.000010998 -0.000002006 0.000021381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454809 RMS 0.000141596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 41 Step number 1 out of a maximum of 20 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 10.56587 # 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 -2.290939 -0.730698 -0.614788 2 6 0 -2.290827 0.731065 -0.614585 3 1 0 -2.821838 -1.222608 -1.426409 4 1 0 -2.821624 1.223282 -1.426087 5 6 0 -0.929589 -0.771563 1.484271 6 1 0 0.122267 -1.135990 1.452603 7 1 0 -1.348160 -1.138883 2.444202 8 6 0 -0.929556 0.771138 1.484541 9 1 0 -1.348230 1.138141 2.444549 10 1 0 0.122318 1.135528 1.453130 11 6 0 2.606852 -0.000132 0.369126 12 6 0 1.107987 0.672361 -1.227424 13 6 0 1.107923 -0.672072 -1.227598 14 1 0 2.346991 -0.000256 1.434972 15 1 0 0.599027 -1.448946 -1.755627 16 1 0 3.678607 -0.000153 0.130981 17 6 0 -1.673960 1.420507 0.356859 18 1 0 -1.673167 2.509367 0.377976 19 6 0 -1.674146 -1.420505 0.356444 20 1 0 -1.673518 -2.509370 0.377257 21 8 0 1.995773 -1.166188 -0.255975 22 8 0 1.995885 1.166142 -0.255676 23 1 0 0.599165 1.449419 -1.755254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461762 0.000000 3 H 1.087455 2.181254 0.000000 4 H 2.181254 1.087455 2.445890 0.000000 5 C 2.502197 2.918228 3.500872 4.003671 0.000000 6 H 3.203425 3.685401 4.118734 4.745473 1.113647 7 H 3.226897 3.706953 4.142507 4.767604 1.109771 8 C 2.918228 2.502198 4.003671 3.500872 1.542701 9 H 3.706859 3.226840 4.767491 4.142458 2.178156 10 H 3.685497 3.203483 4.745588 4.118784 2.178181 11 C 5.048779 5.048722 5.847142 5.847040 3.787488 12 C 3.727814 3.454121 4.367382 3.973012 3.686451 13 C 3.454162 3.727745 3.973115 4.367277 3.393462 14 H 5.123032 5.122975 6.033112 6.033016 3.366500 15 H 3.188934 3.795482 3.444116 4.353189 3.645882 16 H 6.060144 6.060090 6.795266 6.795164 4.864353 17 C 2.439763 1.341477 3.388765 2.129537 2.574940 18 H 3.444596 2.128154 4.301498 2.495518 3.541369 19 C 1.341477 2.439763 2.129537 3.388766 1.499161 20 H 2.128154 3.444596 2.495518 4.301499 2.190635 21 O 4.323691 4.701395 4.958072 5.503276 3.426650 22 O 4.701471 4.323657 5.503381 4.957976 3.916697 23 H 3.795560 3.188921 4.353290 3.444022 4.214780 6 7 8 9 10 6 H 0.000000 7 H 1.773536 0.000000 8 C 2.178185 2.178154 0.000000 9 H 2.884093 2.277024 1.109772 0.000000 10 H 2.271518 2.884002 1.113645 1.773536 0.000000 11 C 2.938921 4.609209 3.787504 4.609308 2.938996 12 C 3.379989 4.774316 3.393537 4.442222 2.893343 13 C 2.893132 4.442113 3.686444 4.774330 3.380109 14 H 2.497920 3.996143 3.366492 3.996230 2.497901 15 H 3.258525 4.639638 4.214739 5.303424 4.147635 16 H 3.960349 5.649431 4.864379 5.649549 3.960434 17 C 3.311006 3.318678 1.499161 2.131732 2.123590 18 H 4.203217 4.205311 2.190635 2.501313 2.503428 19 C 2.123584 2.131738 2.574940 3.318595 3.311088 20 H 2.503475 2.501270 3.541368 4.205217 4.203309 21 O 2.535780 4.298091 3.916654 4.877000 3.424730 22 O 3.424687 4.876999 3.426747 4.298268 2.535983 23 H 4.147544 5.303471 3.646001 4.639783 3.258779 11 12 13 14 15 11 C 0.000000 12 C 2.290811 0.000000 13 C 2.290812 1.344433 0.000000 14 H 1.097066 3.012623 3.012624 0.000000 15 H 3.262667 2.244545 1.068327 3.915865 0.000000 16 H 1.097894 2.984229 2.984229 1.863758 3.891285 17 C 4.510401 3.287689 3.824691 4.398743 4.226444 18 H 4.961474 3.699556 4.520385 4.855627 5.038191 19 C 4.510495 3.824786 3.287742 4.398849 3.103058 20 H 4.961644 4.520530 3.699681 4.855812 3.292136 21 O 1.457345 2.261004 1.405873 2.083759 2.068770 22 O 1.457345 1.405872 2.261005 2.083759 3.322612 23 H 3.262667 1.068327 2.244544 3.915864 2.898365 16 17 18 19 20 16 H 0.000000 17 C 5.542496 0.000000 18 H 5.916094 1.089064 0.000000 19 C 5.542580 2.841013 3.929931 0.000000 20 H 5.916254 3.929931 5.018737 1.089064 0.000000 21 O 2.083579 4.531391 5.231894 3.729349 3.958387 22 O 2.083579 3.729298 3.958245 4.531508 5.232067 23 H 3.891285 3.103056 3.292059 4.226544 5.038324 21 22 23 21 O 0.000000 22 O 2.332331 0.000000 23 H 3.322612 2.068769 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7889974 0.8001902 0.7667231 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1337462560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000226 0.000000 -0.000138 Rot= 1.000000 0.000000 -0.000095 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580881600655E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.18D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420986 -0.000010691 0.000102814 2 6 -0.000420858 0.000010671 0.000102730 3 1 -0.000042776 0.000002426 0.000023829 4 1 -0.000042762 -0.000002421 0.000023794 5 6 -0.000061177 -0.000006175 -0.000158848 6 1 -0.000015302 0.000001911 -0.000027392 7 1 0.000012635 0.000001969 -0.000016654 8 6 -0.000061318 0.000006160 -0.000158733 9 1 0.000012568 -0.000001972 -0.000016607 10 1 -0.000015269 -0.000001876 -0.000027345 11 6 0.000391018 0.000000001 -0.000087426 12 6 0.000163342 0.000000927 0.000148150 13 6 0.000163339 -0.000000943 0.000148140 14 1 0.000045711 0.000000001 -0.000010108 15 1 0.000009601 0.000002180 0.000021409 16 1 0.000023583 0.000000001 -0.000018259 17 6 -0.000258667 -0.000015333 -0.000028904 18 1 -0.000021139 -0.000001587 -0.000001693 19 6 -0.000258776 0.000015347 -0.000028766 20 1 -0.000021162 0.000001588 -0.000001669 21 8 0.000404389 0.000006042 -0.000004933 22 8 0.000404404 -0.000006044 -0.000004939 23 1 0.000009602 -0.000002183 0.000021409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420986 RMS 0.000130076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 42 Step number 1 out of a maximum of 20 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 10.82358 # 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 -2.306340 -0.730699 -0.611583 2 6 0 -2.306223 0.731066 -0.611383 3 1 0 -2.842523 -1.222604 -1.419746 4 1 0 -2.842297 1.223277 -1.419432 5 6 0 -0.931430 -0.771564 1.478607 6 1 0 0.120308 -1.135819 1.440572 7 1 0 -1.343973 -1.138866 2.441163 8 6 0 -0.931402 0.771140 1.478881 9 1 0 -1.344066 1.138116 2.441511 10 1 0 0.120353 1.135366 1.441120 11 6 0 2.620925 -0.000132 0.366199 12 6 0 1.113419 0.672359 -1.222260 13 6 0 1.113355 -0.672070 -1.222434 14 1 0 2.366281 -0.000257 1.433306 15 1 0 0.601522 -1.448923 -1.747701 16 1 0 3.691466 -0.000152 0.122679 17 6 0 -1.682963 1.420511 0.355965 18 1 0 -1.682109 2.509369 0.377092 19 6 0 -1.683154 -1.420509 0.355554 20 1 0 -1.682473 -2.509373 0.376382 21 8 0 2.006668 -1.166182 -0.255838 22 8 0 2.006780 1.166136 -0.255539 23 1 0 0.601660 1.449395 -1.747327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461765 0.000000 3 H 1.087469 2.181259 0.000000 4 H 2.181259 1.087469 2.445880 0.000000 5 C 2.502187 2.918221 3.500880 4.003677 0.000000 6 H 3.203761 3.685625 4.119140 4.745733 1.113679 7 H 3.226764 3.706833 4.142376 4.767482 1.109782 8 C 2.918221 2.502188 4.003677 3.500880 1.542704 9 H 3.706727 3.226701 4.767355 4.142321 2.178149 10 H 3.685733 3.203826 4.745862 4.119197 2.178080 11 C 5.076192 5.076131 5.876503 5.876393 3.801550 12 C 3.746498 3.474273 4.390827 3.998759 3.682526 13 C 3.474319 3.746424 3.998873 4.390710 3.389198 14 H 5.152524 5.152464 6.063470 6.063368 3.387014 15 H 3.203478 3.807696 3.467019 4.371304 3.635632 16 H 6.086585 6.086527 6.823963 6.823851 4.879015 17 C 2.439765 1.341474 3.388773 2.129552 2.574941 18 H 3.444588 2.128137 4.301489 2.495509 3.541381 19 C 1.341474 2.439765 2.129552 3.388774 1.499155 20 H 2.128136 3.444588 2.495509 4.301489 2.190649 21 O 4.349510 4.725145 4.987235 5.529550 3.434595 22 O 4.725226 4.349472 5.529665 4.987129 3.923650 23 H 3.807781 3.203460 4.371417 3.466913 4.205910 6 7 8 9 10 6 H 0.000000 7 H 1.773502 0.000000 8 C 2.178085 2.178147 0.000000 9 H 2.883930 2.276982 1.109783 0.000000 10 H 2.271184 2.883828 1.113677 1.773503 0.000000 11 C 2.949092 4.617640 3.801572 4.617757 2.949181 12 C 3.368449 4.768645 3.389279 4.436144 2.879956 13 C 2.879723 4.436023 3.682525 4.768667 3.368590 14 H 2.516733 4.009762 3.387011 4.009869 2.516722 15 H 3.239550 4.629003 4.205873 5.294108 4.132632 16 H 3.972373 5.659301 4.879046 5.659436 3.972472 17 C 3.311039 3.318640 1.499155 2.131689 2.123868 18 H 4.203224 4.205276 2.190649 2.501286 2.503779 19 C 2.123862 2.131696 2.574940 3.318547 3.311130 20 H 2.503831 2.501238 3.541380 4.205169 4.203328 21 O 2.537141 4.301320 3.923611 4.879846 3.425635 22 O 3.425575 4.879835 3.434698 4.301515 2.537362 23 H 4.132521 5.294151 3.635757 4.629158 3.239825 11 12 13 14 15 11 C 0.000000 12 C 2.290855 0.000000 13 C 2.290856 1.344429 0.000000 14 H 1.097069 3.012325 3.012326 0.000000 15 H 3.262753 2.244540 1.068353 3.915586 0.000000 16 H 1.097889 2.984536 2.984536 1.863829 3.891659 17 C 4.532304 3.297010 3.832705 4.424434 4.228230 18 H 4.981346 3.707763 4.527102 4.878860 5.039622 19 C 4.532403 3.832807 3.297070 4.424544 3.105517 20 H 4.981528 4.527260 3.707903 4.879053 3.294376 21 O 1.457366 2.260994 1.405866 2.083726 2.068824 22 O 1.457366 1.405866 2.260994 2.083725 3.322624 23 H 3.262752 1.068353 2.244540 3.915585 2.898318 16 17 18 19 20 16 H 0.000000 17 C 5.563918 0.000000 18 H 5.936138 1.089063 0.000000 19 C 5.564008 2.841020 3.929937 0.000000 20 H 5.936310 3.929937 5.018742 1.089063 0.000000 21 O 2.083614 4.547379 5.245698 3.748769 3.976635 22 O 2.083613 3.748712 3.976481 4.547503 5.245882 23 H 3.891659 3.105507 3.294283 4.228337 5.039767 21 22 23 21 O 0.000000 22 O 2.332318 0.000000 23 H 3.322624 2.068823 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7949991 0.7945365 0.7604512 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8231754377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000210 0.000000 -0.000154 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581668361951E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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 -0.000388247 -0.000011868 0.000099026 2 6 -0.000388112 0.000011843 0.000098937 3 1 -0.000038977 0.000002654 0.000023972 4 1 -0.000038964 -0.000002648 0.000023933 5 6 -0.000046860 -0.000006606 -0.000157222 6 1 -0.000014929 0.000001917 -0.000026316 7 1 0.000013390 0.000002128 -0.000017619 8 6 -0.000046990 0.000006577 -0.000157112 9 1 0.000013322 -0.000002127 -0.000017566 10 1 -0.000014887 -0.000001882 -0.000026272 11 6 0.000357924 0.000000000 -0.000080690 12 6 0.000145199 0.000000900 0.000144650 13 6 0.000145188 -0.000000903 0.000144641 14 1 0.000042812 -0.000000001 -0.000010618 15 1 0.000008666 0.000002290 0.000020875 16 1 0.000019951 0.000000002 -0.000017095 17 6 -0.000234505 -0.000017015 -0.000032676 18 1 -0.000018957 -0.000001744 -0.000002028 19 6 -0.000234629 0.000017021 -0.000032516 20 1 -0.000018982 0.000001746 -0.000002001 21 8 0.000364949 0.000006507 0.000001411 22 8 0.000364970 -0.000006503 0.000001409 23 1 0.000008665 -0.000002291 0.000020878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388247 RMS 0.000119444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 43 Step number 1 out of a maximum of 20 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.08129 # 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 -2.321826 -0.730701 -0.608305 2 6 0 -2.321704 0.731067 -0.608110 3 1 0 -2.863463 -1.222601 -1.412843 4 1 0 -2.863225 1.223272 -1.412539 5 6 0 -0.932928 -0.771566 1.472608 6 1 0 0.118637 -1.135672 1.428066 7 1 0 -1.339277 -1.138838 2.437820 8 6 0 -0.932905 0.771142 1.472886 9 1 0 -1.339394 1.138081 2.438168 10 1 0 0.118676 1.135229 1.428636 11 6 0 2.634920 -0.000132 0.363300 12 6 0 1.118667 0.672357 -1.216874 13 6 0 1.118603 -0.672068 -1.217049 14 1 0 2.385703 -0.000257 1.431690 15 1 0 0.603821 -1.448898 -1.739514 16 1 0 3.704173 -0.000152 0.114205 17 6 0 -1.691803 1.420514 0.354924 18 1 0 -1.690832 2.509371 0.376026 19 6 0 -1.692001 -1.420512 0.354518 20 1 0 -1.691210 -2.509375 0.375327 21 8 0 2.017379 -1.166176 -0.255538 22 8 0 2.017493 1.166130 -0.255239 23 1 0 0.603960 1.449371 -1.739139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461768 0.000000 3 H 1.087482 2.181265 0.000000 4 H 2.181265 1.087482 2.445873 0.000000 5 C 2.502180 2.918217 3.500889 4.003685 0.000000 6 H 3.204165 3.685918 4.119617 4.746068 1.113709 7 H 3.226586 3.706669 4.142194 4.767310 1.109794 8 C 2.918217 2.502181 4.003685 3.500890 1.542708 9 H 3.706551 3.226515 4.767168 4.142132 2.178135 10 H 3.686038 3.204237 4.746211 4.119680 2.177997 11 C 5.103634 5.103568 5.906042 5.905922 3.815130 12 C 3.765092 3.494309 4.414366 4.024581 3.677944 13 C 3.494361 3.765010 4.024708 4.414236 3.384218 14 H 5.182273 5.182209 6.094197 6.094087 3.407331 15 H 3.217895 3.819819 3.489983 4.389512 3.624652 16 H 6.112969 6.112906 6.852744 6.852622 4.893163 17 C 2.439767 1.341471 3.388782 2.129567 2.574941 18 H 3.444580 2.128119 4.301480 2.495500 3.541392 19 C 1.341471 2.439768 2.129567 3.388782 1.499149 20 H 2.128118 3.444580 2.495499 4.301480 2.190662 21 O 4.375247 4.748840 5.016489 5.555935 3.441877 22 O 4.748927 4.375205 5.556061 5.016374 3.930026 23 H 3.819911 3.217871 4.389638 3.489865 4.196415 6 7 8 9 10 6 H 0.000000 7 H 1.773451 0.000000 8 C 2.178001 2.178132 0.000000 9 H 2.883767 2.276919 1.109796 0.000000 10 H 2.270901 2.883654 1.113706 1.773451 0.000000 11 C 2.958861 4.625422 3.815157 4.625557 2.958964 12 C 3.356298 4.762217 3.384305 4.429255 2.865826 13 C 2.865570 4.429122 3.677947 4.762247 3.356460 14 H 2.535501 4.022952 3.407332 4.023078 2.535497 15 H 3.219794 4.617563 4.196381 5.284086 4.117068 16 H 3.983931 5.668526 4.893200 5.668681 3.984044 17 C 3.311105 3.318586 1.499149 2.131635 2.124166 18 H 4.203250 4.205237 2.190661 2.501275 2.504112 19 C 2.124159 2.131643 2.574940 3.318482 3.311207 20 H 2.504170 2.501221 3.541391 4.205119 4.203366 21 O 2.537849 4.303728 3.929991 4.881964 3.426073 22 O 3.425998 4.881941 3.441988 4.303941 2.538089 23 H 4.116938 5.284126 3.624783 4.617728 3.220091 11 12 13 14 15 11 C 0.000000 12 C 2.290899 0.000000 13 C 2.290899 1.344425 0.000000 14 H 1.097071 3.012089 3.012090 0.000000 15 H 3.262838 2.244536 1.068380 3.915379 0.000000 16 H 1.097885 2.984775 2.984775 1.863902 3.891956 17 C 4.553992 3.305909 3.840362 4.450176 4.229667 18 H 5.000990 3.715540 4.533472 4.902121 5.040718 19 C 4.554098 3.840472 3.305977 4.450291 3.107503 20 H 5.001185 4.533644 3.715697 4.902325 3.296108 21 O 1.457386 2.260985 1.405861 2.083691 2.068880 22 O 1.457386 1.405860 2.260985 2.083690 3.322636 23 H 3.262838 1.068380 2.244535 3.915378 2.898270 16 17 18 19 20 16 H 0.000000 17 C 5.585052 0.000000 18 H 5.955866 1.089062 0.000000 19 C 5.585148 2.841025 3.929942 0.000000 20 H 5.956052 3.929942 5.018746 1.089062 0.000000 21 O 2.083650 4.563076 5.259216 3.767806 3.994473 22 O 2.083649 3.767743 3.994304 4.563208 5.259413 23 H 3.891956 3.107484 3.295996 4.229783 5.040877 21 22 23 21 O 0.000000 22 O 2.332306 0.000000 23 H 3.322636 2.068879 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8012868 0.7890546 0.7543226 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5256812271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582391756641E-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=3.87D-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 -0.000356294 -0.000012883 0.000095553 2 6 -0.000356148 0.000012852 0.000095461 3 1 -0.000035180 0.000002844 0.000023926 4 1 -0.000035168 -0.000002836 0.000023883 5 6 -0.000037049 -0.000006920 -0.000152256 6 1 -0.000014742 0.000001895 -0.000024823 7 1 0.000013557 0.000002247 -0.000018182 8 6 -0.000037160 0.000006881 -0.000152154 9 1 0.000013491 -0.000002244 -0.000018125 10 1 -0.000014694 -0.000001861 -0.000024782 11 6 0.000325704 0.000000000 -0.000073667 12 6 0.000131223 0.000000875 0.000137335 13 6 0.000131213 -0.000000860 0.000137320 14 1 0.000039612 0.000000000 -0.000010867 15 1 0.000008087 0.000002326 0.000019835 16 1 0.000016775 0.000000002 -0.000015654 17 6 -0.000213008 -0.000018437 -0.000034480 18 1 -0.000017027 -0.000001879 -0.000002203 19 6 -0.000213143 0.000018438 -0.000034298 20 1 -0.000017053 0.000001880 -0.000002172 21 8 0.000329447 0.000006744 0.000005250 22 8 0.000329467 -0.000006735 0.000005265 23 1 0.000008089 -0.000002326 0.000019837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356294 RMS 0.000109436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 44 Step number 1 out of a maximum of 20 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.33901 # 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 -2.337383 -0.730704 -0.604934 2 6 0 -2.337255 0.731068 -0.604743 3 1 0 -2.884595 -1.222599 -1.405711 4 1 0 -2.884342 1.223269 -1.405417 5 6 0 -0.934199 -0.771567 1.466366 6 1 0 0.117138 -1.135551 1.415238 7 1 0 -1.334242 -1.138800 2.434240 8 6 0 -0.934181 0.771143 1.466648 9 1 0 -1.334382 1.138035 2.434588 10 1 0 0.117172 1.135116 1.415831 11 6 0 2.648807 -0.000132 0.360450 12 6 0 1.123853 0.672355 -1.211390 13 6 0 1.123788 -0.672066 -1.211565 14 1 0 2.405101 -0.000258 1.430112 15 1 0 0.606094 -1.448873 -1.731233 16 1 0 3.716724 -0.000151 0.105706 17 6 0 -1.700529 1.420516 0.353788 18 1 0 -1.699385 2.509373 0.374829 19 6 0 -1.700735 -1.420514 0.353388 20 1 0 -1.699780 -2.509377 0.374142 21 8 0 2.027952 -1.166169 -0.255125 22 8 0 2.028066 1.166124 -0.254824 23 1 0 0.606234 1.449347 -1.730856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461772 0.000000 3 H 1.087495 2.181271 0.000000 4 H 2.181271 1.087495 2.445868 0.000000 5 C 2.502175 2.918214 3.500900 4.003694 0.000000 6 H 3.204632 3.686276 4.120161 4.746473 1.113735 7 H 3.226363 3.706462 4.141961 4.767090 1.109809 8 C 2.918214 2.502176 4.003694 3.500900 1.542710 9 H 3.706331 3.226284 4.766933 4.141893 2.178114 10 H 3.686409 3.204712 4.746632 4.120230 2.177929 11 C 5.131062 5.130991 5.935679 5.935549 3.828328 12 C 3.783717 3.514361 4.438048 4.050528 3.672991 13 C 3.514420 3.783627 4.050669 4.437903 3.378835 14 H 5.212113 5.212045 6.125104 6.124986 3.427412 15 H 3.232395 3.832026 3.513129 4.407907 3.613293 16 H 6.139294 6.139225 6.881582 6.881448 4.906889 17 C 2.439770 1.341469 3.388791 2.129582 2.574941 18 H 3.444572 2.128100 4.301472 2.495489 3.541403 19 C 1.341469 2.439770 2.129582 3.388791 1.499143 20 H 2.128100 3.444572 2.495488 4.301473 2.190674 21 O 4.400926 4.772502 5.045805 5.582403 3.448707 22 O 4.772597 4.400880 5.582542 5.045680 3.936007 23 H 3.832127 3.232364 4.408049 3.512996 4.186600 6 7 8 9 10 6 H 0.000000 7 H 1.773381 0.000000 8 C 2.177934 2.178111 0.000000 9 H 2.883605 2.276835 1.109810 0.000000 10 H 2.270666 2.883479 1.113733 1.773382 0.000000 11 C 2.968350 4.632693 3.828360 4.632847 2.968467 12 C 3.343826 4.755327 3.378927 4.421870 2.851288 13 C 2.851010 4.421725 3.672998 4.755365 3.344008 14 H 2.554190 4.035745 3.427419 4.035891 2.554192 15 H 3.199614 4.605672 4.186569 5.273671 4.101226 16 H 3.995125 5.677222 4.906931 5.677397 3.995252 17 C 3.311203 3.318516 1.499144 2.131570 2.124482 18 H 4.203294 4.205196 2.190673 2.501281 2.504425 19 C 2.124475 2.131579 2.574940 3.318401 3.311316 20 H 2.504490 2.501221 3.541402 4.205065 4.203422 21 O 2.538161 4.305552 3.935977 4.883564 3.426235 22 O 3.426144 4.883529 3.448823 4.305785 2.538418 23 H 4.101075 5.273707 3.613429 4.605847 3.199932 11 12 13 14 15 11 C 0.000000 12 C 2.290940 0.000000 13 C 2.290941 1.344421 0.000000 14 H 1.097073 3.011900 3.011901 0.000000 15 H 3.262923 2.244531 1.068406 3.915229 0.000000 16 H 1.097880 2.984960 2.984960 1.863976 3.892192 17 C 4.575479 3.314613 3.847856 4.475855 4.230983 18 H 5.020418 3.723090 4.539659 4.925310 5.041671 19 C 4.575593 3.847977 3.314693 4.475976 3.109326 20 H 5.020629 4.539850 3.723268 4.925526 3.297625 21 O 1.457407 2.260976 1.405855 2.083654 2.068936 22 O 1.457407 1.405854 2.260976 2.083654 3.322649 23 H 3.262922 1.068406 2.244531 3.915227 2.898220 16 17 18 19 20 16 H 0.000000 17 C 5.605932 0.000000 18 H 5.975314 1.089061 0.000000 19 C 5.606036 2.841030 3.929946 0.000000 20 H 5.975516 3.929946 5.018751 1.089061 0.000000 21 O 2.083686 4.578568 5.272523 3.786567 4.012004 22 O 2.083685 3.786495 4.011817 4.578709 5.272736 23 H 3.892192 3.109297 3.297490 4.231109 5.041847 21 22 23 21 O 0.000000 22 O 2.332293 0.000000 23 H 3.322648 2.068935 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077857 0.7836958 0.7483069 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2371334846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583054108397E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 -0.000324924 -0.000013709 0.000092110 2 6 -0.000324768 0.000013673 0.000092012 3 1 -0.000031397 0.000002989 0.000023657 4 1 -0.000031388 -0.000002981 0.000023611 5 6 -0.000030982 -0.000007117 -0.000144352 6 1 -0.000014665 0.000001847 -0.000022989 7 1 0.000013218 0.000002324 -0.000018358 8 6 -0.000031075 0.000007067 -0.000144260 9 1 0.000013154 -0.000002319 -0.000018297 10 1 -0.000014611 -0.000001816 -0.000022951 11 6 0.000294336 0.000000003 -0.000066395 12 6 0.000120537 0.000000848 0.000126821 13 6 0.000120531 -0.000000819 0.000126796 14 1 0.000036163 0.000000000 -0.000010802 15 1 0.000007769 0.000002288 0.000018353 16 1 0.000014081 0.000000000 -0.000014016 17 6 -0.000193701 -0.000019567 -0.000034586 18 1 -0.000015309 -0.000001984 -0.000002238 19 6 -0.000193842 0.000019559 -0.000034385 20 1 -0.000015336 0.000001985 -0.000002203 21 8 0.000297208 0.000006745 0.000007039 22 8 0.000297230 -0.000006730 0.000007073 23 1 0.000007771 -0.000002286 0.000018357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324924 RMS 0.000099866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 45 Step number 1 out of a maximum of 20 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.59673 # 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 -2.353004 -0.730707 -0.601451 2 6 0 -2.352869 0.731069 -0.601265 3 1 0 -2.905862 -1.222599 -1.398358 4 1 0 -2.905593 1.223266 -1.398077 5 6 0 -0.935359 -0.771568 1.459973 6 1 0 0.115694 -1.135452 1.402233 7 1 0 -1.329035 -1.138751 2.430493 8 6 0 -0.935345 0.771145 1.460258 9 1 0 -1.329199 1.137978 2.430840 10 1 0 0.115723 1.135026 1.402849 11 6 0 2.662563 -0.000132 0.357670 12 6 0 1.129101 0.672355 -1.205928 13 6 0 1.129036 -0.672063 -1.206104 14 1 0 2.424332 -0.000259 1.428567 15 1 0 0.608512 -1.448846 -1.723028 16 1 0 3.729123 -0.000151 0.097325 17 6 0 -1.709194 1.420518 0.352609 18 1 0 -1.707825 2.509376 0.373553 19 6 0 -1.709409 -1.420517 0.352216 20 1 0 -1.708240 -2.509380 0.372882 21 8 0 2.038435 -1.166163 -0.254647 22 8 0 2.038549 1.166118 -0.254345 23 1 0 0.608652 1.449323 -1.722649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461776 0.000000 3 H 1.087507 2.181279 0.000000 4 H 2.181279 1.087507 2.445865 0.000000 5 C 2.502170 2.918211 3.500910 4.003703 0.000000 6 H 3.205158 3.686694 4.120766 4.746943 1.113758 7 H 3.226096 3.706214 4.141680 4.766824 1.109826 8 C 2.918212 2.502171 4.003703 3.500910 1.542713 9 H 3.706069 3.226009 4.766650 4.141605 2.178087 10 H 3.686840 3.205246 4.747119 4.120841 2.177874 11 C 5.158446 5.158369 5.965351 5.965209 3.841253 12 C 3.802503 3.534569 4.461928 4.076663 3.667960 13 C 3.534635 3.802403 4.076819 4.461767 3.373365 14 H 5.241895 5.241823 6.156021 6.155895 3.447235 15 H 3.247190 3.844497 3.536584 4.426592 3.601908 16 H 6.165572 6.165496 6.910461 6.910314 4.920293 17 C 2.439772 1.341467 3.388800 2.129597 2.574940 18 H 3.444564 2.128081 4.301465 2.495476 3.541413 19 C 1.341467 2.439772 2.129597 3.388801 1.499138 20 H 2.128080 3.444564 2.495475 4.301465 2.190685 21 O 4.426582 4.796163 5.075168 5.608941 3.455296 22 O 4.796266 4.426531 5.609094 5.075031 3.941782 23 H 3.844610 3.247152 4.426753 3.536435 4.176770 6 7 8 9 10 6 H 0.000000 7 H 1.773293 0.000000 8 C 2.177880 2.178083 0.000000 9 H 2.883441 2.276729 1.109827 0.000000 10 H 2.270478 2.883303 1.113755 1.773294 0.000000 11 C 2.977685 4.639601 3.841290 4.639773 2.977814 12 C 3.331316 4.748272 3.373462 4.414309 2.836673 13 C 2.836374 4.414153 3.667971 4.748319 3.331518 14 H 2.572774 4.048182 3.447245 4.048349 2.572782 15 H 3.179362 4.593689 4.176741 5.263174 4.085382 16 H 4.006066 5.685512 4.920340 5.685706 4.006205 17 C 3.311331 3.318430 1.499138 2.131494 2.124814 18 H 4.203353 4.205153 2.190685 2.501303 2.504719 19 C 2.124806 2.131504 2.574939 3.318303 3.311455 20 H 2.504791 2.501236 3.541412 4.205007 4.203495 21 O 2.538332 4.307038 3.941754 4.884861 3.426308 22 O 3.426201 4.884813 3.455419 4.307289 2.538606 23 H 4.085213 5.263206 3.602048 4.593873 3.179701 11 12 13 14 15 11 C 0.000000 12 C 2.290979 0.000000 13 C 2.290979 1.344419 0.000000 14 H 1.097075 3.011743 3.011745 0.000000 15 H 3.263005 2.244527 1.068432 3.915119 0.000000 16 H 1.097876 2.985104 2.985104 1.864051 3.892379 17 C 4.596796 3.323357 3.855390 4.501370 4.232409 18 H 5.039660 3.730624 4.545839 4.948338 5.042677 19 C 4.596919 3.855524 3.323450 4.501498 3.111302 20 H 5.039888 4.546051 3.730826 4.948567 3.299229 21 O 1.457428 2.260967 1.405849 2.083617 2.068992 22 O 1.457428 1.405848 2.260967 2.083617 3.322660 23 H 3.263004 1.068432 2.244526 3.915117 2.898169 16 17 18 19 20 16 H 0.000000 17 C 5.626612 0.000000 18 H 5.994534 1.089060 0.000000 19 C 5.626726 2.841034 3.929951 0.000000 20 H 5.994754 3.929950 5.018756 1.089060 0.000000 21 O 2.083722 4.593952 5.285705 3.805169 4.029342 22 O 2.083721 3.805088 4.029134 4.594104 5.285937 23 H 3.892379 3.111260 3.299067 4.232547 5.042873 21 22 23 21 O 0.000000 22 O 2.332281 0.000000 23 H 3.322660 2.068991 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144174 0.7784106 0.7423731 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9532520232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583656990347E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 -0.000294047 -0.000014310 0.000088459 2 6 -0.000293888 0.000014266 0.000088362 3 1 -0.000027653 0.000003089 0.000023149 4 1 -0.000027645 -0.000003078 0.000023099 5 6 -0.000027851 -0.000007198 -0.000134022 6 1 -0.000014629 0.000001782 -0.000020904 7 1 0.000012473 0.000002362 -0.000018177 8 6 -0.000027923 0.000007140 -0.000133944 9 1 0.000012413 -0.000002353 -0.000018114 10 1 -0.000014569 -0.000001755 -0.000020870 11 6 0.000263843 -0.000000003 -0.000058924 12 6 0.000112279 0.000000812 0.000113797 13 6 0.000112274 -0.000000764 0.000113761 14 1 0.000032532 -0.000000002 -0.000010403 15 1 0.000007617 0.000002173 0.000016517 16 1 0.000011858 0.000000002 -0.000012244 17 6 -0.000176145 -0.000020376 -0.000033278 18 1 -0.000013769 -0.000002058 -0.000002157 19 6 -0.000176295 0.000020361 -0.000033052 20 1 -0.000013795 0.000002058 -0.000002119 21 8 0.000267644 0.000006516 0.000007242 22 8 0.000267663 -0.000006495 0.000007295 23 1 0.000007616 -0.000002170 0.000016526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294047 RMS 0.000090622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 46 Step number 1 out of a maximum of 20 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.85445 # 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 -2.368684 -0.730710 -0.597839 2 6 0 -2.368541 0.731070 -0.597660 3 1 0 -2.927212 -1.222601 -1.390800 4 1 0 -2.926926 1.223264 -1.390533 5 6 0 -0.936519 -0.771570 1.453519 6 1 0 0.114196 -1.135376 1.389189 7 1 0 -1.323813 -1.138692 2.426647 8 6 0 -0.936510 0.771145 1.453807 9 1 0 -1.324002 1.137912 2.426993 10 1 0 0.114222 1.134956 1.389828 11 6 0 2.676167 -0.000132 0.354984 12 6 0 1.134532 0.672356 -1.200608 13 6 0 1.134467 -0.672061 -1.200786 14 1 0 2.443258 -0.000261 1.427052 15 1 0 0.611242 -1.448819 -1.715066 16 1 0 3.741381 -0.000150 0.089203 17 6 0 -1.717852 1.420519 0.351440 18 1 0 -1.716213 2.509378 0.372253 19 6 0 -1.718078 -1.420519 0.351056 20 1 0 -1.716650 -2.509384 0.371600 21 8 0 2.048875 -1.166157 -0.254153 22 8 0 2.048990 1.166113 -0.253848 23 1 0 0.611383 1.449301 -1.714682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461780 0.000000 3 H 1.087518 2.181287 0.000000 4 H 2.181287 1.087518 2.445865 0.000000 5 C 2.502166 2.918209 3.500919 4.003712 0.000000 6 H 3.205734 3.687163 4.121420 4.747469 1.113775 7 H 3.225790 3.705928 4.141356 4.766515 1.109844 8 C 2.918209 2.502167 4.003712 3.500920 1.542715 9 H 3.705768 3.225695 4.766324 4.141274 2.178053 10 H 3.687323 3.205830 4.747661 4.121503 2.177832 11 C 5.185763 5.185679 5.995002 5.994846 3.854011 12 C 3.821576 3.555068 4.486066 4.103049 3.663135 13 C 3.555144 3.821466 4.103222 4.485886 3.368118 14 H 5.271482 5.271405 6.186788 6.186653 3.466772 15 H 3.262490 3.857411 3.560475 4.445671 3.590844 16 H 6.191821 6.191737 6.939375 6.939213 4.933477 17 C 2.439774 1.341464 3.388810 2.129610 2.574939 18 H 3.444556 2.128061 4.301458 2.495461 3.541423 19 C 1.341464 2.439775 2.129610 3.388810 1.499132 20 H 2.128060 3.444556 2.495461 4.301458 2.190696 21 O 4.452253 4.819858 5.104565 5.635538 3.461852 22 O 4.819970 4.452196 5.635707 5.104416 3.947529 23 H 3.857536 3.262443 4.445853 3.560308 4.167225 6 7 8 9 10 6 H 0.000000 7 H 1.773190 0.000000 8 C 2.177839 2.178050 0.000000 9 H 2.883277 2.276604 1.109846 0.000000 10 H 2.270332 2.883126 1.113772 1.773191 0.000000 11 C 2.986981 4.646284 3.854052 4.646474 2.987121 12 C 3.319040 4.741343 3.368218 4.406883 2.822302 13 C 2.821983 4.406718 3.663148 4.741398 3.319261 14 H 2.591225 4.060301 3.466787 4.060489 2.591237 15 H 3.159383 4.581965 4.167198 5.252904 4.069802 16 H 4.016861 5.693515 4.933529 5.693729 4.017011 17 C 3.311483 3.318330 1.499132 2.131409 2.125157 18 H 4.203425 4.205107 2.190696 2.501340 2.504992 19 C 2.125149 2.131420 2.574938 3.318190 3.311620 20 H 2.505071 2.501267 3.541421 4.204947 4.203581 21 O 2.538603 4.308419 3.947504 4.886060 3.426467 22 O 3.426347 4.885999 3.461979 4.308687 2.538892 23 H 4.069614 5.252932 3.590987 4.582155 3.159741 11 12 13 14 15 11 C 0.000000 12 C 2.291014 0.000000 13 C 2.291015 1.344417 0.000000 14 H 1.097077 3.011606 3.011608 0.000000 15 H 3.263083 2.244523 1.068457 3.915036 0.000000 16 H 1.097870 2.985221 2.985221 1.864125 3.892531 17 C 4.617973 3.332371 3.863162 4.526632 4.234174 18 H 5.058749 3.738353 4.552184 4.971125 5.043934 19 C 4.618107 3.863311 3.332479 4.526767 3.113743 20 H 5.058998 4.552421 3.738585 4.971369 3.301220 21 O 1.457449 2.260958 1.405840 2.083579 2.069046 22 O 1.457449 1.405839 2.260958 2.083579 3.322672 23 H 3.263082 1.068457 2.244522 3.915033 2.898120 16 17 18 19 20 16 H 0.000000 17 C 5.647150 0.000000 18 H 6.013583 1.089059 0.000000 19 C 5.647275 2.841039 3.929955 0.000000 20 H 6.013826 3.929955 5.018762 1.089059 0.000000 21 O 2.083757 4.609324 5.298851 3.823731 4.046603 22 O 2.083757 3.823637 4.046371 4.609489 5.299104 23 H 3.892531 3.113683 3.301024 4.234327 5.044154 21 22 23 21 O 0.000000 22 O 2.332270 0.000000 23 H 3.322671 2.069045 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8211015 0.7731522 0.7364919 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6698703764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584201701591E-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=3.84D-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 -0.000263716 -0.000014690 0.000084439 2 6 -0.000263545 0.000014642 0.000084337 3 1 -0.000023988 0.000003140 0.000022398 4 1 -0.000023983 -0.000003127 0.000022346 5 6 -0.000026792 -0.000007181 -0.000121894 6 1 -0.000014581 0.000001708 -0.000018668 7 1 0.000011433 0.000002362 -0.000017693 8 6 -0.000026845 0.000007114 -0.000121829 9 1 0.000011379 -0.000002350 -0.000017629 10 1 -0.000014516 -0.000001684 -0.000018639 11 6 0.000234299 -0.000000003 -0.000051303 12 6 0.000105628 0.000000785 0.000099072 13 6 0.000105621 -0.000000721 0.000099035 14 1 0.000028791 -0.000000003 -0.000009672 15 1 0.000007541 0.000001996 0.000014421 16 1 0.000010094 0.000000002 -0.000010423 17 6 -0.000159936 -0.000020860 -0.000030866 18 1 -0.000012373 -0.000002105 -0.000001985 19 6 -0.000160085 0.000020838 -0.000030619 20 1 -0.000012401 0.000002103 -0.000001943 21 8 0.000240207 0.000006069 0.000006300 22 8 0.000240224 -0.000006043 0.000006383 23 1 0.000007542 -0.000001992 0.000014432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263716 RMS 0.000081658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 47 Step number 1 out of a maximum of 20 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.11217 # 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 -2.384417 -0.730714 -0.594086 2 6 0 -2.384265 0.731071 -0.593915 3 1 0 -2.948596 -1.222604 -1.383052 4 1 0 -2.948290 1.223263 -1.382801 5 6 0 -0.937781 -0.771571 1.447086 6 1 0 0.112547 -1.135318 1.376223 7 1 0 -1.318716 -1.138624 2.422771 8 6 0 -0.937774 0.771146 1.447377 9 1 0 -1.318928 1.137839 2.423114 10 1 0 0.112572 1.134904 1.376885 11 6 0 2.689599 -0.000133 0.352419 12 6 0 1.140258 0.672358 -1.195545 13 6 0 1.140193 -0.672059 -1.195726 14 1 0 2.461741 -0.000264 1.425574 15 1 0 0.614440 -1.448792 -1.707508 16 1 0 3.753507 -0.000150 0.081483 17 6 0 -1.726555 1.420520 0.350329 18 1 0 -1.724606 2.509380 0.370980 19 6 0 -1.726794 -1.420522 0.349956 20 1 0 -1.725069 -2.509388 0.370348 21 8 0 2.059315 -1.166152 -0.253683 22 8 0 2.059431 1.166109 -0.253374 23 1 0 0.614581 1.449280 -1.707118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461785 0.000000 3 H 1.087529 2.181296 0.000000 4 H 2.181296 1.087529 2.445867 0.000000 5 C 2.502161 2.918207 3.500927 4.003720 0.000000 6 H 3.206346 3.687671 4.122113 4.748036 1.113787 7 H 3.225451 3.705610 4.140996 4.766173 1.109865 8 C 2.918207 2.502162 4.003720 3.500928 1.542717 9 H 3.705436 3.225347 4.765963 4.140907 2.178015 10 H 3.687846 3.206450 4.748246 4.122202 2.177800 11 C 5.212989 5.212897 6.024577 6.024407 3.866690 12 C 3.841055 3.575985 4.510517 4.129745 3.658780 13 C 3.576072 3.840931 4.129937 4.510315 3.363381 14 H 5.300738 5.300656 6.217253 6.217107 3.485989 15 H 3.278489 3.870933 3.584921 4.465240 3.580431 16 H 6.218057 6.217965 6.968317 6.968139 4.946529 17 C 2.439777 1.341461 3.388819 2.129621 2.574938 18 H 3.444548 2.128040 4.301451 2.495445 3.541432 19 C 1.341461 2.439777 2.129621 3.388820 1.499125 20 H 2.128040 3.444549 2.495444 4.301452 2.190707 21 O 4.477972 4.843615 5.133987 5.662183 3.468558 22 O 4.843739 4.477907 5.662371 5.133823 3.953409 23 H 3.871072 3.278432 4.465446 3.584734 4.158246 6 7 8 9 10 6 H 0.000000 7 H 1.773073 0.000000 8 C 2.177807 2.178011 0.000000 9 H 2.883113 2.276463 1.109867 0.000000 10 H 2.270222 2.882948 1.113784 1.773075 0.000000 11 C 2.996334 4.652860 3.866735 4.653068 2.996483 12 C 3.307246 4.734809 3.363482 4.399882 2.808467 13 C 2.808129 4.399709 3.658795 4.734872 3.307484 14 H 2.609501 4.072114 3.486008 4.072324 2.609516 15 H 3.139994 4.570832 4.158221 5.243149 4.054731 16 H 4.027599 5.701333 4.946583 5.701566 4.027757 17 C 3.311656 3.318218 1.499126 2.131316 2.125507 18 H 4.203507 4.205060 2.190707 2.501391 2.505245 19 C 2.125498 2.131328 2.574936 3.318065 3.311805 20 H 2.505332 2.501311 3.541430 4.204886 4.203677 21 O 2.539183 4.309902 3.953387 4.887345 3.426867 22 O 3.426735 4.887271 3.468687 4.310185 2.539484 23 H 4.054526 5.243173 3.580574 4.571025 3.140370 11 12 13 14 15 11 C 0.000000 12 C 2.291046 0.000000 13 C 2.291047 1.344417 0.000000 14 H 1.097078 3.011478 3.011480 0.000000 15 H 3.263157 2.244520 1.068481 3.914966 0.000000 16 H 1.097865 2.985320 2.985320 1.864200 3.892660 17 C 4.639038 3.341869 3.871359 4.551549 4.236497 18 H 5.077717 3.746478 4.558859 4.993594 5.045630 19 C 4.639185 3.871525 3.341997 4.551693 3.116943 20 H 5.077989 4.559126 3.746744 4.993854 3.303884 21 O 1.457470 2.260948 1.405830 2.083542 2.069095 22 O 1.457469 1.405828 2.260948 2.083542 3.322682 23 H 3.263157 1.068481 2.244520 3.914963 2.898072 16 17 18 19 20 16 H 0.000000 17 C 5.667598 0.000000 18 H 6.032518 1.089058 0.000000 19 C 5.667736 2.841043 3.929960 0.000000 20 H 6.032787 3.929959 5.018768 1.089058 0.000000 21 O 2.083791 4.624772 5.312043 3.842356 4.063897 22 O 2.083791 3.842248 4.063635 4.624950 5.312320 23 H 3.892660 3.116863 3.303649 4.236667 5.045877 21 22 23 21 O 0.000000 22 O 2.332261 0.000000 23 H 3.322681 2.069094 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8277578 0.7678802 0.7306390 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3832294111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584689652733E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 -0.000234078 -0.000014835 0.000079946 2 6 -0.000233910 0.000014785 0.000079851 3 1 -0.000020447 0.000003146 0.000021430 4 1 -0.000020443 -0.000003132 0.000021374 5 6 -0.000026934 -0.000007079 -0.000108682 6 1 -0.000014476 0.000001634 -0.000016390 7 1 0.000010228 0.000002331 -0.000016979 8 6 -0.000026963 0.000007008 -0.000108631 9 1 0.000010177 -0.000002318 -0.000016914 10 1 -0.000014408 -0.000001613 -0.000016365 11 6 0.000205832 -0.000000006 -0.000043633 12 6 0.000099791 0.000000757 0.000083488 13 6 0.000099788 -0.000000677 0.000083437 14 1 0.000025033 -0.000000003 -0.000008640 15 1 0.000007464 0.000001762 0.000012177 16 1 0.000008741 0.000000001 -0.000008621 17 6 -0.000144715 -0.000021029 -0.000027699 18 1 -0.000011092 -0.000002121 -0.000001746 19 6 -0.000144869 0.000020999 -0.000027425 20 1 -0.000011118 0.000002117 -0.000001701 21 8 0.000214459 0.000005437 0.000004714 22 8 0.000214475 -0.000005408 0.000004820 23 1 0.000007464 -0.000001756 0.000012189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234078 RMS 0.000072978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 48 Step number 1 out of a maximum of 20 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.36989 # 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 -2.400195 -0.730719 -0.590181 2 6 0 -2.400032 0.731072 -0.590019 3 1 0 -2.969969 -1.222609 -1.375129 4 1 0 -2.969643 1.223263 -1.374897 5 6 0 -0.939220 -0.771572 1.440746 6 1 0 0.110674 -1.135275 1.363429 7 1 0 -1.313845 -1.138549 2.418925 8 6 0 -0.939216 0.771146 1.441039 9 1 0 -1.314082 1.137759 2.419264 10 1 0 0.110697 1.134866 1.364114 11 6 0 2.702828 -0.000134 0.350009 12 6 0 1.146378 0.672362 -1.190844 13 6 0 1.146312 -0.672057 -1.191029 14 1 0 2.479644 -0.000268 1.424148 15 1 0 0.618244 -1.448765 -1.700508 16 1 0 3.765504 -0.000149 0.074305 17 6 0 -1.735343 1.420521 0.349319 18 1 0 -1.733057 2.509383 0.369782 19 6 0 -1.735597 -1.420526 0.348959 20 1 0 -1.733549 -2.509392 0.369176 21 8 0 2.069784 -1.166147 -0.253271 22 8 0 2.069901 1.166106 -0.252956 23 1 0 0.618385 1.449261 -1.700110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461791 0.000000 3 H 1.087539 2.181305 0.000000 4 H 2.181305 1.087539 2.445871 0.000000 5 C 2.502155 2.918204 3.500932 4.003726 0.000000 6 H 3.206980 3.688205 4.122825 4.748629 1.113793 7 H 3.225089 3.705270 4.140611 4.765805 1.109887 8 C 2.918204 2.502156 4.003726 3.500933 1.542718 9 H 3.705080 3.224976 4.765577 4.140513 2.177972 10 H 3.688395 3.207093 4.748857 4.122922 2.177775 11 C 5.240090 5.239989 6.054021 6.053835 3.879347 12 C 3.861037 3.597424 4.535327 4.156800 3.655124 13 C 3.597523 3.860899 4.157015 4.535100 3.359403 14 H 5.329531 5.329443 6.247267 6.247111 3.504828 15 H 3.295358 3.885211 3.610027 4.485386 3.570961 16 H 6.244286 6.244185 6.997276 6.997080 4.959505 17 C 2.439779 1.341457 3.388829 2.129631 2.574936 18 H 3.444541 2.128019 4.301444 2.495426 3.541440 19 C 1.341457 2.439780 2.129631 3.388829 1.499118 20 H 2.128018 3.444541 2.495425 4.301445 2.190717 21 O 4.503756 4.867453 5.163417 5.688862 3.475556 22 O 4.867589 4.503684 5.689071 5.163237 3.959549 23 H 3.885367 3.295290 4.485620 3.609817 4.150085 6 7 8 9 10 6 H 0.000000 7 H 1.772946 0.000000 8 C 2.177782 2.177968 0.000000 9 H 2.882950 2.276308 1.109889 0.000000 10 H 2.270141 2.882770 1.113790 1.772948 0.000000 11 C 3.005799 4.659406 3.879394 4.659632 3.005956 12 C 3.296142 4.728904 3.359504 4.393556 2.795417 13 C 2.795063 4.393377 3.655140 4.728974 3.296396 14 H 2.627537 4.083604 3.504849 4.083836 2.627554 15 H 3.121476 4.560585 4.150061 5.234168 4.040379 16 H 4.038334 5.709027 4.959562 5.709279 4.038500 17 C 3.311841 3.318097 1.499119 2.131218 2.125858 18 H 4.203595 4.205012 2.190717 2.501454 2.505478 19 C 2.125848 2.131231 2.574935 3.317930 3.312004 20 H 2.505572 2.501367 3.541439 4.204822 4.203780 21 O 2.540233 4.311652 3.959530 4.888863 3.427626 22 O 3.427481 4.888775 3.475686 4.311949 2.540545 23 H 4.040158 5.234188 3.571103 4.560779 3.121868 11 12 13 14 15 11 C 0.000000 12 C 2.291073 0.000000 13 C 2.291074 1.344419 0.000000 14 H 1.097080 3.011347 3.011349 0.000000 15 H 3.263226 2.244519 1.068504 3.914898 0.000000 16 H 1.097859 2.985414 2.985414 1.864273 3.892775 17 C 4.660002 3.352038 3.880141 4.576026 4.239572 18 H 5.096580 3.755175 4.566011 5.015663 5.047935 19 C 4.660164 3.880329 3.352189 4.576179 3.121166 20 H 5.096880 4.566311 3.755482 5.015941 3.307484 21 O 1.457491 2.260938 1.405816 2.083505 2.069139 22 O 1.457490 1.405814 2.260938 2.083505 3.322690 23 H 3.263225 1.068504 2.244518 3.914896 2.898027 16 17 18 19 20 16 H 0.000000 17 C 5.687992 0.000000 18 H 6.051382 1.089056 0.000000 19 C 5.688147 2.841047 3.929964 0.000000 20 H 6.051680 3.929964 5.018775 1.089056 0.000000 21 O 2.083824 4.640362 5.325346 3.861129 4.081310 22 O 2.083824 3.861003 4.081015 4.640558 5.325652 23 H 3.892775 3.121061 3.307202 4.239763 5.048215 21 22 23 21 O 0.000000 22 O 2.332254 0.000000 23 H 3.322690 2.069138 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8343104 0.7625644 0.7247978 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0902972271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585122623002E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-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 -0.000205396 -0.000014769 0.000074996 2 6 -0.000205222 0.000014717 0.000074899 3 1 -0.000017077 0.000003115 0.000020288 4 1 -0.000017076 -0.000003099 0.000020229 5 6 -0.000027449 -0.000006927 -0.000095150 6 1 -0.000014289 0.000001570 -0.000014172 7 1 0.000008982 0.000002279 -0.000016122 8 6 -0.000027466 0.000006848 -0.000095109 9 1 0.000008933 -0.000002264 -0.000016055 10 1 -0.000014216 -0.000001550 -0.000014149 11 6 0.000178614 -0.000000010 -0.000036045 12 6 0.000094090 0.000000723 0.000067892 13 6 0.000094092 -0.000000627 0.000067827 14 1 0.000021347 -0.000000005 -0.000007372 15 1 0.000007314 0.000001486 0.000009900 16 1 0.000007732 0.000000002 -0.000006901 17 6 -0.000130190 -0.000020920 -0.000024139 18 1 -0.000009894 -0.000002109 -0.000001473 19 6 -0.000130343 0.000020879 -0.000023843 20 1 -0.000009920 0.000002106 -0.000001423 21 8 0.000190050 0.000004664 0.000002938 22 8 0.000190066 -0.000004628 0.000003071 23 1 0.000007317 -0.000001480 0.000009913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205396 RMS 0.000064619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 49 Step number 1 out of a maximum of 20 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.62760 # 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 -2.416007 -0.730724 -0.586119 2 6 0 -2.415832 0.731072 -0.585967 3 1 0 -2.991299 -1.222615 -1.367045 4 1 0 -2.990947 1.223262 -1.366834 5 6 0 -0.940887 -0.771572 1.434548 6 1 0 0.108530 -1.135245 1.350862 7 1 0 -1.309262 -1.138469 2.415155 8 6 0 -0.940885 0.771146 1.434843 9 1 0 -1.309525 1.137676 2.415489 10 1 0 0.108554 1.134839 1.351573 11 6 0 2.715814 -0.000135 0.347795 12 6 0 1.152965 0.672368 -1.186598 13 6 0 1.152899 -0.672054 -1.186788 14 1 0 2.496830 -0.000273 1.422800 15 1 0 0.622767 -1.448739 -1.694201 16 1 0 3.777362 -0.000149 0.067803 17 6 0 -1.744245 1.420522 0.348445 18 1 0 -1.741602 2.509385 0.368699 19 6 0 -1.744516 -1.420530 0.348100 20 1 0 -1.742129 -2.509397 0.368124 21 8 0 2.080295 -1.166144 -0.252936 22 8 0 2.080413 1.166105 -0.252613 23 1 0 0.622908 1.449247 -1.693793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461796 0.000000 3 H 1.087549 2.181315 0.000000 4 H 2.181315 1.087549 2.445877 0.000000 5 C 2.502148 2.918199 3.500936 4.003730 0.000000 6 H 3.207619 3.688747 4.123541 4.749230 1.113794 7 H 3.224714 3.704917 4.140212 4.765425 1.109911 8 C 2.918199 2.502149 4.003730 3.500937 1.542719 9 H 3.704709 3.224590 4.765175 4.140106 2.177927 10 H 3.688954 3.207743 4.749480 4.123647 2.177755 11 C 5.267024 5.266913 6.083278 6.083073 3.891993 12 C 3.881598 3.619464 4.560531 4.184253 3.652340 13 C 3.619577 3.881442 4.184493 4.560275 3.356375 14 H 5.357730 5.357635 6.276695 6.276527 3.523200 15 H 3.313237 3.900365 3.635882 4.506184 3.562674 16 H 6.270501 6.270387 7.026235 7.026018 4.972420 17 C 2.439782 1.341453 3.388838 2.129638 2.574934 18 H 3.444533 2.127997 4.301438 2.495406 3.541449 19 C 1.341453 2.439782 2.129638 3.388839 1.499111 20 H 2.127996 3.444533 2.495405 4.301439 2.190727 21 O 4.529606 4.891370 5.192831 5.715552 3.482935 22 O 4.891521 4.529525 5.715785 5.192634 3.966025 23 H 3.900541 3.313155 4.506451 3.635646 4.142947 6 7 8 9 10 6 H 0.000000 7 H 1.772813 0.000000 8 C 2.177763 2.177922 0.000000 9 H 2.882790 2.276145 1.109913 0.000000 10 H 2.270084 2.882593 1.113791 1.772816 0.000000 11 C 3.015385 4.665942 3.892042 4.666190 3.015550 12 C 3.285881 4.723803 3.356474 4.388098 2.783341 13 C 2.782970 4.387913 3.652357 4.723882 3.286153 14 H 2.645243 4.094703 3.523225 4.094960 2.645262 15 H 3.104051 4.551463 4.142924 5.226170 4.026914 16 H 4.049075 5.716606 4.972480 5.716879 4.049249 17 C 3.312033 3.317972 1.499112 2.131116 2.126204 18 H 4.203684 4.204966 2.190726 2.501525 2.505692 19 C 2.126194 2.131131 2.574932 3.317790 3.312210 20 H 2.505795 2.501430 3.541447 4.204758 4.203886 21 O 2.541846 4.313766 3.966008 4.890702 3.428810 22 O 3.428653 4.890597 3.483064 4.314076 2.542167 23 H 4.026674 5.226184 3.562812 4.551656 3.104458 11 12 13 14 15 11 C 0.000000 12 C 2.291096 0.000000 13 C 2.291097 1.344422 0.000000 14 H 1.097082 3.011208 3.011211 0.000000 15 H 3.263289 2.244519 1.068526 3.914826 0.000000 16 H 1.097853 2.985509 2.985509 1.864344 3.892884 17 C 4.680854 3.363022 3.889635 4.599958 4.243561 18 H 5.115338 3.764584 4.573755 5.037242 5.050994 19 C 4.681032 3.889848 3.363200 4.600122 3.126631 20 H 5.115668 4.574096 3.764939 5.037540 3.312237 21 O 1.457511 2.260927 1.405798 2.083470 2.069177 22 O 1.457511 1.405797 2.260928 2.083470 3.322697 23 H 3.263288 1.068526 2.244518 3.914823 2.897986 16 17 18 19 20 16 H 0.000000 17 C 5.708346 0.000000 18 H 6.070195 1.089054 0.000000 19 C 5.708519 2.841052 3.929970 0.000000 20 H 6.070527 3.929969 5.018782 1.089054 0.000000 21 O 2.083856 4.656137 5.338805 3.880095 4.098899 22 O 2.083855 3.879949 4.098564 4.656352 5.339143 23 H 3.892885 3.126495 3.311898 4.243777 5.051313 21 22 23 21 O 0.000000 22 O 2.332248 0.000000 23 H 3.322697 2.069176 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406937 0.7571877 0.7189611 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7890669012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000199 0.000000 -0.000167 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585502868045E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177950 -0.000014543 0.000069685 2 6 -0.000177763 0.000014488 0.000069586 3 1 -0.000013914 0.000003058 0.000019044 4 1 -0.000013917 -0.000003039 0.000018980 5 6 -0.000027646 -0.000006756 -0.000082033 6 1 -0.000014023 0.000001523 -0.000012095 7 1 0.000007806 0.000002217 -0.000015228 8 6 -0.000027660 0.000006666 -0.000081994 9 1 0.000007755 -0.000002198 -0.000015152 10 1 -0.000013942 -0.000001503 -0.000012074 11 6 0.000152843 -0.000000013 -0.000028686 12 6 0.000088012 0.000000682 0.000053059 13 6 0.000088010 -0.000000573 0.000052991 14 1 0.000017826 -0.000000006 -0.000005956 15 1 0.000007049 0.000001188 0.000007700 16 1 0.000006979 0.000000003 -0.000005322 17 6 -0.000116157 -0.000020610 -0.000020555 18 1 -0.000008756 -0.000002080 -0.000001189 19 6 -0.000116304 0.000020564 -0.000020227 20 1 -0.000008781 0.000002074 -0.000001137 21 8 0.000166733 0.000003801 0.000001365 22 8 0.000166750 -0.000003763 0.000001520 23 1 0.000007050 -0.000001179 0.000007717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177950 RMS 0.000056635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 50 Step number 1 out of a maximum of 20 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.88531 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001422 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 -2.045181 -0.697290 -0.685855 2 6 0 -2.045090 0.697663 -0.685651 3 1 0 -2.645559 -1.250597 -1.401119 4 1 0 -2.645411 1.251266 -1.400732 5 6 0 -0.723276 -0.770829 1.454638 6 1 0 0.267854 -1.160181 1.764339 7 1 0 -1.443773 -1.143343 2.211583 8 6 0 -0.723155 0.770377 1.454845 9 1 0 -1.443591 1.142794 2.211896 10 1 0 0.268030 1.159497 1.764659 11 6 0 2.340787 -0.000120 0.377972 12 6 0 0.595034 0.707752 -0.966704 13 6 0 0.594989 -0.707472 -0.966897 14 1 0 2.198514 -0.000259 1.466354 15 1 0 0.364345 -1.409587 -1.747665 16 1 0 3.382771 -0.000132 0.030980 17 6 0 -1.096947 1.351071 0.114161 18 1 0 -0.953701 2.427792 0.026711 19 6 0 -1.097163 -1.351070 0.113792 20 1 0 -0.954015 -2.427770 0.025974 21 8 0 1.677515 -1.164697 -0.180032 22 8 0 1.677634 1.164665 -0.179726 23 1 0 0.364600 1.410037 -1.747391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394953 0.000000 3 H 1.085452 2.160596 0.000000 4 H 2.160601 1.085450 2.501864 0.000000 5 C 2.516854 2.912816 3.475730 3.992068 0.000000 6 H 3.401154 3.847564 4.303054 4.931517 1.108985 7 H 2.992625 3.484946 3.808859 4.497433 1.109436 8 C 2.912799 2.516847 3.992055 3.475721 1.541206 9 H 3.484937 2.992611 4.497436 3.808834 2.180423 10 H 3.847548 3.401152 4.931502 4.303052 2.192022 11 C 4.566671 4.566630 5.439899 5.439846 3.337916 12 C 3.003957 2.655061 3.811207 3.314253 3.128425 13 C 2.655105 3.003917 3.314315 3.811175 2.757838 14 H 4.809034 4.808991 5.766350 5.766290 3.021717 15 H 2.727750 3.372499 3.033957 4.032261 3.441754 16 H 5.519288 5.519252 6.321023 6.320978 4.413660 17 C 2.394777 1.402004 3.385698 2.168548 2.537513 18 H 3.386033 2.166088 4.293208 2.506728 3.510449 19 C 1.402000 2.394782 2.168544 3.385707 1.508091 20 H 2.166081 3.386028 2.506721 4.293206 2.199949 21 O 3.785867 4.193068 4.493039 5.100458 2.931053 22 O 4.193136 3.785858 5.100519 4.493002 3.490222 23 H 3.372644 2.727888 4.032361 3.034064 4.024008 6 7 8 9 10 6 H 0.000000 7 H 1.769175 0.000000 8 C 2.192018 2.180428 0.000000 9 H 2.903971 2.286136 1.109436 0.000000 10 H 2.319678 2.903977 1.108985 1.769165 0.000000 11 C 2.750419 4.357979 3.337822 4.357871 2.750260 12 C 3.324878 4.205329 2.757797 3.801152 2.787714 13 C 2.787761 3.801219 3.128318 4.205237 3.324736 14 H 2.271929 3.889507 3.021616 3.889387 2.271737 15 H 3.522170 4.360713 4.023800 5.045929 4.352687 16 H 3.748726 5.418254 4.413581 5.418158 3.748598 17 C 3.300327 3.277433 1.508098 2.136361 2.150351 18 H 4.169545 4.215073 2.199942 2.581908 2.474199 19 C 2.150352 2.136355 2.537487 3.277409 3.300312 20 H 2.474198 2.581957 3.510429 4.215076 4.169521 21 O 2.401612 3.932266 3.490064 4.559291 3.342207 22 O 3.342421 4.559434 2.931053 3.932223 2.401591 23 H 4.352887 5.046131 3.441902 4.360840 3.522299 11 12 13 14 15 11 C 0.000000 12 C 2.314495 0.000000 13 C 2.314483 1.415224 0.000000 14 H 1.097641 2.998699 2.998692 0.000000 15 H 3.226647 2.268533 1.075063 3.959835 0.000000 16 H 1.098241 3.044330 3.044309 1.860849 3.776379 17 C 3.703151 2.108300 2.875575 3.809801 3.636344 18 H 4.107528 2.518728 3.635323 4.231366 4.428445 19 C 3.703290 2.875718 2.108432 3.809934 2.367372 20 H 4.107689 3.635445 2.518855 4.231542 2.433221 21 O 1.451736 2.301452 1.414240 2.082773 2.059577 22 O 1.451731 1.414258 2.301446 2.082773 3.287846 23 H 3.226612 1.075070 2.268500 3.959840 2.819623 16 17 18 19 20 16 H 0.000000 17 C 4.679801 0.000000 18 H 4.969891 1.089723 0.000000 19 C 4.679925 2.702141 3.782587 0.000000 20 H 4.970026 3.782571 4.855562 1.089718 0.000000 21 O 2.075725 3.756764 4.457804 2.796409 2.926216 22 O 2.075727 2.796322 2.926094 3.756936 4.457968 23 H 3.776312 2.367482 2.433347 3.636546 4.428581 21 22 23 21 O 0.000000 22 O 2.329362 0.000000 23 H 3.287798 2.059573 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9037204 1.1009454 1.0258612 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5218400916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= 0.013019 0.000000 -0.004461 Rot= 0.999988 0.000001 0.004846 0.000000 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669768667672E-02 A.U. after 18 cycles NFock= 17 Conv=0.26D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002444052 0.005247574 -0.002770691 2 6 -0.002445621 -0.005247285 -0.002774856 3 1 -0.000577594 -0.000175457 0.000664075 4 1 -0.000577378 0.000174964 0.000663968 5 6 -0.000557530 -0.000122817 0.000745117 6 1 -0.000059681 0.000039426 0.000222047 7 1 -0.000128480 -0.000049221 -0.000123634 8 6 -0.000557993 0.000125491 0.000748827 9 1 -0.000129040 0.000049302 -0.000124254 10 1 -0.000059208 -0.000039958 0.000222517 11 6 -0.000800259 0.000000169 -0.000464227 12 6 -0.011892463 0.007597008 0.008269080 13 6 -0.011892882 -0.007602572 0.008264289 14 1 -0.000012073 0.000000042 -0.000027752 15 1 0.001244660 0.000757031 -0.000860980 16 1 -0.000077782 0.000000214 -0.000054750 17 6 0.015038918 -0.002743965 -0.005190557 18 1 -0.000067960 -0.000071297 -0.000030570 19 6 0.015033395 0.002746470 -0.005189660 20 1 -0.000067757 0.000070981 -0.000029338 21 8 -0.000103459 0.000432417 -0.000651116 22 8 -0.000104751 -0.000432763 -0.000651353 23 1 0.001238991 -0.000755755 -0.000856182 ------------------------------------------------------------------- Cartesian Forces: Max 0.015038918 RMS 0.004082435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 51 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.25778 # 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 -2.047794 -0.691495 -0.688842 2 6 0 -2.047704 0.691869 -0.688640 3 1 0 -2.653755 -1.253366 -1.392505 4 1 0 -2.653604 1.254032 -1.392119 5 6 0 -0.723913 -0.770962 1.455496 6 1 0 0.267221 -1.159603 1.767470 7 1 0 -1.445537 -1.144048 2.210006 8 6 0 -0.723792 0.770512 1.455705 9 1 0 -1.445360 1.143501 2.210317 10 1 0 0.267398 1.158916 1.767794 11 6 0 2.339865 -0.000120 0.377429 12 6 0 0.581666 0.715871 -0.957154 13 6 0 0.581621 -0.715595 -0.957352 14 1 0 2.198355 -0.000259 1.465985 15 1 0 0.380421 -1.401695 -1.761723 16 1 0 3.381813 -0.000130 0.030228 17 6 0 -1.080118 1.347855 0.108143 18 1 0 -0.954619 2.427343 0.026347 19 6 0 -1.080336 -1.347853 0.107777 20 1 0 -0.954931 -2.427321 0.025617 21 8 0 1.677453 -1.164344 -0.180578 22 8 0 1.677571 1.164312 -0.180271 23 1 0 0.380634 1.402157 -1.761415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383364 0.000000 3 H 1.085371 2.155612 0.000000 4 H 2.155616 1.085369 2.507398 0.000000 5 C 2.521341 2.913694 3.473919 3.991644 0.000000 6 H 3.407622 3.849585 4.304223 4.933544 1.109377 7 H 2.995135 3.483582 3.801293 4.492830 1.108702 8 C 2.913679 2.521337 3.991633 3.473912 1.541475 9 H 3.483570 2.995119 4.492829 3.801265 2.180690 10 H 3.849571 3.407624 4.933531 4.304225 2.191953 11 C 4.567985 4.567944 5.444220 5.444164 3.338137 12 C 2.994450 2.643153 3.812528 3.308441 3.120271 13 C 2.643199 2.994413 3.308505 3.812497 2.743961 14 H 4.811535 4.811493 5.769247 5.769186 3.022209 15 H 2.748033 3.380873 3.060154 4.049049 3.459461 16 H 5.520479 5.520443 6.326362 6.326315 4.413905 17 C 2.393853 1.414710 3.390373 2.176109 2.536065 18 H 3.381373 2.172076 4.295093 2.505047 3.510677 19 C 1.414702 2.393855 2.176102 3.390378 1.508703 20 H 2.172071 3.381369 2.505043 4.295093 2.200328 21 O 3.789378 4.192905 4.498450 5.106313 2.932242 22 O 4.192972 3.789369 5.106374 4.498411 3.491153 23 H 3.380984 2.748123 4.049124 3.060215 4.036209 6 7 8 9 10 6 H 0.000000 7 H 1.769074 0.000000 8 C 2.191951 2.180694 0.000000 9 H 2.904021 2.287549 1.108702 0.000000 10 H 2.318519 2.904021 1.109376 1.769068 0.000000 11 C 2.751812 4.358461 3.338045 4.358356 2.751653 12 C 3.322628 4.195206 2.743919 3.784782 2.778560 13 C 2.778605 3.784852 3.120170 4.195118 3.322492 14 H 2.272499 3.890986 3.022108 3.890871 2.272305 15 H 3.539297 4.378943 4.036039 5.058517 4.361994 16 H 3.750076 5.418791 4.413827 5.418697 3.749948 17 C 3.294850 3.280387 1.508713 2.143431 2.146145 18 H 4.170202 4.214760 2.200326 2.580465 2.476867 19 C 2.146143 2.143426 2.536041 3.280359 3.294834 20 H 2.476856 2.580511 3.510657 4.214760 4.170175 21 O 2.404926 3.932985 3.490998 4.560097 3.343941 22 O 3.344154 4.560237 2.932242 3.932943 2.404907 23 H 4.362168 5.058680 3.459565 4.379019 3.539394 11 12 13 14 15 11 C 0.000000 12 C 2.320564 0.000000 13 C 2.320554 1.431466 0.000000 14 H 1.097715 2.999688 2.999684 0.000000 15 H 3.221771 2.274184 1.076209 3.960683 0.000000 16 H 1.098274 3.054244 3.054224 1.860637 3.766143 17 C 3.685896 2.072628 2.855605 3.795988 3.631748 18 H 4.107244 2.501316 3.633973 4.231673 4.431823 19 C 3.686037 2.855746 2.072764 3.796124 2.373129 20 H 4.107402 3.634091 2.501444 4.231844 2.455536 21 O 1.451061 2.310634 1.416193 2.082691 2.058798 22 O 1.451056 1.416211 2.310631 2.082691 3.281460 23 H 3.221742 1.076215 2.274156 3.960681 2.803851 16 17 18 19 20 16 H 0.000000 17 C 4.661755 0.000000 18 H 4.969636 1.089833 0.000000 19 C 4.661883 2.695708 3.778166 0.000000 20 H 4.969771 3.778152 4.854664 1.089829 0.000000 21 O 2.074771 3.741484 4.457672 2.778890 2.926956 22 O 2.074772 2.778798 2.926835 3.741657 4.457834 23 H 3.766095 2.373182 2.455606 3.631923 4.431942 21 22 23 21 O 0.000000 22 O 2.328656 0.000000 23 H 3.281419 2.058794 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9067188 1.1037683 1.0281919 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6475192120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= 0.000091 0.000000 -0.000110 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106348683887E-01 A.U. after 15 cycles NFock= 14 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=1.20D-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=8.13D-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=4.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.90D-08 Max=9.39D-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 -0.004456780 0.009025578 -0.005178359 2 6 -0.004456932 -0.009023526 -0.005181752 3 1 -0.001235436 -0.000417795 0.001369422 4 1 -0.001235147 0.000417445 0.001369314 5 6 -0.001117088 -0.000216669 0.001509495 6 1 -0.000104741 0.000106756 0.000492062 7 1 -0.000273089 -0.000125417 -0.000265554 8 6 -0.001117225 0.000219097 0.001511570 9 1 -0.000273530 0.000125661 -0.000265781 10 1 -0.000104784 -0.000106996 0.000492524 11 6 -0.001704962 0.000000197 -0.001008649 12 6 -0.023876299 0.014376691 0.016957742 13 6 -0.023875241 -0.014383832 0.016948689 14 1 -0.000018438 -0.000000012 -0.000053878 15 1 0.002383841 0.001389458 -0.001847090 16 1 -0.000152420 0.000000175 -0.000122404 17 6 0.029933037 -0.005776196 -0.011097938 18 1 -0.000160586 -0.000111980 -0.000043001 19 6 0.029929773 0.005777599 -0.011094486 20 1 -0.000160218 0.000112134 -0.000042693 21 8 -0.000150913 0.000858403 -0.001302046 22 8 -0.000152682 -0.000858908 -0.001302563 23 1 0.002379859 -0.001387862 -0.001844625 ------------------------------------------------------------------- Cartesian Forces: Max 0.029933037 RMS 0.008107697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 52 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.51545 # 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 -2.050241 -0.686537 -0.691706 2 6 0 -2.050151 0.686912 -0.691506 3 1 0 -2.662302 -1.256377 -1.383289 4 1 0 -2.662150 1.257041 -1.382903 5 6 0 -0.724532 -0.771074 1.456324 6 1 0 0.266513 -1.158860 1.770895 7 1 0 -1.447472 -1.144967 2.208073 8 6 0 -0.724411 0.770625 1.456533 9 1 0 -1.447297 1.144421 2.208382 10 1 0 0.266690 1.158171 1.771222 11 6 0 2.338877 -0.000120 0.376846 12 6 0 0.568172 0.723820 -0.947450 13 6 0 0.568128 -0.723548 -0.947653 14 1 0 2.198238 -0.000259 1.465611 15 1 0 0.395964 -1.392937 -1.774680 16 1 0 3.380779 -0.000129 0.029371 17 6 0 -1.063203 1.344554 0.101771 18 1 0 -0.955572 2.426755 0.026050 19 6 0 -1.063423 -1.344551 0.101407 20 1 0 -0.955881 -2.426731 0.025321 21 8 0 1.677380 -1.163976 -0.181131 22 8 0 1.677497 1.163944 -0.180825 23 1 0 0.396157 1.393406 -1.774358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373450 0.000000 3 H 1.085184 2.151666 0.000000 4 H 2.151670 1.085182 2.513418 0.000000 5 C 2.525605 2.914817 3.471869 3.991093 0.000000 6 H 3.413919 3.851912 4.305386 4.935594 1.109732 7 H 2.997032 3.482321 3.792902 4.487782 1.107956 8 C 2.914803 2.525602 3.991084 3.471863 1.541699 9 H 3.482307 2.997015 4.487780 3.792872 2.181078 10 H 3.851900 3.413922 4.935583 4.305390 2.191727 11 C 4.569172 4.569131 5.448675 5.448618 3.338280 12 C 2.985063 2.631062 3.814067 3.302866 3.111900 13 C 2.631109 2.985028 3.302933 3.814036 2.729896 14 H 4.813997 4.813955 5.772254 5.772192 3.022718 15 H 2.766903 3.388586 3.086232 4.065456 3.475861 16 H 5.521511 5.521475 6.331872 6.331823 4.414083 17 C 2.393571 1.426831 3.395198 2.183701 2.534836 18 H 3.377286 2.177163 4.297049 2.503156 3.510722 19 C 1.426821 2.393572 2.183692 3.395200 1.509809 20 H 2.177159 3.377283 2.503154 4.297048 2.200566 21 O 3.792597 4.192941 4.504061 5.112445 2.933396 22 O 4.193008 3.792587 5.112508 4.504020 3.492033 23 H 3.388682 2.766970 4.065521 3.086271 4.047001 6 7 8 9 10 6 H 0.000000 7 H 1.768916 0.000000 8 C 2.191727 2.181082 0.000000 9 H 2.904074 2.289388 1.107955 0.000000 10 H 2.317032 2.904072 1.109731 1.768912 0.000000 11 C 2.753315 4.358957 3.338189 4.358854 2.753159 12 C 3.320374 4.184795 2.729853 3.768063 2.769609 13 C 2.769652 3.768135 3.111804 4.184711 3.320243 14 H 2.273129 3.892661 3.022619 3.892548 2.272936 15 H 3.555651 4.395687 4.046848 5.069574 4.370159 16 H 3.751562 5.419355 4.414005 5.419262 3.751434 17 C 3.289560 3.283578 1.509820 2.150672 2.142526 18 H 4.170685 4.214307 2.200564 2.578516 2.479688 19 C 2.142522 2.150667 2.534811 3.283548 3.289544 20 H 2.479672 2.578563 3.510702 4.214306 4.170656 21 O 2.408522 3.933619 3.491880 4.560929 3.345758 22 O 3.345969 4.561067 2.933395 3.933577 2.408505 23 H 4.370319 5.069720 3.475944 4.395740 3.555732 11 12 13 14 15 11 C 0.000000 12 C 2.326638 0.000000 13 C 2.326629 1.447369 0.000000 14 H 1.097810 3.000711 3.000708 0.000000 15 H 3.216196 2.279173 1.077820 3.960711 0.000000 16 H 1.098316 3.064154 3.064134 1.860427 3.755481 17 C 3.668509 2.036556 2.835415 3.782271 3.625479 18 H 4.106844 2.483844 3.632378 4.231932 4.433884 19 C 3.668652 2.835554 2.036695 3.782407 2.377362 20 H 4.107000 3.632491 2.483971 4.232100 2.477139 21 O 1.450337 2.319776 1.418441 2.082616 2.057632 22 O 1.450333 1.418459 2.319775 2.082616 3.274194 23 H 3.216171 1.077827 2.279147 3.960706 2.786343 16 17 18 19 20 16 H 0.000000 17 C 4.643532 0.000000 18 H 4.969277 1.090172 0.000000 19 C 4.643661 2.689105 3.773600 0.000000 20 H 4.969410 3.773586 4.853485 1.090168 0.000000 21 O 2.073745 3.726064 4.457433 2.761238 2.927668 22 O 2.073745 2.761144 2.927548 3.726237 4.457592 23 H 3.755442 2.377389 2.477186 3.625641 4.433993 21 22 23 21 O 0.000000 22 O 2.327920 0.000000 23 H 3.274157 2.057628 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9097874 1.1066591 1.0304981 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7819877785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= 0.000064 0.000000 -0.000073 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168348779572E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-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=5.13D-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 -0.005365638 0.010132856 -0.006548005 2 6 -0.005365361 -0.010130000 -0.006551426 3 1 -0.001753024 -0.000629197 0.001983852 4 1 -0.001752594 0.000628802 0.001983822 5 6 -0.001370635 -0.000225688 0.001903100 6 1 -0.000162348 0.000171536 0.000769303 7 1 -0.000440751 -0.000223985 -0.000484166 8 6 -0.001370798 0.000227992 0.001904511 9 1 -0.000441112 0.000224321 -0.000484346 10 1 -0.000162472 -0.000171704 0.000769727 11 6 -0.002570049 0.000000244 -0.001509546 12 6 -0.033022535 0.018623635 0.023804614 13 6 -0.033021328 -0.018631795 0.023794217 14 1 -0.000023011 -0.000000026 -0.000078613 15 1 0.003059153 0.001992002 -0.002305804 16 1 -0.000223927 0.000000173 -0.000189000 17 6 0.040990539 -0.008382819 -0.016316391 18 1 -0.000149091 -0.000183860 -0.000083534 19 6 0.040988364 0.008384814 -0.016311899 20 1 -0.000148497 0.000184061 -0.000083557 21 8 -0.000374301 0.001224789 -0.001831295 22 8 -0.000376383 -0.001225358 -0.001831956 23 1 0.003055800 -0.001990794 -0.002303609 ------------------------------------------------------------------- Cartesian Forces: Max 0.040990539 RMS 0.011082064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 53 Step number 1 out of a maximum of 20 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 0.77316 # 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 -2.052338 -0.682588 -0.694321 2 6 0 -2.052247 0.682964 -0.694122 3 1 0 -2.671100 -1.259633 -1.373393 4 1 0 -2.670946 1.260295 -1.373007 5 6 0 -0.725063 -0.771153 1.457062 6 1 0 0.265652 -1.157997 1.774877 7 1 0 -1.449823 -1.146173 2.205387 8 6 0 -0.724943 0.770705 1.457272 9 1 0 -1.449649 1.145629 2.205696 10 1 0 0.265827 1.157307 1.775205 11 6 0 2.337772 -0.000119 0.376202 12 6 0 0.554476 0.731305 -0.937466 13 6 0 0.554432 -0.731036 -0.937673 14 1 0 2.198122 -0.000259 1.465207 15 1 0 0.410411 -1.383354 -1.785975 16 1 0 3.379632 -0.000128 0.028398 17 6 0 -1.046238 1.341015 0.094860 18 1 0 -0.956034 2.425856 0.025552 19 6 0 -1.046458 -1.341011 0.094498 20 1 0 -0.956341 -2.425831 0.024822 21 8 0 1.677230 -1.163588 -0.181705 22 8 0 1.677346 1.163556 -0.181399 23 1 0 0.410590 1.383828 -1.785643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365552 0.000000 3 H 1.084891 2.148970 0.000000 4 H 2.148973 1.084889 2.519929 0.000000 5 C 2.529416 2.916070 3.469459 3.990304 0.000000 6 H 3.419945 3.854575 4.306558 4.937703 1.110032 7 H 2.997706 3.480778 3.783128 4.481868 1.107207 8 C 2.916057 2.529413 3.990296 3.469453 1.541857 9 H 3.480762 2.997687 4.481864 3.783098 2.181635 10 H 3.854564 3.419949 4.937694 4.306563 2.191355 11 C 4.569994 4.569952 5.453097 5.453039 3.338220 12 C 2.975515 2.618503 3.815522 3.297404 3.102960 13 C 2.618552 2.975481 3.297473 3.815492 2.715413 14 H 4.816174 4.816132 5.775205 5.775142 3.023136 15 H 2.783507 3.395069 3.111469 4.080953 3.490183 16 H 5.522171 5.522134 6.337408 6.337357 4.414078 17 C 2.393744 1.437908 3.399900 2.191079 2.533772 18 H 3.373799 2.181120 4.298992 2.501084 3.510475 19 C 1.437897 2.393743 2.191070 3.399900 1.511494 20 H 2.181117 3.373795 2.501084 4.298991 2.200627 21 O 3.795235 4.193009 4.509692 5.118695 2.934378 22 O 4.193075 3.795223 5.118758 4.509649 3.492739 23 H 3.395153 2.783557 4.081011 3.111493 4.055710 6 7 8 9 10 6 H 0.000000 7 H 1.768709 0.000000 8 C 2.191356 2.181639 0.000000 9 H 2.904231 2.291802 1.107207 0.000000 10 H 2.315304 2.904227 1.110031 1.768705 0.000000 11 C 2.755114 4.359499 3.338129 4.359398 2.754960 12 C 3.318084 4.173687 2.715370 3.750686 2.761047 13 C 2.761089 3.750760 3.102867 4.173605 3.317957 14 H 2.273916 3.894674 3.023037 3.894562 2.273724 15 H 3.570911 4.409954 4.055570 5.078289 4.376970 16 H 3.753361 5.419994 4.414000 5.419903 3.753235 17 C 3.284596 3.286839 1.511506 2.157902 2.139818 18 H 4.170930 4.213656 2.200625 2.575978 2.482629 19 C 2.139813 2.157897 2.533746 3.286807 3.284580 20 H 2.482612 2.576027 3.510455 4.213655 4.170901 21 O 2.412633 3.934078 3.492588 4.561748 3.347852 22 O 3.348060 4.561884 2.934377 3.934037 2.412618 23 H 4.377120 5.078421 3.490251 4.409990 3.570981 11 12 13 14 15 11 C 0.000000 12 C 2.332563 0.000000 13 C 2.332554 1.462341 0.000000 14 H 1.097922 3.001598 3.001596 0.000000 15 H 3.209839 2.283091 1.079758 3.959677 0.000000 16 H 1.098381 3.073987 3.073968 1.860211 3.744535 17 C 3.650934 1.999932 2.814545 3.768651 3.616843 18 H 4.105785 2.465876 3.629777 4.231706 4.433834 19 C 3.651077 2.814682 2.000074 3.768787 2.379167 20 H 4.105937 3.629886 2.466000 4.231872 2.496748 21 O 1.449564 2.328599 1.421008 2.082542 2.055921 22 O 1.449559 1.421026 2.328598 2.082542 3.265967 23 H 3.209815 1.079765 2.283067 3.959670 2.767182 16 17 18 19 20 16 H 0.000000 17 C 4.625085 0.000000 18 H 4.968240 1.090789 0.000000 19 C 4.625215 2.682026 3.768583 0.000000 20 H 4.968371 3.768569 4.851687 1.090784 0.000000 21 O 2.072669 3.710364 4.456584 2.743400 2.927730 22 O 2.072668 2.743305 2.927614 3.710538 4.456740 23 H 3.744502 2.379174 2.496780 3.616996 4.433935 21 22 23 21 O 0.000000 22 O 2.327145 0.000000 23 H 3.265934 2.055916 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9131998 1.1097510 1.0328865 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9406719668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= 0.000030 0.000000 -0.000030 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245673039351E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.37D-07 Max=8.70D-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 -0.005224812 0.009328820 -0.006913993 2 6 -0.005224047 -0.009325675 -0.006917119 3 1 -0.002091899 -0.000789555 0.002468874 4 1 -0.002091371 0.000789107 0.002468883 5 6 -0.001312487 -0.000172286 0.001897926 6 1 -0.000232392 0.000218383 0.001036645 7 1 -0.000625903 -0.000327878 -0.000764626 8 6 -0.001312675 0.000174573 0.001898892 9 1 -0.000626209 0.000328326 -0.000764773 10 1 -0.000232556 -0.000218542 0.001037017 11 6 -0.003354542 0.000000273 -0.001935775 12 6 -0.039078623 0.020284840 0.028630377 13 6 -0.039078056 -0.020294194 0.028619753 14 1 -0.000030390 -0.000000031 -0.000100853 15 1 0.003254920 0.002464259 -0.002300199 16 1 -0.000288652 0.000000175 -0.000246265 17 6 0.047973438 -0.010488026 -0.020531300 18 1 -0.000020056 -0.000290073 -0.000158839 19 6 0.047972764 0.010491003 -0.020526580 20 1 -0.000019312 0.000290300 -0.000159013 21 8 -0.000803321 0.001501235 -0.002219968 22 8 -0.000805654 -0.001501850 -0.002220745 23 1 0.003251834 -0.002463184 -0.002298320 ------------------------------------------------------------------- Cartesian Forces: Max 0.047973438 RMS 0.012976400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 54 Step number 1 out of a maximum of 20 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 1.03086 # 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 -2.054030 -0.679547 -0.696653 2 6 0 -2.053940 0.679924 -0.696455 3 1 0 -2.680023 -1.263093 -1.362814 4 1 0 -2.679865 1.263753 -1.362428 5 6 0 -0.725479 -0.771199 1.457665 6 1 0 0.264583 -1.157077 1.779479 7 1 0 -1.452691 -1.147662 2.201781 8 6 0 -0.725359 0.770751 1.457875 9 1 0 -1.452519 1.147121 2.202089 10 1 0 0.264758 1.156387 1.779809 11 6 0 2.336533 -0.000119 0.375494 12 6 0 0.540614 0.738226 -0.927196 13 6 0 0.540570 -0.737960 -0.927406 14 1 0 2.197980 -0.000259 1.464763 15 1 0 0.423367 -1.373116 -1.795339 16 1 0 3.378359 -0.000128 0.027317 17 6 0 -1.029266 1.337215 0.087415 18 1 0 -0.955753 2.424579 0.024746 19 6 0 -1.029487 -1.337210 0.087054 20 1 0 -0.956056 -2.424553 0.024015 21 8 0 1.676965 -1.163182 -0.182301 22 8 0 1.677081 1.163150 -0.181995 23 1 0 0.423534 1.373593 -1.795000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359472 0.000000 3 H 1.084511 2.147401 0.000000 4 H 2.147404 1.084509 2.526846 0.000000 5 C 2.532693 2.917327 3.466598 3.989183 0.000000 6 H 3.425672 3.857508 4.307661 4.939815 1.110266 7 H 2.996941 3.478699 3.771737 4.474870 1.106468 8 C 2.917315 2.532690 3.989176 3.466592 1.541950 9 H 3.478683 2.996921 4.474866 3.771706 2.182362 10 H 3.857499 3.425676 4.939807 4.307666 2.190875 11 C 4.570357 4.570315 5.457348 5.457289 3.337899 12 C 2.965706 2.605446 3.816745 3.291974 3.093366 13 C 2.605496 2.965673 3.292045 3.816714 2.700472 14 H 4.817961 4.817919 5.777963 5.777899 3.023411 15 H 2.797436 3.399936 3.135317 4.095185 3.502026 16 H 5.522372 5.522335 6.342833 6.342780 4.413834 17 C 2.394208 1.447909 3.404374 2.198163 2.532840 18 H 3.370790 2.184025 4.300855 2.498866 3.509883 19 C 1.447897 2.394206 2.198154 3.404373 1.513725 20 H 2.184022 3.370787 2.498869 4.300854 2.200476 21 O 3.797208 4.192976 4.515189 5.124909 2.935111 22 O 4.193041 3.797195 5.124972 4.515144 3.493206 23 H 3.400012 2.797473 4.095237 3.135326 4.062043 6 7 8 9 10 6 H 0.000000 7 H 1.768462 0.000000 8 C 2.190876 2.182366 0.000000 9 H 2.904542 2.294783 1.106467 0.000000 10 H 2.313464 2.904537 1.110264 1.768459 0.000000 11 C 2.757299 4.360091 3.337809 4.359991 2.757146 12 C 3.315788 4.161771 2.700427 3.732586 2.752967 13 C 2.753008 3.732661 3.093275 4.161691 3.315665 14 H 2.274928 3.897067 3.023312 3.896957 2.274738 15 H 3.584858 4.421244 4.061914 5.084287 4.382377 16 H 3.755556 5.420717 4.413757 5.420626 3.755431 17 C 3.280033 3.290053 1.513737 2.164977 2.138082 18 H 4.170919 4.212759 2.200474 2.572838 2.485599 19 C 2.138075 2.164971 2.532813 3.290019 3.280017 20 H 2.485580 2.572889 3.509864 4.212758 4.170890 21 O 2.417321 3.934315 3.493056 4.562509 3.350314 22 O 3.350520 4.562644 2.935110 3.934274 2.417308 23 H 4.382517 5.084409 3.502081 4.421265 3.584920 11 12 13 14 15 11 C 0.000000 12 C 2.338264 0.000000 13 C 2.338256 1.476186 0.000000 14 H 1.098045 3.002281 3.002280 0.000000 15 H 3.202787 2.285866 1.081882 3.957557 0.000000 16 H 1.098467 3.083675 3.083656 1.859985 3.733517 17 C 3.633188 1.962841 2.792955 3.755136 3.605662 18 H 4.103819 2.447262 3.625911 4.230783 4.431384 19 C 3.633331 2.793090 1.962984 3.755271 2.378125 20 H 4.103968 3.626016 2.447383 4.230946 2.513638 21 O 1.448751 2.336988 1.423864 2.082467 2.053649 22 O 1.448747 1.423882 2.336988 2.082468 3.256889 23 H 3.202764 1.081889 2.285843 3.957548 2.746709 16 17 18 19 20 16 H 0.000000 17 C 4.606436 0.000000 18 H 4.966259 1.091646 0.000000 19 C 4.606567 2.674425 3.763027 0.000000 20 H 4.966387 3.763014 4.849132 1.091641 0.000000 21 O 2.071564 3.694377 4.454896 2.725384 2.926845 22 O 2.071563 2.725288 2.926732 3.694549 4.455049 23 H 3.733489 2.378117 2.513658 3.605808 4.431478 21 22 23 21 O 0.000000 22 O 2.326332 0.000000 23 H 3.256857 2.053643 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9170715 1.1130898 1.0353987 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1299180105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000009 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332312675445E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.58D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-07 Max=7.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004466722 0.007779467 -0.006664530 2 6 -0.004465506 -0.007776329 -0.006667228 3 1 -0.002284602 -0.000901578 0.002843961 4 1 -0.002284009 0.000901080 0.002843983 5 6 -0.001061140 -0.000092032 0.001587186 6 1 -0.000310813 0.000240824 0.001276938 7 1 -0.000814969 -0.000421636 -0.001072979 8 6 -0.001061371 0.000094380 0.001587852 9 1 -0.000815228 0.000422200 -0.001073082 10 1 -0.000310995 -0.000240988 0.001277250 11 6 -0.004047703 0.000000286 -0.002278495 12 6 -0.042722296 0.020273023 0.031859718 13 6 -0.042722783 -0.020283514 0.031849684 14 1 -0.000041634 -0.000000030 -0.000120043 15 1 0.003105526 0.002785918 -0.002016511 16 1 -0.000346184 0.000000175 -0.000293620 17 6 0.051978942 -0.012089708 -0.023716908 18 1 0.000186835 -0.000406521 -0.000256215 19 6 0.051980180 0.012093820 -0.023712580 20 1 0.000187672 0.000406767 -0.000256456 21 8 -0.001391649 0.001698146 -0.002491043 22 8 -0.001394181 -0.001698818 -0.002491928 23 1 0.003102632 -0.002784931 -0.002014954 ------------------------------------------------------------------- Cartesian Forces: Max 0.051980180 RMS 0.014092555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 55 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 1.28857 # 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 -2.055320 -0.677238 -0.698708 2 6 0 -2.055229 0.677617 -0.698511 3 1 0 -2.688965 -1.266710 -1.351561 4 1 0 -2.688806 1.267368 -1.351175 5 6 0 -0.725772 -0.771215 1.458099 6 1 0 0.263269 -1.156165 1.784685 7 1 0 -1.456118 -1.149398 2.197185 8 6 0 -0.725652 0.770768 1.458309 9 1 0 -1.455946 1.148859 2.197493 10 1 0 0.263444 1.155474 1.785017 11 6 0 2.335153 -0.000119 0.374729 12 6 0 0.526658 0.744576 -0.916669 13 6 0 0.526613 -0.744314 -0.916883 14 1 0 2.197797 -0.000259 1.464279 15 1 0 0.434585 -1.362432 -1.802733 16 1 0 3.376949 -0.000127 0.026131 17 6 0 -1.012318 1.333183 0.079507 18 1 0 -0.954613 2.422924 0.023587 19 6 0 -1.012538 -1.333176 0.079148 20 1 0 -0.954913 -2.422897 0.022855 21 8 0 1.676560 -1.162760 -0.182918 22 8 0 1.676675 1.162727 -0.182612 23 1 0 0.434741 1.362913 -1.802388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354855 0.000000 3 H 1.084067 2.146742 0.000000 4 H 2.146745 1.084065 2.534078 0.000000 5 C 2.535418 2.918481 3.463211 3.987648 0.000000 6 H 3.431103 3.860629 4.308590 4.941850 1.110427 7 H 2.994691 3.475913 3.758626 4.466670 1.105747 8 C 2.918469 2.535414 3.987642 3.463205 1.541983 9 H 3.475897 2.994670 4.466665 3.758594 2.183241 10 H 3.860620 3.431107 4.941843 4.308595 2.190332 11 C 4.570231 4.570189 5.461327 5.461266 3.337296 12 C 2.955617 2.591952 3.817674 3.286535 3.083136 13 C 2.592003 2.955585 3.286607 3.817642 2.685094 14 H 4.819317 4.819274 5.780424 5.780359 3.023519 15 H 2.808556 3.402981 3.157417 4.107958 3.511266 16 H 5.522084 5.522046 6.348037 6.347983 4.413324 17 C 2.394842 1.456963 3.408599 2.204947 2.532018 18 H 3.368126 2.186065 4.302605 2.496538 3.508948 19 C 1.456951 2.394837 2.204938 3.408596 1.516424 20 H 2.186063 3.368122 2.496542 4.302604 2.200110 21 O 3.798512 4.192740 4.520436 5.130961 2.935548 22 O 4.192805 3.798498 5.131025 4.520388 3.493396 23 H 3.403048 2.808581 4.108005 3.157415 4.065965 6 7 8 9 10 6 H 0.000000 7 H 1.768190 0.000000 8 C 2.190333 2.183245 0.000000 9 H 2.905038 2.298257 1.105747 0.000000 10 H 2.311640 2.905032 1.110426 1.768186 0.000000 11 C 2.759914 4.360726 3.337206 4.360626 2.759763 12 C 3.313534 4.149052 2.685049 3.713781 2.745401 13 C 2.745440 3.713857 3.083047 4.148974 3.313414 14 H 2.276220 3.899842 3.023421 3.899733 2.276031 15 H 3.597425 4.429389 4.065845 5.087485 4.386467 16 H 3.758183 5.421516 4.413247 5.421426 3.758059 17 C 3.275914 3.293134 1.516438 2.171784 2.137267 18 H 4.170681 4.211594 2.200107 2.569133 2.488518 19 C 2.137259 2.171778 2.531990 3.293098 3.275897 20 H 2.488498 2.569186 3.508930 4.211594 4.170653 21 O 2.422580 3.934303 3.493247 4.563171 3.353188 22 O 3.353392 4.563305 2.935546 3.934261 2.422569 23 H 4.386600 5.087598 3.511310 4.429399 3.597478 11 12 13 14 15 11 C 0.000000 12 C 2.343702 0.000000 13 C 2.343694 1.488890 0.000000 14 H 1.098174 3.002732 3.002733 0.000000 15 H 3.195215 2.287591 1.084099 3.954466 0.000000 16 H 1.098571 3.093156 3.093138 1.859750 3.722650 17 C 3.615303 1.925428 2.770758 3.741725 3.592033 18 H 4.100854 2.427982 3.620761 4.229078 4.426538 19 C 3.615446 2.770890 1.925571 3.741859 2.374131 20 H 4.101000 3.620862 2.428099 4.229238 2.527461 21 O 1.447911 2.344909 1.426947 2.082391 2.050896 22 O 1.447907 1.426966 2.344910 2.082392 3.247154 23 H 3.195194 1.084107 2.287568 3.954456 2.725345 16 17 18 19 20 16 H 0.000000 17 C 4.587617 0.000000 18 H 4.963225 1.092700 0.000000 19 C 4.587748 2.666360 3.756958 0.000000 20 H 4.963350 3.756946 4.845821 1.092694 0.000000 21 O 2.070444 3.678133 4.452285 2.707207 2.924882 22 O 2.070443 2.707111 2.924772 3.678304 4.452434 23 H 3.722626 2.374110 2.527472 3.592171 4.426625 21 22 23 21 O 0.000000 22 O 2.325487 0.000000 23 H 3.247125 2.050890 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214382 1.1166861 1.0380479 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3516975804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424116017782E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.47D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.47D-08 Max=9.52D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003416106 0.006157443 -0.006094189 2 6 -0.003414573 -0.006154464 -0.006096478 3 1 -0.002368546 -0.000973163 0.003133889 4 1 -0.002367914 0.000972616 0.003133907 5 6 -0.000718249 -0.000008036 0.001071033 6 1 -0.000393608 0.000239486 0.001480110 7 1 -0.000996252 -0.000496632 -0.001382207 8 6 -0.000718555 0.000010505 0.001071533 9 1 -0.000996460 0.000497305 -0.001382252 10 1 -0.000393795 -0.000239654 0.001480357 11 6 -0.004650512 0.000000288 -0.002540585 12 6 -0.044560477 0.019322028 0.033869287 13 6 -0.044562279 -0.019333559 0.033860403 14 1 -0.000056481 -0.000000027 -0.000136077 15 1 0.002742154 0.002970896 -0.001602012 16 1 -0.000397309 0.000000170 -0.000332555 17 6 0.053920003 -0.013205601 -0.025934637 18 1 0.000430560 -0.000514962 -0.000362680 19 6 0.053923476 0.013210890 -0.025931198 20 1 0.000431453 0.000515231 -0.000362946 21 8 -0.002086668 0.001829828 -0.002670472 22 8 -0.002089329 -0.001830582 -0.002671454 23 1 0.002739466 -0.002970004 -0.001600779 ------------------------------------------------------------------- Cartesian Forces: Max 0.053923476 RMS 0.014664811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 56 Step number 1 out of a maximum of 20 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 1.54628 # 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 -2.056223 -0.675490 -0.700502 2 6 0 -2.056131 0.675869 -0.700306 3 1 0 -2.697854 -1.270448 -1.339623 4 1 0 -2.697692 1.271104 -1.339237 5 6 0 -0.725944 -0.771205 1.458340 6 1 0 0.261680 -1.155317 1.790459 7 1 0 -1.460118 -1.151336 2.191574 8 6 0 -0.725824 0.770759 1.458550 9 1 0 -1.459947 1.150799 2.191881 10 1 0 0.261853 1.154625 1.790791 11 6 0 2.333631 -0.000119 0.373910 12 6 0 0.512679 0.750385 -0.905923 13 6 0 0.512634 -0.750126 -0.906138 14 1 0 2.197557 -0.000259 1.463752 15 1 0 0.443944 -1.351486 -1.808252 16 1 0 3.375393 -0.000126 0.024840 17 6 0 -0.995414 1.328964 0.071224 18 1 0 -0.952570 2.420925 0.022054 19 6 0 -0.995633 -1.328955 0.070865 20 1 0 -0.952867 -2.420897 0.021321 21 8 0 1.675993 -1.162323 -0.183553 22 8 0 1.676107 1.162291 -0.183247 23 1 0 0.444091 1.351970 -1.807903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351359 0.000000 3 H 1.083578 2.146785 0.000000 4 H 2.146787 1.083577 2.541552 0.000000 5 C 2.537598 2.919447 3.459230 3.985631 0.000000 6 H 3.436247 3.863858 4.309236 4.943723 1.110516 7 H 2.990965 3.472302 3.743732 4.457177 1.105054 8 C 2.919436 2.537594 3.985625 3.459224 1.541964 9 H 3.472285 2.990944 4.457171 3.743700 2.184249 10 H 3.863851 3.436251 4.943718 4.309241 2.189769 11 C 4.569606 4.569563 5.464958 5.464896 3.336399 12 C 2.945263 2.578103 3.818296 3.281066 3.072321 13 C 2.578154 2.945230 3.281140 3.818264 2.669321 14 H 4.820226 4.820183 5.782504 5.782437 3.023449 15 H 2.816898 3.404128 3.177589 4.119203 3.517952 16 H 5.521293 5.521255 6.352937 6.352881 4.412533 17 C 2.395561 1.465234 3.412585 2.211447 2.531287 18 H 3.365698 2.187435 4.304233 2.494124 3.507701 19 C 1.465222 2.395555 2.211438 3.412580 1.519508 20 H 2.187434 3.365694 2.494130 4.304231 2.199545 21 O 3.799168 4.192223 4.525343 5.136759 2.935657 22 O 4.192288 3.799152 5.136824 4.525293 3.493289 23 H 3.404188 2.816912 4.119245 3.177576 4.067578 6 7 8 9 10 6 H 0.000000 7 H 1.767907 0.000000 8 C 2.189770 2.184253 0.000000 9 H 2.905737 2.302135 1.105053 0.000000 10 H 2.309942 2.905730 1.110515 1.767904 0.000000 11 C 2.762983 4.361391 3.336309 4.361292 2.762834 12 C 3.311370 4.135572 2.669276 3.694317 2.738355 13 C 2.738393 3.694393 3.072234 4.135495 3.311253 14 H 2.277832 3.902985 3.023351 3.902876 2.277644 15 H 3.608660 4.434424 4.067466 5.087956 4.389403 16 H 3.761261 5.422378 4.412456 5.422288 3.761138 17 C 3.272263 3.296016 1.519522 2.178238 2.137294 18 H 4.170271 4.210162 2.199542 2.564917 2.491339 19 C 2.137286 2.178234 2.531258 3.295979 3.272246 20 H 2.491318 2.564973 3.507683 4.210163 4.170243 21 O 2.428385 3.934023 3.493141 4.563698 3.356497 22 O 3.356699 4.563831 2.935655 3.933981 2.428374 23 H 4.389530 5.088061 3.517986 4.434423 3.608706 11 12 13 14 15 11 C 0.000000 12 C 2.348849 0.000000 13 C 2.348843 1.500511 0.000000 14 H 1.098305 3.002939 3.002940 0.000000 15 H 3.187309 2.288402 1.086352 3.950568 0.000000 16 H 1.098689 3.102372 3.102355 1.859507 3.712114 17 C 3.597308 1.887833 2.748102 3.728410 3.576170 18 H 4.096874 2.408070 3.614406 4.226574 4.419429 19 C 3.597449 2.748231 1.887974 3.728543 2.367271 20 H 4.097017 3.614503 2.408184 4.226732 2.538121 21 O 1.447056 2.352354 1.430189 2.082315 2.047774 22 O 1.447051 1.430207 2.352357 2.082316 3.236965 23 H 3.187289 1.086360 2.288381 3.950557 2.703455 16 17 18 19 20 16 H 0.000000 17 C 4.568653 0.000000 18 H 4.959109 1.093907 0.000000 19 C 4.568782 2.657919 3.750445 0.000000 20 H 4.959231 3.750434 4.841822 1.093901 0.000000 21 O 2.069321 3.661672 4.448740 2.688881 2.921795 22 O 2.069320 2.688785 2.921687 3.661841 4.448886 23 H 3.712094 2.367239 2.538124 3.576302 4.419511 21 22 23 21 O 0.000000 22 O 2.324614 0.000000 23 H 3.236938 2.047767 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262986 1.1205392 1.0408370 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6061702985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518142906782E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.50D-05 Max=8.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.73D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.81D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002258007 0.004735077 -0.005370313 2 6 -0.002256332 -0.004732329 -0.005372258 3 1 -0.002371629 -0.001011870 0.003355476 4 1 -0.002370985 0.001011276 0.003355473 5 6 -0.000350561 0.000067939 0.000431053 6 1 -0.000477391 0.000217966 0.001641523 7 1 -0.001161389 -0.000549020 -0.001674174 8 6 -0.000350980 -0.000065311 0.000431516 9 1 -0.001161546 0.000549789 -0.001674143 10 1 -0.000477572 -0.000218132 0.001641704 11 6 -0.005167021 0.000000275 -0.002729156 12 6 -0.044982020 0.017864062 0.034889930 13 6 -0.044985331 -0.017876527 0.034882596 14 1 -0.000074302 -0.000000021 -0.000149131 15 1 0.002263836 0.003041399 -0.001152426 16 1 -0.000442806 0.000000161 -0.000364536 17 6 0.054340935 -0.013855093 -0.027250873 18 1 0.000680516 -0.000603422 -0.000468435 19 6 0.054346908 0.013861553 -0.027248732 20 1 0.000681443 0.000603723 -0.000468705 21 8 -0.002842219 0.001906031 -0.002776903 22 8 -0.002844940 -0.001906900 -0.002777973 23 1 0.002261392 -0.003040624 -0.001151515 ------------------------------------------------------------------- Cartesian Forces: Max 0.054346908 RMS 0.014825772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 57 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 1.80399 # 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 -2.056755 -0.674160 -0.702056 2 6 0 -2.056663 0.674540 -0.701861 3 1 0 -2.706645 -1.274285 -1.326966 4 1 0 -2.706480 1.274938 -1.326580 5 6 0 -0.726002 -0.771173 1.458369 6 1 0 0.259784 -1.154578 1.796764 7 1 0 -1.464704 -1.153429 2.184925 8 6 0 -0.725882 0.770728 1.458580 9 1 0 -1.464533 1.152895 2.185233 10 1 0 0.259957 1.153886 1.797097 11 6 0 2.331958 -0.000119 0.373042 12 6 0 0.498744 0.755691 -0.894987 13 6 0 0.498697 -0.755437 -0.895205 14 1 0 2.197246 -0.000259 1.463183 15 1 0 0.451425 -1.340409 -1.812069 16 1 0 3.373677 -0.000126 0.023441 17 6 0 -0.978565 1.324605 0.062648 18 1 0 -0.949617 2.418631 0.020138 19 6 0 -0.978781 -1.324594 0.062290 20 1 0 -0.949910 -2.418602 0.019404 21 8 0 1.675245 -1.161875 -0.184206 22 8 0 1.675359 1.161842 -0.183901 23 1 0 0.451564 1.340896 -1.811717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348700 0.000000 3 H 1.083060 2.147359 0.000000 4 H 2.147361 1.083058 2.549223 0.000000 5 C 2.539243 2.920161 3.454586 3.983065 0.000000 6 H 3.441113 3.867134 4.309492 4.945357 1.110533 7 H 2.985781 3.467769 3.726983 4.446307 1.104393 8 C 2.920150 2.539239 3.983060 3.454579 1.541901 9 H 3.467752 2.985759 4.446301 3.726951 2.185360 10 H 3.867128 3.441118 4.945352 4.309497 2.189224 11 C 4.568476 4.568433 5.468185 5.468121 3.335203 12 C 2.934667 2.563979 3.818628 3.275569 3.060980 13 C 2.564030 2.934635 3.275643 3.818596 2.653196 14 H 4.820677 4.820634 5.784135 5.784068 3.023195 15 H 2.822585 3.403394 3.195794 4.128936 3.522234 16 H 5.519987 5.519948 6.357467 6.357410 4.411450 17 C 2.396316 1.472873 3.416360 2.217682 2.530634 18 H 3.363433 2.188307 4.305748 2.491636 3.506189 19 C 1.472860 2.396308 2.217673 3.416354 1.522895 20 H 2.188307 3.363429 2.491644 4.305747 2.198813 21 O 3.799192 4.191363 4.529845 5.142237 2.935419 22 O 4.191428 3.799176 5.142302 4.529793 3.492869 23 H 3.403449 2.822590 4.128975 3.195771 4.067058 6 7 8 9 10 6 H 0.000000 7 H 1.767633 0.000000 8 C 2.189225 2.185364 0.000000 9 H 2.906649 2.306325 1.104393 0.000000 10 H 2.308464 2.906642 1.110532 1.767630 0.000000 11 C 2.766526 4.362074 3.335114 4.361975 2.766379 12 C 3.309344 4.121374 2.653151 3.674233 2.731830 13 C 2.731866 3.674309 3.060895 4.121299 3.309229 14 H 2.279800 3.906480 3.023097 3.906373 2.279614 15 H 3.618693 4.436494 4.066952 5.085852 4.391384 16 H 3.764806 5.423287 4.411373 5.423198 3.764684 17 C 3.269100 3.298643 1.522910 2.184266 2.138082 18 H 4.169758 4.208472 2.198809 2.560247 2.494040 19 C 2.138072 2.184262 2.530605 3.298606 3.269081 20 H 2.494018 2.560304 3.506172 4.208473 4.169729 21 O 2.434713 3.933463 3.492722 4.564056 3.360260 22 O 3.360460 4.564188 2.935417 3.933421 2.434703 23 H 4.391504 5.085950 3.522260 4.436483 3.618733 11 12 13 14 15 11 C 0.000000 12 C 2.353682 0.000000 13 C 2.353678 1.511128 0.000000 14 H 1.098433 3.002888 3.002891 0.000000 15 H 3.179228 2.288431 1.088608 3.946032 0.000000 16 H 1.098817 3.111271 3.111256 1.859259 3.702028 17 C 3.579217 1.850180 2.725134 3.715176 3.558333 18 H 4.091898 2.387588 3.606962 4.223288 4.410249 19 C 3.579357 2.725260 1.850318 3.715308 2.357745 20 H 4.092039 3.607055 2.387696 4.223443 2.545690 21 O 1.446192 2.359327 1.433519 2.082240 2.044395 22 O 1.446188 1.433536 2.359331 2.082241 3.226486 23 H 3.179210 1.088616 2.288412 3.946020 2.681306 16 17 18 19 20 16 H 0.000000 17 C 4.549555 0.000000 18 H 4.953914 1.095235 0.000000 19 C 4.549683 2.649199 3.743576 0.000000 20 H 4.954034 3.743566 4.837234 1.095229 0.000000 21 O 2.068199 3.645027 4.444287 2.670411 2.917578 22 O 2.068198 2.670316 2.917474 3.645193 4.444430 23 H 3.702012 2.357706 2.545686 3.558458 4.410324 21 22 23 21 O 0.000000 22 O 2.323717 0.000000 23 H 3.226461 2.044388 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9316344 1.1246462 1.0437654 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8927864653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612096803500E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.24D-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 -0.001090887 0.003578951 -0.004578805 2 6 -0.001089263 -0.003576461 -0.004580480 3 1 -0.002312809 -0.001023551 0.003517720 4 1 -0.002312176 0.001022908 0.003517687 5 6 -0.000000206 0.000130716 -0.000269007 6 1 -0.000559294 0.000180676 0.001759513 7 1 -0.001304686 -0.000577609 -0.001936100 8 6 -0.000000780 -0.000127903 -0.000268456 9 1 -0.001304787 0.000578452 -0.001935973 10 1 -0.000559461 -0.000180833 0.001759624 11 6 -0.005600318 0.000000249 -0.002851703 12 6 -0.044206978 0.016126876 0.035037043 13 6 -0.044211932 -0.016140151 0.035031563 14 1 -0.000094424 -0.000000015 -0.000159425 15 1 0.001741635 0.003020057 -0.000725531 16 1 -0.000483006 0.000000148 -0.000390521 17 6 0.053523811 -0.014048913 -0.027712975 18 1 0.000915268 -0.000664443 -0.000565992 19 6 0.053532479 0.014056506 -0.027712467 20 1 0.000916218 0.000664788 -0.000566261 21 8 -0.003617586 0.001932050 -0.002821683 22 8 -0.003620291 -0.001933073 -0.002822834 23 1 0.001739475 -0.003019425 -0.000724936 ------------------------------------------------------------------- Cartesian Forces: Max 0.053532479 RMS 0.014640602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0010574090 Current lowest Hessian eigenvalue = 0.0006213754 Pt 58 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.06170 # 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 -2.056930 -0.673140 -0.703384 2 6 0 -2.056837 0.673520 -0.703190 3 1 0 -2.715317 -1.278212 -1.313518 4 1 0 -2.715151 1.278863 -1.313132 5 6 0 -0.725955 -0.771123 1.458172 6 1 0 0.257547 -1.153988 1.803583 7 1 0 -1.469895 -1.155636 2.177208 8 6 0 -0.725835 0.770678 1.458384 9 1 0 -1.469725 1.155106 2.177517 10 1 0 0.257719 1.153295 1.803916 11 6 0 2.330123 -0.000119 0.372124 12 6 0 0.484912 0.760533 -0.883891 13 6 0 0.484864 -0.760283 -0.884111 14 1 0 2.196848 -0.000259 1.462567 15 1 0 0.457082 -1.329279 -1.814394 16 1 0 3.371780 -0.000125 0.021923 17 6 0 -0.961774 1.320154 0.053857 18 1 0 -0.945758 2.416102 0.017832 19 6 0 -0.961987 -1.320140 0.053498 20 1 0 -0.946047 -2.416071 0.017097 21 8 0 1.674296 -1.161416 -0.184877 22 8 0 1.674410 1.161383 -0.184573 23 1 0 0.457213 1.329768 -1.814040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346660 0.000000 3 H 1.082520 2.148338 0.000000 4 H 2.148339 1.082518 2.557074 0.000000 5 C 2.540359 2.920570 3.449198 3.979883 0.000000 6 H 3.445707 3.870409 4.309254 4.946676 1.110481 7 H 2.979132 3.462226 3.708270 4.433951 1.103771 8 C 2.920559 2.540355 3.979878 3.449192 1.541801 9 H 3.462208 2.979110 4.433944 3.708238 2.186551 10 H 3.870403 3.445712 4.946671 4.309258 2.188729 11 C 4.566826 4.566782 5.470957 5.470892 3.333700 12 C 2.923860 2.549649 3.818707 3.270063 3.049169 13 C 2.549700 2.923827 3.270137 3.818673 2.636757 14 H 4.820657 4.820613 5.785254 5.785186 3.022751 15 H 2.825795 3.400848 3.212102 4.137237 3.524317 16 H 5.518144 5.518104 6.361577 6.361518 4.410066 17 C 2.397081 1.480006 3.419960 2.223667 2.530049 18 H 3.361290 2.188826 4.307179 2.489082 3.504468 19 C 1.479993 2.397072 2.223658 3.419953 1.526513 20 H 2.188827 3.361286 2.489092 4.307177 2.197952 21 O 3.798593 4.190107 4.533892 5.147345 2.934816 22 O 4.190171 3.798575 5.147411 4.533838 3.492125 23 H 3.400898 2.825791 4.137273 3.212070 4.064603 6 7 8 9 10 6 H 0.000000 7 H 1.767386 0.000000 8 C 2.188730 2.186555 0.000000 9 H 2.907784 2.310742 1.103771 0.000000 10 H 2.307283 2.907776 1.110480 1.767383 0.000000 11 C 2.770570 4.362761 3.333611 4.362663 2.770423 12 C 3.307507 4.106496 2.636714 3.653562 2.725837 13 C 2.725871 3.653637 3.049084 4.106421 3.307395 14 H 2.282163 3.910321 3.022653 3.910214 2.281978 15 H 3.627713 4.435796 4.064503 5.081349 4.392617 16 H 3.768841 5.424231 4.409989 5.424142 3.768720 17 C 3.266444 3.300961 1.526527 2.189792 2.139558 18 H 4.169219 4.206535 2.197947 2.555170 2.496624 19 C 2.139548 2.189789 2.530019 3.300924 3.266424 20 H 2.496602 2.555228 3.504450 4.206538 4.169190 21 O 2.441558 3.932610 3.491980 4.564214 3.364502 22 O 3.364700 4.564344 2.934813 3.932568 2.441549 23 H 4.392733 5.081441 3.524335 4.435778 3.627747 11 12 13 14 15 11 C 0.000000 12 C 2.358171 0.000000 13 C 2.358168 1.520816 0.000000 14 H 1.098557 3.002565 3.002569 0.000000 15 H 3.171090 2.287777 1.090851 3.941009 0.000000 16 H 1.098951 3.119793 3.119780 1.859011 3.692449 17 C 3.561039 1.812580 2.701992 3.702005 3.538786 18 H 4.085956 2.366607 3.598555 4.219245 4.399192 19 C 3.561175 2.702113 1.812713 3.702134 2.345818 20 H 4.086093 3.598644 2.366710 4.219397 2.550343 21 O 1.445327 2.365828 1.436867 2.082166 2.040861 22 O 1.445323 1.436883 2.365835 2.082168 3.215836 23 H 3.171073 1.090858 2.287760 3.940996 2.659046 16 17 18 19 20 16 H 0.000000 17 C 4.530325 0.000000 18 H 4.947656 1.096657 0.000000 19 C 4.530450 2.640294 3.736448 0.000000 20 H 4.947772 3.736439 4.832173 1.096651 0.000000 21 O 2.067079 3.628229 4.438965 2.651793 2.912242 22 O 2.067077 2.651701 2.912141 3.628391 4.439104 23 H 3.692435 2.345774 2.550335 3.538904 4.399263 21 22 23 21 O 0.000000 22 O 2.322799 0.000000 23 H 3.215814 2.040854 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374207 1.1290076 1.0468328 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2108813890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000179 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.703969048794E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.96D-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 0.000031668 0.002670578 -0.003760441 2 6 0.000033049 -0.002668350 -0.003761889 3 1 -0.002204586 -0.001011994 0.003623641 4 1 -0.002203990 0.001011304 0.003623565 5 6 0.000304469 0.000177950 -0.000978053 6 1 -0.000636848 0.000131935 0.001833489 7 1 -0.001421758 -0.000582170 -0.002158020 8 6 0.000303691 -0.000174939 -0.000977296 9 1 -0.001421803 0.000583063 -0.002157776 10 1 -0.000636994 -0.000132074 0.001833530 11 6 -0.005950252 0.000000201 -0.002914120 12 6 -0.042341152 0.014218933 0.034346814 13 6 -0.042347819 -0.014232862 0.034343406 14 1 -0.000116232 -0.000000005 -0.000167111 15 1 0.001225860 0.002926410 -0.000354862 16 1 -0.000517713 0.000000129 -0.000410883 17 6 0.051588083 -0.013785258 -0.027343740 18 1 0.001119744 -0.000693084 -0.000649200 19 6 0.051599550 0.013793915 -0.027345119 20 1 0.001120711 0.000693485 -0.000649472 21 8 -0.004374537 0.001909667 -0.002810333 22 8 -0.004377158 -0.001910888 -0.002811561 23 1 0.001224015 -0.002925943 -0.000354569 ------------------------------------------------------------------- Cartesian Forces: Max 0.051599550 RMS 0.014134152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 59 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.31941 # 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 -2.056746 -0.672348 -0.704496 2 6 0 -2.056653 0.672730 -0.704301 3 1 0 -2.723877 -1.282234 -1.299157 4 1 0 -2.723708 1.282883 -1.298772 5 6 0 -0.725814 -0.771057 1.457734 6 1 0 0.254918 -1.153581 1.810921 7 1 0 -1.475737 -1.157918 2.168361 8 6 0 -0.725694 0.770614 1.457945 9 1 0 -1.475567 1.157391 2.168671 10 1 0 0.255090 1.152888 1.811254 11 6 0 2.328101 -0.000119 0.371154 12 6 0 0.471244 0.764938 -0.872662 13 6 0 0.471193 -0.764692 -0.872882 14 1 0 2.196342 -0.000259 1.461898 15 1 0 0.461013 -1.318110 -1.815450 16 1 0 3.369673 -0.000125 0.020266 17 6 0 -0.945044 1.315662 0.044920 18 1 0 -0.940988 2.413402 0.015128 19 6 0 -0.945253 -1.315646 0.044561 20 1 0 -0.941274 -2.413369 0.014392 21 8 0 1.673121 -1.160949 -0.185569 22 8 0 1.673234 1.160915 -0.185265 23 1 0 0.461137 1.318600 -1.815095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345078 0.000000 3 H 1.081964 2.149633 0.000000 4 H 2.149635 1.081963 2.565117 0.000000 5 C 2.540937 2.920625 3.442965 3.975999 0.000000 6 H 3.450029 3.873644 4.308406 4.947602 1.110361 7 H 2.970969 3.455564 3.687410 4.419949 1.103194 8 C 2.920615 2.540933 3.975994 3.442959 1.541671 9 H 3.455546 2.970947 4.419941 3.687379 2.187801 10 H 3.873638 3.450033 4.947598 4.308410 2.188313 11 C 4.564625 4.564581 5.473230 5.473164 3.331876 12 C 2.912869 2.535174 3.818587 3.264591 3.036934 13 C 2.535223 2.912835 3.264664 3.818552 2.620045 14 H 4.820137 4.820093 5.785796 5.785727 3.022108 15 H 2.826719 3.396577 3.226665 4.144221 3.524423 16 H 5.515722 5.515682 6.365221 6.365160 4.408363 17 C 2.397851 1.486731 3.423428 2.229401 2.529526 18 H 3.359260 2.189116 4.308569 2.486463 3.502597 19 C 1.486720 2.397841 2.229394 3.423419 1.530290 20 H 2.189117 3.359256 2.486474 4.308567 2.197009 21 O 3.797357 4.188397 4.537442 5.152051 2.933828 22 O 4.188461 3.797338 5.152117 4.537386 3.491044 23 H 3.396622 2.826708 4.144254 3.226624 4.060409 6 7 8 9 10 6 H 0.000000 7 H 1.767187 0.000000 8 C 2.188314 2.187805 0.000000 9 H 2.909150 2.315309 1.103194 0.000000 10 H 2.306470 2.909143 1.110360 1.767184 0.000000 11 C 2.775156 4.363443 3.331788 4.363346 2.775011 12 C 3.305924 4.090957 2.620004 3.632327 2.720411 13 C 2.720443 3.632399 3.036850 4.090883 3.305813 14 H 2.284971 3.914515 3.022012 3.914409 2.284788 15 H 3.635947 4.432540 4.060315 5.074610 4.393315 16 H 3.773408 5.425200 4.408287 5.425112 3.773288 17 C 3.264327 3.302913 1.530304 2.194726 2.141671 18 H 4.168745 4.204366 2.197004 2.549722 2.499113 19 C 2.141659 2.194725 2.529494 3.302876 3.264305 20 H 2.499092 2.549782 3.502580 4.204369 4.168716 21 O 2.448944 3.931451 3.490900 4.564141 3.369266 22 O 3.369462 4.564270 2.933825 3.931408 2.448935 23 H 4.393427 5.074696 3.524436 4.432516 3.635976 11 12 13 14 15 11 C 0.000000 12 C 2.362268 0.000000 13 C 2.362268 1.529630 0.000000 14 H 1.098673 3.001943 3.001948 0.000000 15 H 3.162966 2.286491 1.093073 3.935620 0.000000 16 H 1.099088 3.127864 3.127853 1.858765 3.683374 17 C 3.542766 1.775141 2.678799 3.688872 3.517773 18 H 4.079067 2.345209 3.589304 4.214468 4.386434 19 C 3.542897 2.678915 1.775266 3.688997 2.331787 20 H 4.079200 3.589388 2.345305 4.214618 2.552318 21 O 1.444461 2.371844 1.440156 2.082092 2.037257 22 O 1.444457 1.440171 2.371852 2.082094 3.205081 23 H 3.162951 1.093080 2.286476 3.935607 2.636710 16 17 18 19 20 16 H 0.000000 17 C 4.510952 0.000000 18 H 4.940338 1.098151 0.000000 19 C 4.511072 2.631308 3.729166 0.000000 20 H 4.940450 3.729159 4.826772 1.098145 0.000000 21 O 2.065955 3.611303 4.432813 2.633016 2.905788 22 O 2.065954 2.632928 2.905691 3.611460 4.432948 23 H 3.683363 2.331740 2.552306 3.517883 4.386499 21 22 23 21 O 0.000000 22 O 2.321864 0.000000 23 H 3.205061 2.037250 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9436330 1.1336302 1.0500422 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5600906717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000222 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.791825312988E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=2.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=6.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001076556 0.001964854 -0.002931352 2 6 0.001077511 -0.001962886 -0.002932592 3 1 -0.002054970 -0.000978860 0.003671351 4 1 -0.002054444 0.000978123 0.003671226 5 6 0.000541494 0.000208053 -0.001653148 6 1 -0.000707677 0.000075662 0.001862855 7 1 -0.001508672 -0.000562560 -0.002330326 8 6 0.000540461 -0.000204835 -0.001652075 9 1 -0.001508661 0.000563475 -0.002329941 10 1 -0.000707795 -0.000075776 0.001862826 11 6 -0.006211278 0.000000126 -0.002919469 12 6 -0.039414392 0.012182404 0.032800853 13 6 -0.039422712 -0.012196772 0.032799637 14 1 -0.000139219 0.000000005 -0.000172159 15 1 0.000751980 0.002775270 -0.000059247 16 1 -0.000546101 0.000000107 -0.000425354 17 6 0.048553737 -0.013049713 -0.026143283 18 1 0.001282681 -0.000685845 -0.000712606 19 6 0.048567939 0.013059311 -0.026146683 20 1 0.001283664 0.000686305 -0.000712890 21 8 -0.005074045 0.001837492 -0.002743538 22 8 -0.005076520 -0.001838958 -0.002744850 23 1 0.000750463 -0.002774983 -0.000059233 ------------------------------------------------------------------- Cartesian Forces: Max 0.048567939 RMS 0.013306983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 60 Step number 1 out of a maximum of 20 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.57713 # 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 -2.056191 -0.671727 -0.705388 2 6 0 -2.056097 0.672109 -0.705194 3 1 0 -2.732355 -1.286372 -1.283691 4 1 0 -2.732184 1.287017 -1.283306 5 6 0 -0.725592 -0.770979 1.457032 6 1 0 0.251823 -1.153397 1.818827 7 1 0 -1.482313 -1.160234 2.158269 8 6 0 -0.725473 0.770537 1.457244 9 1 0 -1.482143 1.159711 2.158581 10 1 0 0.251995 1.152703 1.819160 11 6 0 2.325857 -0.000119 0.370122 12 6 0 0.457810 0.768917 -0.861325 13 6 0 0.457756 -0.768676 -0.861545 14 1 0 2.195699 -0.000259 1.461165 15 1 0 0.463339 -1.306858 -1.815461 16 1 0 3.367309 -0.000124 0.018441 17 6 0 -0.928375 1.311190 0.035905 18 1 0 -0.935282 2.410605 0.012008 19 6 0 -0.928578 -1.311170 0.035544 20 1 0 -0.935564 -2.410571 0.011271 21 8 0 1.671684 -1.160474 -0.186286 22 8 0 1.671796 1.160440 -0.185982 23 1 0 0.463458 1.307349 -1.815106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343836 0.000000 3 H 1.081397 2.151193 0.000000 4 H 2.151194 1.081396 2.573388 0.000000 5 C 2.540945 2.920268 3.435737 3.971298 0.000000 6 H 3.454070 3.876810 4.306811 4.948045 1.110171 7 H 2.961166 3.447627 3.664096 4.404049 1.102669 8 C 2.920259 2.540942 3.971293 3.435732 1.541515 9 H 3.447610 2.961146 4.404042 3.664068 2.189087 10 H 3.876804 3.454073 4.948041 4.306815 2.188005 11 C 4.561812 4.561767 5.474948 5.474881 3.329706 12 C 2.901718 2.520610 3.818344 3.259226 3.024318 13 C 2.520657 2.901683 3.259298 3.818307 2.603098 14 H 4.819065 4.819021 5.785675 5.785606 3.021253 15 H 2.825541 3.390658 3.239701 4.150029 3.522774 16 H 5.512651 5.512611 6.368350 6.368288 4.406313 17 C 2.398633 1.493121 3.426806 2.234867 2.529061 18 H 3.357360 2.189286 4.309982 2.483776 3.500648 19 C 1.493110 2.398622 2.234861 3.426796 1.534158 20 H 2.189288 3.357355 2.483789 4.309980 2.196036 21 O 3.795444 4.186165 4.540453 5.156328 2.932428 22 O 4.186228 3.795423 5.156394 4.540395 3.489606 23 H 3.390700 2.825525 4.150061 3.239653 4.054648 6 7 8 9 10 6 H 0.000000 7 H 1.767059 0.000000 8 C 2.188006 2.189091 0.000000 9 H 2.910763 2.319945 1.102669 0.000000 10 H 2.306100 2.910756 1.110170 1.767057 0.000000 11 C 2.780362 4.364115 3.329619 4.364018 2.780219 12 C 3.304684 4.074757 2.603060 3.610536 2.715631 13 C 2.715661 3.610604 3.024234 4.074684 3.304575 14 H 2.288297 3.919091 3.021157 3.918985 2.288115 15 H 3.643671 4.426917 4.054558 5.065755 4.393697 16 H 3.778581 5.426191 4.406238 5.426103 3.778463 17 C 3.262801 3.304423 1.534171 2.198945 2.144386 18 H 4.168444 4.201972 2.196031 2.543927 2.501548 19 C 2.144374 2.198947 2.529029 3.304387 3.262776 20 H 2.501526 2.543988 3.500631 4.201976 4.168414 21 O 2.456936 3.929967 3.489464 4.563802 3.374629 22 O 3.374823 4.563929 2.932425 3.929925 2.456927 23 H 4.393806 5.065837 3.522783 4.426889 3.643696 11 12 13 14 15 11 C 0.000000 12 C 2.365900 0.000000 13 C 2.365901 1.537593 0.000000 14 H 1.098779 3.000976 3.000983 0.000000 15 H 3.154887 2.284566 1.095274 3.929955 0.000000 16 H 1.099227 3.135378 3.135370 1.858527 3.674750 17 C 3.524381 1.737984 2.655676 3.675745 3.495511 18 H 4.071225 2.323480 3.579313 4.208963 4.372107 19 C 3.524507 2.655787 1.738099 3.675866 2.315960 20 H 4.071354 3.579393 2.323567 4.209109 2.551874 21 O 1.443591 2.377334 1.443296 2.082015 2.033651 22 O 1.443588 1.443310 2.377345 2.082016 3.194233 23 H 3.154873 1.095280 2.284555 3.929943 2.614206 16 17 18 19 20 16 H 0.000000 17 C 4.491408 0.000000 18 H 4.931932 1.099697 0.000000 19 C 4.491523 2.622360 3.721855 0.000000 20 H 4.932040 3.721849 4.821176 1.099691 0.000000 21 O 2.064816 3.594273 4.425856 2.614055 2.898191 22 O 2.064815 2.613972 2.898098 3.594423 4.425986 23 H 3.674742 2.315913 2.551861 3.495613 4.372166 21 22 23 21 O 0.000000 22 O 2.320914 0.000000 23 H 3.194216 2.033644 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9502519 1.1385324 1.0534023 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9406999204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000268 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873680624585E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=2.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002016903 0.001414635 -0.002093705 2 6 0.002017244 -0.001412913 -0.002094736 3 1 -0.001868685 -0.000923384 0.003654184 4 1 -0.001868257 0.000922598 0.003654008 5 6 0.000689935 0.000218810 -0.002254985 6 1 -0.000769280 0.000015460 0.001846016 7 1 -0.001560924 -0.000518059 -0.002441800 8 6 0.000688598 -0.000215386 -0.002253504 9 1 -0.001560857 0.000518966 -0.002441256 10 1 -0.000769366 -0.000015541 0.001845921 11 6 -0.006369855 0.000000019 -0.002866718 12 6 -0.035408915 0.010025738 0.030342306 13 6 -0.035418597 -0.010040212 0.030343237 14 1 -0.000162963 0.000000016 -0.000174309 15 1 0.000345150 0.002575896 0.000151200 16 1 -0.000566558 0.000000080 -0.000432930 17 6 0.044381086 -0.011818354 -0.024094959 18 1 0.001394574 -0.000639912 -0.000750921 19 6 0.044397716 0.011828671 -0.024100359 20 1 0.001395572 0.000640435 -0.000751225 21 8 -0.005672112 0.001710570 -0.002617515 22 8 -0.005674376 -0.001712331 -0.002618914 23 1 0.000343966 -0.002575801 0.000150966 ------------------------------------------------------------------- Cartesian Forces: Max 0.044397716 RMS 0.012145440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 61 Step number 1 out of a maximum of 20 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.83485 # 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 -2.055223 -0.671236 -0.706040 2 6 0 -2.055130 0.671619 -0.705846 3 1 0 -2.740817 -1.290656 -1.266807 4 1 0 -2.740644 1.291297 -1.266423 5 6 0 -0.725308 -0.770892 1.456035 6 1 0 0.248139 -1.153483 1.827408 7 1 0 -1.489777 -1.162537 2.146735 8 6 0 -0.725190 0.770451 1.456247 9 1 0 -1.489606 1.162018 2.147050 10 1 0 0.248310 1.152789 1.827740 11 6 0 2.323330 -0.000119 0.369011 12 6 0 0.444707 0.772455 -0.849916 13 6 0 0.444649 -0.772221 -0.850135 14 1 0 2.194873 -0.000259 1.460351 15 1 0 0.464185 -1.295412 -1.814655 16 1 0 3.364614 -0.000124 0.016401 17 6 0 -0.911767 1.306815 0.026880 18 1 0 -0.928563 2.407802 0.008437 19 6 0 -0.911964 -1.306791 0.026516 20 1 0 -0.928840 -2.407765 0.007698 21 8 0 1.669934 -1.159995 -0.187034 22 8 0 1.670046 1.159960 -0.186730 23 1 0 0.464299 1.295902 -1.814302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342854 0.000000 3 H 1.080823 2.152990 0.000000 4 H 2.152990 1.080823 2.581953 0.000000 5 C 2.540309 2.919416 3.427287 3.965599 0.000000 6 H 3.457802 3.879873 4.304281 4.947885 1.109907 7 H 2.949480 3.438164 3.637827 4.385843 1.102209 8 C 2.919407 2.540306 3.965594 3.427283 1.541343 9 H 3.438148 2.949462 4.385836 3.637802 2.190387 10 H 3.879867 3.457805 4.947880 4.304286 2.187840 11 C 4.558274 4.558230 5.476036 5.475969 3.327147 12 C 2.890431 2.506014 3.818087 3.254095 3.011355 13 C 2.506057 2.890395 3.254164 3.818048 2.585966 14 H 4.817342 4.817298 5.784769 5.784699 3.020158 15 H 2.822418 3.383137 3.251492 4.154823 3.519578 16 H 5.508807 5.508766 6.370901 6.370839 4.403873 17 C 2.399447 1.499213 3.430146 2.240014 2.528659 18 H 3.355640 2.189449 4.311508 2.481026 3.498707 19 C 1.499204 2.399435 2.240011 3.430135 1.538035 20 H 2.189451 3.355634 2.481040 4.311506 2.195099 21 O 3.792763 4.183310 4.542875 5.160147 2.930574 22 O 4.183371 3.792742 5.160213 4.542815 3.487777 23 H 3.383175 2.822397 4.154853 3.251439 4.047457 6 7 8 9 10 6 H 0.000000 7 H 1.767032 0.000000 8 C 2.187841 2.190391 0.000000 9 H 2.912640 2.324556 1.102209 0.000000 10 H 2.306272 2.912634 1.109906 1.767030 0.000000 11 C 2.786322 4.364780 3.327061 4.364684 2.786179 12 C 3.303928 4.057874 2.585933 3.588193 2.711654 13 C 2.711681 3.588256 3.011272 4.057800 3.303820 14 H 2.292254 3.924113 3.020063 3.924007 2.292074 15 H 3.651225 4.419076 4.047370 5.054836 4.394011 16 H 3.784495 5.427213 4.403798 5.427126 3.784377 17 C 3.261955 3.305387 1.538047 2.202268 2.147696 18 H 4.168457 4.199358 2.195093 2.537797 2.503987 19 C 2.147685 2.202272 2.528626 3.305352 3.261928 20 H 2.503966 2.537858 3.498689 4.199362 4.168426 21 O 2.465668 3.928137 3.487637 4.563155 3.380724 22 O 3.380916 4.563281 2.930571 3.928095 2.465659 23 H 4.394117 5.054914 3.519584 4.419047 3.651247 11 12 13 14 15 11 C 0.000000 12 C 2.368940 0.000000 13 C 2.368945 1.544676 0.000000 14 H 1.098874 2.999584 2.999593 0.000000 15 H 3.146840 2.281923 1.097456 3.924075 0.000000 16 H 1.099366 3.142172 3.142167 1.858302 3.666473 17 C 3.505850 1.701274 2.632757 3.662581 3.472187 18 H 4.062377 2.301521 3.568670 4.202698 4.356284 19 C 3.505969 2.632860 1.701376 3.662696 2.298658 20 H 4.062501 3.568744 2.301598 4.202841 2.549279 21 O 1.442714 2.382217 1.446166 2.081928 2.030104 22 O 1.442710 1.446178 2.382232 2.081929 3.183252 23 H 3.146828 1.097462 2.281915 3.924064 2.591314 16 17 18 19 20 16 H 0.000000 17 C 4.471648 0.000000 18 H 4.922352 1.101270 0.000000 19 C 4.471756 2.613606 3.714674 0.000000 20 H 4.922455 3.714669 4.815568 1.101265 0.000000 21 O 2.063644 3.577163 4.418096 2.594870 2.889374 22 O 2.063642 2.594794 2.889285 3.577305 4.418221 23 H 3.666468 2.298614 2.549267 3.472279 4.356337 21 22 23 21 O 0.000000 22 O 2.319955 0.000000 23 H 3.183236 2.030098 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9572661 1.1437509 1.0569306 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3540148161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000318 0.000000 0.000221 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947433739163E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 0.002822117 0.000978931 -0.001240572 2 6 0.002821678 -0.000977443 -0.001241364 3 1 -0.001647735 -0.000841935 0.003559523 4 1 -0.001647445 0.000841108 0.003559296 5 6 0.000725224 0.000206367 -0.002742910 6 1 -0.000818576 -0.000045070 0.001779406 7 1 -0.001572153 -0.000446891 -0.002477363 8 6 0.000723542 -0.000202750 -0.002740951 9 1 -0.001572036 0.000447757 -0.002476646 10 1 -0.000818625 0.000045030 0.001779252 11 6 -0.006400171 -0.000000128 -0.002749024 12 6 -0.030288022 0.007747882 0.026888702 13 6 -0.030298440 -0.007761965 0.026891497 14 1 -0.000187052 0.000000027 -0.000172922 15 1 0.000023850 0.002331229 0.000271381 16 1 -0.000576273 0.000000048 -0.000431540 17 6 0.039002187 -0.010064777 -0.021177085 18 1 0.001445825 -0.000553118 -0.000758447 19 6 0.039020550 0.010075441 -0.021184206 20 1 0.001446826 0.000553690 -0.000758776 21 8 -0.006113120 0.001519227 -0.002423352 22 8 -0.006115128 -0.001521336 -0.002424847 23 1 0.000022978 -0.002331323 0.000270947 ------------------------------------------------------------------- Cartesian Forces: Max 0.039020550 RMS 0.010630413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 62 Step number 1 out of a maximum of 20 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.09256 # 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 -2.053763 -0.670848 -0.706394 2 6 0 -2.053670 0.671231 -0.706201 3 1 0 -2.749377 -1.295129 -1.247995 4 1 0 -2.749203 1.295766 -1.247612 5 6 0 -0.724994 -0.770802 1.454683 6 1 0 0.243651 -1.153913 1.836870 7 1 0 -1.498404 -1.164753 2.133420 8 6 0 -0.724877 0.770363 1.454897 9 1 0 -1.498232 1.164238 2.133739 10 1 0 0.243822 1.153219 1.837201 11 6 0 2.320417 -0.000119 0.367792 12 6 0 0.432092 0.775497 -0.838494 13 6 0 0.432029 -0.775269 -0.838711 14 1 0 2.193780 -0.000259 1.459425 15 1 0 0.463665 -1.283579 -1.813283 16 1 0 3.361471 -0.000124 0.014071 17 6 0 -0.895229 1.302658 0.017931 18 1 0 -0.920667 2.405123 0.004346 19 6 0 -0.895417 -1.302629 0.017564 20 1 0 -0.920939 -2.405082 0.003605 21 8 0 1.667786 -1.159518 -0.187821 22 8 0 1.667897 1.159483 -0.187518 23 1 0 0.463775 1.284069 -1.812932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342079 0.000000 3 H 1.080249 2.155023 0.000000 4 H 2.155023 1.080248 2.590896 0.000000 5 C 2.538872 2.917920 3.417238 3.958602 0.000000 6 H 3.461164 3.882788 4.300529 4.946932 1.109556 7 H 2.935457 3.426748 3.607756 4.364634 1.101836 8 C 2.917911 2.538870 3.958596 3.417236 1.541165 9 H 3.426735 2.935443 4.364628 3.607737 2.191665 10 H 3.882781 3.461166 4.946926 4.300533 2.187871 11 C 4.553812 4.553769 5.476370 5.476303 3.324126 12 C 2.879034 2.491462 3.817974 3.249414 2.998091 13 C 2.491500 2.878997 3.249478 3.817934 2.568732 14 H 4.814778 4.814735 5.782873 5.782804 3.018776 15 H 2.817462 3.374003 3.262411 4.158789 3.515033 16 H 5.503971 5.503931 6.372778 6.372716 4.400966 17 C 2.400327 1.505009 3.433501 2.244742 2.528334 18 H 3.354199 2.189738 4.313282 2.478228 3.496893 19 C 1.505001 2.400314 2.244741 3.433490 1.541816 20 H 2.189740 3.354193 2.478242 4.313279 2.194287 21 O 3.789148 4.179665 4.544633 5.163465 2.928194 22 O 4.179724 3.789127 5.163530 4.544573 3.485506 23 H 3.374037 2.817438 4.158818 3.262354 4.038933 6 7 8 9 10 6 H 0.000000 7 H 1.767148 0.000000 8 C 2.187873 2.191669 0.000000 9 H 2.914810 2.328992 1.101836 0.000000 10 H 2.307132 2.914805 1.109555 1.767147 0.000000 11 C 2.793275 4.365456 3.324042 4.365361 2.793134 12 C 3.303893 4.040254 2.568705 3.565311 2.708775 13 C 2.708799 3.565366 2.998008 4.040181 3.303785 14 H 2.297039 3.929700 3.018682 3.929594 2.296860 15 H 3.659076 4.409116 4.038851 5.041809 4.394582 16 H 3.791388 5.428294 4.400893 5.428208 3.791271 17 C 3.261951 3.305636 1.541826 2.204408 2.151630 18 H 4.168994 4.196516 2.194281 2.531341 2.506522 19 C 2.151619 2.204416 2.528301 3.305604 3.261921 20 H 2.506502 2.531401 3.496876 4.196521 4.168962 21 O 2.475392 3.925932 3.485369 4.562144 3.387793 22 O 3.387982 4.562267 2.928191 3.925892 2.475382 23 H 4.394687 5.041882 3.515039 4.409087 3.659095 11 12 13 14 15 11 C 0.000000 12 C 2.371177 0.000000 13 C 2.371185 1.550767 0.000000 14 H 1.098954 2.997629 2.997640 0.000000 15 H 3.138772 2.278379 1.099623 3.918014 0.000000 16 H 1.099505 3.147970 3.147970 1.858104 3.658382 17 C 3.487121 1.665276 2.610217 3.649312 3.447980 18 H 4.052395 2.279477 3.557447 4.195581 4.338972 19 C 3.487231 2.610311 1.665362 3.649421 2.280235 20 H 4.052513 3.557514 2.279541 4.195719 2.544795 21 O 1.441818 2.386337 1.448586 2.081820 2.026678 22 O 1.441815 1.448596 2.386355 2.081821 3.172041 23 H 3.138761 1.099627 2.278374 3.918003 2.567649 16 17 18 19 20 16 H 0.000000 17 C 4.451601 0.000000 18 H 4.911416 1.102842 0.000000 19 C 4.451699 2.605287 3.707861 0.000000 20 H 4.911513 3.707857 4.810205 1.102837 0.000000 21 O 2.062407 3.560013 4.409499 2.575398 2.879161 22 O 2.062406 2.575330 2.879079 3.560145 4.409617 23 H 3.658378 2.280198 2.544788 3.448062 4.339018 21 22 23 21 O 0.000000 22 O 2.319002 0.000000 23 H 3.172026 2.026673 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9646726 1.1493522 1.0606587 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8027992877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000378 0.000000 0.000240 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101086758685 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 0.003447219 0.000624391 -0.000358188 2 6 0.003445864 -0.000623129 -0.000358690 3 1 -0.001391347 -0.000726988 0.003365942 4 1 -0.001391230 0.000726130 0.003365675 5 6 0.000613967 0.000164305 -0.003067792 6 1 -0.000851142 -0.000101604 0.001655991 7 1 -0.001532045 -0.000345932 -0.002414816 8 6 0.000611921 -0.000160520 -0.003065333 9 1 -0.001531892 0.000346719 -0.002413928 10 1 -0.000851153 0.000101613 0.001655792 11 6 -0.006256081 -0.000000320 -0.002550533 12 6 -0.024040485 0.005366166 0.022349117 13 6 -0.024050528 -0.005379112 0.022353146 14 1 -0.000210850 0.000000036 -0.000166709 15 1 -0.000197101 0.002036638 0.000299615 16 1 -0.000570426 0.000000013 -0.000417330 17 6 0.032360780 -0.007776158 -0.017387014 18 1 0.001424707 -0.000424680 -0.000728298 19 6 0.032379626 0.007786573 -0.017395220 20 1 0.001425692 0.000425275 -0.000728652 21 8 -0.006318036 0.001247088 -0.002145115 22 8 -0.006319758 -0.001249597 -0.002146706 23 1 -0.000197704 -0.002036906 0.000299047 ------------------------------------------------------------------- Cartesian Forces: Max 0.032379626 RMS 0.008750059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 63 Step number 1 out of a maximum of 20 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.35026 # 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 -2.051645 -0.670550 -0.706308 2 6 0 -2.051553 0.670934 -0.706115 3 1 0 -2.758232 -1.299829 -1.226376 4 1 0 -2.758058 1.300460 -1.225995 5 6 0 -0.724721 -0.770723 1.452872 6 1 0 0.237957 -1.154820 1.847602 7 1 0 -1.508709 -1.166728 2.117741 8 6 0 -0.724604 0.770287 1.453087 9 1 0 -1.508537 1.166218 2.118067 10 1 0 0.238128 1.154126 1.847931 11 6 0 2.316939 -0.000119 0.366420 12 6 0 0.420259 0.777916 -0.827200 13 6 0 0.420190 -0.777694 -0.827415 14 1 0 2.192259 -0.000259 1.458339 15 1 0 0.461884 -1.271062 -1.811669 16 1 0 3.357672 -0.000124 0.011330 17 6 0 -0.878789 1.298936 0.009188 18 1 0 -0.911270 2.402781 -0.000387 19 6 0 -0.878966 -1.298901 0.008817 20 1 0 -0.911534 -2.402737 -0.001130 21 8 0 1.665093 -1.159066 -0.188657 22 8 0 1.665203 1.159029 -0.188355 23 1 0 0.461991 1.271550 -1.811323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341484 0.000000 3 H 1.079689 2.157307 0.000000 4 H 2.157307 1.079688 2.600288 0.000000 5 C 2.536300 2.915490 3.404921 3.949758 0.000000 6 H 3.463993 3.885447 4.295057 4.944846 1.109095 7 H 2.918257 3.412600 3.572414 4.339177 1.101594 8 C 2.915481 2.536299 3.949752 3.404922 1.541010 9 H 3.412591 2.918248 4.339173 3.572404 2.192851 10 H 3.885439 3.463995 4.944839 4.295063 2.188195 11 C 4.548049 4.548007 5.475729 5.475663 3.320528 12 C 2.867573 2.477087 3.818267 3.245579 2.984625 13 C 2.477119 2.867534 3.245637 3.818226 2.551584 14 H 4.810999 4.810957 5.779614 5.779546 3.017022 15 H 2.810742 3.363178 3.273002 4.162183 3.509359 16 H 5.497743 5.497705 6.373808 6.373746 4.397476 17 C 2.401333 1.510437 3.436932 2.248851 2.528131 18 H 3.353229 2.190341 4.315511 2.475450 3.495410 19 C 1.510432 2.401320 2.248853 3.436920 1.545334 20 H 2.190342 3.353222 2.475465 4.315508 2.193739 21 O 3.784276 4.174939 4.545599 5.166197 2.925173 22 O 4.174996 3.784255 5.166260 4.545540 3.482715 23 H 3.363209 2.810716 4.162209 3.272943 4.029160 6 7 8 9 10 6 H 0.000000 7 H 1.767473 0.000000 8 C 2.188196 2.192855 0.000000 9 H 2.917295 2.332946 1.101594 0.000000 10 H 2.308946 2.917293 1.109093 1.767471 0.000000 11 C 2.801679 4.366199 3.320446 4.366106 2.801539 12 C 3.305037 4.021845 2.551564 3.541981 2.707588 13 C 2.707610 3.542026 2.984542 4.021772 3.304929 14 H 2.303006 3.936068 3.016929 3.935962 2.302828 15 H 3.667959 4.397089 4.029081 5.026502 4.395940 16 H 3.799716 5.429512 4.397406 5.429427 3.799599 17 C 3.263097 3.304889 1.545343 2.204895 2.156258 18 H 4.170409 4.193423 2.193734 2.524611 2.509290 19 C 2.156248 2.204905 2.528099 3.304861 3.263064 20 H 2.509270 2.524669 3.495393 4.193429 4.170375 21 O 2.486581 3.923334 3.482582 4.560684 3.396289 22 O 3.396476 4.560805 2.925172 3.923296 2.486570 23 H 4.396043 5.026569 3.509365 4.397064 3.667975 11 12 13 14 15 11 C 0.000000 12 C 2.372228 0.000000 13 C 2.372240 1.555610 0.000000 14 H 1.099014 2.994867 2.994880 0.000000 15 H 3.130591 2.273593 1.101774 3.911789 0.000000 16 H 1.099642 3.152281 3.152286 1.857962 3.650232 17 C 3.468118 1.630501 2.588368 3.635833 3.423130 18 H 4.041017 2.257604 3.545728 4.187407 4.320119 19 C 3.468217 2.588451 1.630567 3.635934 2.261156 20 H 4.041127 3.545788 2.257654 4.187540 2.538704 21 O 1.440893 2.389403 1.450254 2.081666 2.023468 22 O 1.440889 1.450261 2.389425 2.081667 3.160454 23 H 3.130581 1.101777 2.273592 3.911779 2.542612 16 17 18 19 20 16 H 0.000000 17 C 4.431158 0.000000 18 H 4.898771 1.104365 0.000000 19 C 4.431245 2.597837 3.701835 0.000000 20 H 4.898860 3.701832 4.805518 1.104361 0.000000 21 O 2.061059 3.542915 4.399982 2.555540 2.867210 22 O 2.061058 2.555483 2.867135 3.543035 4.400092 23 H 3.650231 2.261128 2.538704 3.423199 4.320156 21 22 23 21 O 0.000000 22 O 2.318095 0.000000 23 H 3.160441 2.023463 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9724632 1.1554553 1.0646392 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2915814726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000457 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106176285312 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-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 0.003814065 0.000324849 0.000571048 2 6 0.003811733 -0.000323828 0.000570910 3 1 -0.001094863 -0.000565224 0.003037380 4 1 -0.001094956 0.000564363 0.003037094 5 6 0.000307581 0.000083233 -0.003159205 6 1 -0.000859621 -0.000147367 0.001462542 7 1 -0.001422181 -0.000211197 -0.002219771 8 6 0.000305209 -0.000079338 -0.003156311 9 1 -0.001422019 0.000211870 -0.002218749 10 1 -0.000859596 0.000147436 0.001462325 11 6 -0.005854836 -0.000000555 -0.002240004 12 6 -0.016776749 0.002966502 0.016664561 13 6 -0.016784741 -0.002977258 0.016668742 14 1 -0.000232787 0.000000039 -0.000153168 15 1 -0.000303882 0.001677514 0.000238694 16 1 -0.000540429 -0.000000022 -0.000382982 17 6 0.024493686 -0.004994129 -0.012798225 18 1 0.001314699 -0.000257910 -0.000651313 19 6 0.024511068 0.005003405 -0.012806427 20 1 0.001315621 0.000258474 -0.000651672 21 8 -0.006160636 0.000868754 -0.001755942 22 8 -0.006162078 -0.000871705 -0.001757626 23 1 -0.000304288 -0.001677905 0.000238097 ------------------------------------------------------------------- Cartesian Forces: Max 0.024511068 RMS 0.006527599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 64 Step number 1 out of a maximum of 20 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.60793 # 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 -2.048528 -0.670351 -0.705398 2 6 0 -2.048438 0.670736 -0.705205 3 1 0 -2.767724 -1.304693 -1.200377 4 1 0 -2.767551 1.305317 -1.199998 5 6 0 -0.724691 -0.770693 1.450391 6 1 0 0.230213 -1.156463 1.860347 7 1 0 -1.521721 -1.168074 2.098697 8 6 0 -0.724577 0.770260 1.450609 9 1 0 -1.521547 1.167570 2.099033 10 1 0 0.230384 1.155770 1.860675 11 6 0 2.312561 -0.000120 0.364820 12 6 0 0.409851 0.779448 -0.816460 13 6 0 0.409777 -0.779234 -0.816672 14 1 0 2.189947 -0.000258 1.457007 15 1 0 0.458990 -1.257463 -1.810379 16 1 0 3.352837 -0.000124 0.007986 17 6 0 -0.862558 1.296116 0.000904 18 1 0 -0.899738 2.401219 -0.005976 19 6 0 -0.862722 -1.296074 0.000526 20 1 0 -0.899994 -2.401169 -0.006723 21 8 0 1.661591 -1.158706 -0.189543 22 8 0 1.661700 1.158668 -0.189242 23 1 0 0.459093 1.257947 -1.810037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341087 0.000000 3 H 1.079184 2.159835 0.000000 4 H 2.159835 1.079184 2.610010 0.000000 5 C 2.531805 2.911463 3.389057 3.937976 0.000000 6 H 3.465835 3.887540 4.286914 4.940918 1.108479 7 H 2.896239 3.394189 3.529175 4.307104 1.101576 8 C 2.911455 2.531807 3.937970 3.389063 1.540953 9 H 3.394185 2.896240 4.307105 3.529179 2.193759 10 H 3.887530 3.465837 4.940908 4.286922 2.189009 11 C 4.540228 4.540188 5.473668 5.473606 3.316195 12 C 2.856200 2.463205 3.819426 3.243381 2.971319 13 C 2.463230 2.856162 3.243432 3.819386 2.535087 14 H 4.805172 4.805132 5.774230 5.774165 3.014752 15 H 2.802378 3.350605 3.284206 4.165449 3.502951 16 H 5.489341 5.489305 6.373641 6.373582 4.393239 17 C 2.402578 1.515256 3.440486 2.251944 2.528185 18 H 3.353126 2.191576 4.318536 2.472937 3.494663 19 C 1.515253 2.402565 2.251949 3.440475 1.548285 20 H 2.191577 3.353118 2.472951 4.318532 2.193710 21 O 3.777509 4.168582 4.545539 5.168145 2.921349 22 O 4.168635 3.777488 5.168204 4.545481 3.479324 23 H 3.350630 2.802353 4.165471 3.284147 4.018347 6 7 8 9 10 6 H 0.000000 7 H 1.768112 0.000000 8 C 2.189011 2.193763 0.000000 9 H 2.920062 2.335644 1.101576 0.000000 10 H 2.312232 2.920065 1.108478 1.768111 0.000000 11 C 2.812455 4.367169 3.316116 4.367078 2.812316 12 C 3.308371 4.002743 2.535076 3.518669 2.709405 13 C 2.709424 3.518701 2.971238 4.002673 3.308264 14 H 2.310854 3.943607 3.014662 3.943501 2.310678 15 H 3.679235 4.383158 4.018274 5.008673 4.399157 16 H 3.810399 5.431068 4.393171 5.430985 3.810283 17 C 3.266010 3.302645 1.548292 2.202938 2.161705 18 H 4.173374 4.190032 2.193706 2.517855 2.512510 19 C 2.161698 2.202949 2.528154 3.302624 3.265972 20 H 2.512491 2.517908 3.494646 4.190040 4.173337 21 O 2.500180 3.920409 3.479196 4.558673 3.407131 22 O 3.407316 4.558790 2.921350 3.920375 2.500167 23 H 4.399259 5.008732 3.502959 4.383141 3.679249 11 12 13 14 15 11 C 0.000000 12 C 2.371383 0.000000 13 C 2.371398 1.558683 0.000000 14 H 1.099048 2.990875 2.990890 0.000000 15 H 3.122199 2.267001 1.103892 3.905456 0.000000 16 H 1.099775 3.154142 3.154152 1.857949 3.641662 17 C 3.448773 1.598140 2.567945 3.621961 3.398234 18 H 4.027751 2.236525 3.533743 4.177746 4.299763 19 C 3.448859 2.568015 1.598183 3.622052 2.242273 20 H 4.027852 3.533793 2.236558 4.177871 2.531418 21 O 1.439931 2.390883 1.450630 2.081415 2.020671 22 O 1.439928 1.450633 2.390908 2.081415 3.148378 23 H 3.122191 1.103893 2.267005 3.905446 2.515409 16 17 18 19 20 16 H 0.000000 17 C 4.410197 0.000000 18 H 4.883752 1.105750 0.000000 19 C 4.410270 2.592190 3.697484 0.000000 20 H 4.883831 3.697482 4.802388 1.105747 0.000000 21 O 2.059525 3.526151 4.389438 2.535183 2.852868 22 O 2.059525 2.535138 2.852803 3.526255 4.389536 23 H 3.641662 2.242258 2.531428 3.398287 4.299789 21 22 23 21 O 0.000000 22 O 2.317374 0.000000 23 H 3.148366 2.020668 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805429 1.1622629 1.0689443 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8247465652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000578 0.000000 0.000296 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109828460409 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.24D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-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=3.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003768041 0.000064041 0.001550398 2 6 0.003764857 -0.000063323 0.001550709 3 1 -0.000747560 -0.000336288 0.002513539 4 1 -0.000747879 0.000335489 0.002513285 5 6 -0.000258129 -0.000045516 -0.002900059 6 1 -0.000830003 -0.000168386 0.001174872 7 1 -0.001207501 -0.000042952 -0.001840026 8 6 -0.000260662 0.000049383 -0.002896975 9 1 -0.001207389 0.000043483 -0.001838981 10 1 -0.000829954 0.000168528 0.001174684 11 6 -0.005044997 -0.000000800 -0.001758899 12 6 -0.008986566 0.000818475 0.009945138 13 6 -0.008990506 -0.000825743 0.009947964 14 1 -0.000248010 0.000000028 -0.000127345 15 1 -0.000282534 0.001225948 0.000102890 16 1 -0.000470136 -0.000000051 -0.000313797 17 6 0.015752203 -0.001935155 -0.007716167 18 1 0.001091541 -0.000068885 -0.000515282 19 6 0.015765549 0.001942129 -0.007722841 20 1 0.001092317 0.000069339 -0.000515602 21 8 -0.005419305 0.000354400 -0.001214093 22 8 -0.005420524 -0.000357791 -0.001215829 23 1 -0.000282853 -0.001226353 0.000102417 ------------------------------------------------------------------- Cartesian Forces: Max 0.015765549 RMS 0.004098769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 65 Step number 1 out of a maximum of 20 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25752 NET REACTION COORDINATE UP TO THIS POINT = 3.86545 # 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 -2.043736 -0.670305 -0.702479 2 6 0 -2.043651 0.670690 -0.702285 3 1 0 -2.778272 -1.309061 -1.167599 4 1 0 -2.778105 1.309673 -1.167222 5 6 0 -0.725632 -0.770826 1.446877 6 1 0 0.218557 -1.159308 1.876364 7 1 0 -1.539434 -1.167695 2.075018 8 6 0 -0.725521 0.770398 1.447099 9 1 0 -1.539258 1.167197 2.075369 10 1 0 0.218728 1.158617 1.876689 11 6 0 2.306693 -0.000121 0.362955 12 6 0 0.402482 0.779674 -0.807872 13 6 0 0.402407 -0.779467 -0.808082 14 1 0 2.185928 -0.000258 1.455340 15 1 0 0.455597 -1.242856 -1.810734 16 1 0 3.346348 -0.000125 0.003957 17 6 0 -0.847005 1.295344 -0.006315 18 1 0 -0.885024 2.401469 -0.012635 19 6 0 -0.847155 -1.295295 -0.006700 20 1 0 -0.885270 -2.401413 -0.013386 21 8 0 1.656895 -1.158698 -0.190385 22 8 0 1.657003 1.158656 -0.190085 23 1 0 0.455695 1.243334 -1.810398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340995 0.000000 3 H 1.078836 2.162313 0.000000 4 H 2.162313 1.078837 2.618733 0.000000 5 C 2.523338 2.904142 3.367270 3.921050 0.000000 6 H 3.465187 3.887918 4.274239 4.933484 1.107642 7 H 2.866393 3.368577 3.474085 4.264244 1.101971 8 C 2.904135 2.523342 3.921042 3.367283 1.541224 9 H 3.368583 2.866407 4.264252 3.474109 2.193838 10 H 3.887905 3.465190 4.933470 4.274251 2.190732 11 C 4.528854 4.528820 5.469258 5.469202 3.311173 12 C 2.845616 2.450835 3.822226 3.244406 2.959829 13 C 2.450853 2.845584 3.244447 3.822191 2.521386 14 H 4.795331 4.795295 5.765071 5.765013 3.011815 15 H 2.793333 3.337148 3.297865 4.169693 3.497163 16 H 5.477334 5.477304 6.371563 6.371511 4.388282 17 C 2.404285 1.518726 3.444023 2.253233 2.528944 18 H 3.354742 2.193998 4.322772 2.471608 3.495574 19 C 1.518725 2.404275 2.253239 3.444015 1.550072 20 H 2.193998 3.354735 2.471618 4.322768 2.194691 21 O 3.767683 4.159657 4.544036 5.168781 2.916763 22 O 4.159701 3.767665 5.168832 4.543984 3.475557 23 H 3.337163 2.793307 4.169706 3.297808 4.007769 6 7 8 9 10 6 H 0.000000 7 H 1.769199 0.000000 8 C 2.190734 2.193841 0.000000 9 H 2.922694 2.334892 1.101972 0.000000 10 H 2.317925 2.922703 1.107641 1.769198 0.000000 11 C 2.827443 4.368877 3.311101 4.368791 2.827307 12 C 3.316414 3.984262 2.521383 3.497658 2.717395 13 C 2.717413 3.497676 2.959754 3.984201 3.316309 14 H 2.321897 3.952877 3.011729 3.952771 2.321724 15 H 3.695655 4.368624 4.007706 4.988948 4.406844 16 H 3.825270 5.433542 4.388220 5.433464 3.825156 17 C 3.271883 3.298176 1.550077 2.197508 2.167991 18 H 4.179155 4.186344 2.194689 2.512212 2.516445 19 C 2.167987 2.197518 2.528916 3.298164 3.271842 20 H 2.516430 2.512255 3.495557 4.186356 4.179117 21 O 2.517989 3.917736 3.475438 4.556185 3.422144 22 O 3.422323 4.556294 2.916768 3.917708 2.517974 23 H 4.406942 4.988994 3.497174 4.368617 3.695665 11 12 13 14 15 11 C 0.000000 12 C 2.367474 0.000000 13 C 2.367491 1.559141 0.000000 14 H 1.099040 2.985147 2.985162 0.000000 15 H 3.113819 2.258136 1.105834 3.899402 0.000000 16 H 1.099892 3.151745 3.151756 1.858248 3.632344 17 C 3.429344 1.571505 2.551216 3.607451 3.375672 18 H 4.011952 2.218174 3.522580 4.165812 4.279197 19 C 3.429413 2.551268 1.571527 3.607530 2.225860 20 H 4.012040 3.522617 2.218189 4.165928 2.524013 21 O 1.439001 2.390006 1.448829 2.080929 2.018844 22 O 1.438998 1.448831 2.390032 2.080929 3.136422 23 H 3.113814 1.105834 2.258141 3.899394 2.486190 16 17 18 19 20 16 H 0.000000 17 C 4.388912 0.000000 18 H 4.865433 1.106796 0.000000 19 C 4.388968 2.590640 3.696963 0.000000 20 H 4.865498 3.696962 4.802883 1.106795 0.000000 21 O 2.057744 3.510801 4.378098 2.514491 2.835185 22 O 2.057744 2.514460 2.835132 3.510885 4.378181 23 H 3.632347 2.225859 2.524035 3.375705 4.279208 21 22 23 21 O 0.000000 22 O 2.317355 0.000000 23 H 3.136413 2.018843 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882533 1.1699783 1.0735424 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3851818918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000776 0.000000 0.000347 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112011791308 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 0.002996458 -0.000140880 0.002442973 2 6 0.002993008 0.000141137 0.002443808 3 1 -0.000342904 -0.000036363 0.001720942 4 1 -0.000343387 0.000035744 0.001720824 5 6 -0.001074478 -0.000198564 -0.002109192 6 1 -0.000732654 -0.000132012 0.000761344 7 1 -0.000830949 0.000122439 -0.001229661 8 6 -0.001076763 0.000202075 -0.002106539 9 1 -0.000830991 -0.000122056 -0.001228845 10 1 -0.000732610 0.000132241 0.000761263 11 6 -0.003592837 -0.000000948 -0.001021403 12 6 -0.002264925 -0.000402387 0.003050659 13 6 -0.002264049 0.000399473 0.003050898 14 1 -0.000240620 -0.000000004 -0.000080371 15 1 -0.000133048 0.000657388 -0.000056374 16 1 -0.000332245 -0.000000055 -0.000182678 17 6 0.007476062 0.000628542 -0.003123100 18 1 0.000734109 0.000085130 -0.000314188 19 6 0.007483357 -0.000624800 -0.003126945 20 1 0.000734618 -0.000084867 -0.000314387 21 8 -0.003745332 -0.000253870 -0.000500423 22 8 -0.003746426 0.000250246 -0.000502054 23 1 -0.000133392 -0.000657608 -0.000056550 ------------------------------------------------------------------- Cartesian Forces: Max 0.007483357 RMS 0.001943065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 66 Step number 1 out of a maximum of 20 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25678 NET REACTION COORDINATE UP TO THIS POINT = 4.12223 # 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 -2.037244 -0.670490 -0.694706 2 6 0 -2.037168 0.670875 -0.694509 3 1 0 -2.788755 -1.310285 -1.129949 4 1 0 -2.788603 1.310882 -1.129570 5 6 0 -0.729688 -0.771323 1.442437 6 1 0 0.201029 -1.163020 1.895133 7 1 0 -1.562668 -1.164132 2.049064 8 6 0 -0.729582 0.770904 1.442664 9 1 0 -1.562494 1.163643 2.049431 10 1 0 0.201198 1.162337 1.895458 11 6 0 2.299414 -0.000124 0.361490 12 6 0 0.400982 0.778908 -0.806345 13 6 0 0.400911 -0.778705 -0.806556 14 1 0 2.178592 -0.000259 1.453836 15 1 0 0.454577 -1.231587 -1.815212 16 1 0 3.338702 -0.000127 0.001250 17 6 0 -0.833726 1.298252 -0.011437 18 1 0 -0.867636 2.404882 -0.019505 19 6 0 -0.833862 -1.298196 -0.011830 20 1 0 -0.867870 -2.404820 -0.020260 21 8 0 1.651630 -1.159668 -0.190709 22 8 0 1.651736 1.159619 -0.190413 23 1 0 0.454663 1.232064 -1.814876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341364 0.000000 3 H 1.078676 2.163211 0.000000 4 H 2.163211 1.078677 2.621167 0.000000 5 C 2.507439 2.890671 3.338773 3.897426 0.000000 6 H 3.458283 3.883161 4.255775 4.920053 1.106614 7 H 2.827929 3.334606 3.410393 4.210977 1.102793 8 C 2.890666 2.507448 3.897419 3.338793 1.542226 9 H 3.334625 2.827958 4.210997 3.410436 2.192282 10 H 3.883146 3.458286 4.920037 4.255793 2.193358 11 C 4.513485 4.513460 5.461719 5.461677 3.307363 12 C 2.838690 2.443103 3.826730 3.249757 2.956120 13 C 2.443117 2.838673 3.249789 3.826711 2.517196 14 H 4.778987 4.778958 5.750360 5.750314 3.008780 15 H 2.789181 3.329283 3.315868 4.177615 3.496655 16 H 5.462100 5.462079 6.367249 6.367211 4.384468 17 C 2.406503 1.519363 3.446400 2.252094 2.531346 18 H 3.358838 2.197776 4.327384 2.473701 3.499226 19 C 1.519363 2.406499 2.252098 3.446396 1.550271 20 H 2.197776 3.358835 2.473706 4.327382 2.197018 21 O 3.755144 4.148727 4.541132 5.167277 2.913529 22 O 4.148757 3.755130 5.167312 4.541092 3.473602 23 H 3.329278 2.789153 4.177610 3.315815 4.003290 6 7 8 9 10 6 H 0.000000 7 H 1.770402 0.000000 8 C 2.193359 2.192285 0.000000 9 H 2.923556 2.327775 1.102793 0.000000 10 H 2.325358 2.923572 1.106613 1.770400 0.000000 11 C 2.847387 4.372471 3.307301 4.372394 2.847259 12 C 3.333024 3.972994 2.517197 3.486934 2.736177 13 C 2.736198 3.486942 2.956061 3.972951 3.332928 14 H 2.336132 3.963069 3.008703 3.962969 2.335968 15 H 3.719630 4.359639 4.003243 4.974049 4.423137 16 H 3.845011 5.438003 4.384415 5.437934 3.844903 17 C 3.280790 3.292469 1.550275 2.190069 2.173887 18 H 4.187817 4.183289 2.197017 2.510777 2.520596 19 C 2.173886 2.190073 2.531324 3.292470 3.280750 20 H 2.520584 2.510808 3.499213 4.183307 4.187779 21 O 2.540668 3.917693 3.473498 4.554843 3.442028 22 O 3.442195 4.554939 2.913540 3.917677 2.540654 23 H 4.423226 4.974074 3.496666 4.359641 3.719634 11 12 13 14 15 11 C 0.000000 12 C 2.361096 0.000000 13 C 2.361109 1.557613 0.000000 14 H 1.099008 2.979164 2.979178 0.000000 15 H 3.107726 2.250061 1.106963 3.895519 0.000000 16 H 1.099951 3.144727 3.144734 1.858995 3.624115 17 C 3.411952 1.557593 2.543676 3.592661 3.363541 18 H 3.994924 2.207328 3.516232 4.151498 4.265761 19 C 3.412005 2.543708 1.557602 3.592728 2.217362 20 H 3.994995 3.516254 2.207333 4.151602 2.519364 21 O 1.438433 2.387720 1.445233 2.080011 2.019187 22 O 1.438432 1.445234 2.387739 2.080011 3.129062 23 H 3.107726 1.106963 2.250064 3.895514 2.463652 16 17 18 19 20 16 H 0.000000 17 C 4.369794 0.000000 18 H 4.845387 1.107179 0.000000 19 C 4.369833 2.596448 3.703240 0.000000 20 H 4.845437 3.703240 4.809703 1.107179 0.000000 21 O 2.056112 3.500071 4.368298 2.495768 2.815553 22 O 2.056112 2.495751 2.815515 3.500135 4.368363 23 H 3.624126 2.217367 2.519391 3.363553 4.265755 21 22 23 21 O 0.000000 22 O 2.319287 0.000000 23 H 3.129062 2.019186 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929227 1.1775287 1.0774557 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8274029782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000968 0.000000 0.000391 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113068638704 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-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 0.001362648 -0.000176130 0.002473313 2 6 0.001360176 0.000175867 0.002474533 3 1 -0.000022762 0.000149848 0.000823592 4 1 -0.000023141 -0.000150224 0.000823731 5 6 -0.001483885 -0.000222101 -0.000930780 6 1 -0.000520916 -0.000021421 0.000307558 7 1 -0.000351270 0.000135766 -0.000573827 8 6 -0.001485486 0.000224693 -0.000929335 9 1 -0.000351482 -0.000135533 -0.000573493 10 1 -0.000520949 0.000021697 0.000307616 11 6 -0.001699829 -0.000000805 -0.000134228 12 6 0.000425672 -0.000184418 -0.000919985 13 6 0.000427794 0.000184223 -0.000921145 14 1 -0.000184587 -0.000000034 -0.000015250 15 1 0.000032086 0.000140295 -0.000115405 16 1 -0.000139440 -0.000000032 -0.000000026 17 6 0.002624847 0.001061731 -0.000901180 18 1 0.000341015 0.000083307 -0.000120336 19 6 0.002627698 -0.001060354 -0.000902810 20 1 0.000341234 -0.000083209 -0.000120368 21 8 -0.001395199 -0.000465844 0.000032121 22 8 -0.001396003 0.000462918 0.000031036 23 1 0.000031781 -0.000140240 -0.000115334 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627698 RMS 0.000874431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 67 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25473 NET REACTION COORDINATE UP TO THIS POINT = 4.37696 # 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 -2.033010 -0.670731 -0.681993 2 6 0 -2.032945 0.671113 -0.681789 3 1 0 -2.797813 -1.308535 -1.095988 4 1 0 -2.797684 1.309118 -1.095593 5 6 0 -0.737333 -0.771921 1.438452 6 1 0 0.181583 -1.164984 1.911253 7 1 0 -1.585393 -1.160894 2.027450 8 6 0 -0.737236 0.771515 1.438685 9 1 0 -1.585231 1.160414 2.027826 10 1 0 0.181741 1.164318 1.911584 11 6 0 2.292854 -0.000128 0.363015 12 6 0 0.404059 0.778691 -0.812958 13 6 0 0.403997 -0.778487 -0.813175 14 1 0 2.166441 -0.000262 1.454758 15 1 0 0.458638 -1.229203 -1.822804 16 1 0 3.333638 -0.000129 0.007102 17 6 0 -0.823289 1.301825 -0.015603 18 1 0 -0.851697 2.408566 -0.025463 19 6 0 -0.823413 -1.301764 -0.016003 20 1 0 -0.851921 -2.408499 -0.026217 21 8 0 1.649023 -1.160887 -0.190896 22 8 0 1.649127 1.160827 -0.190602 23 1 0 0.458709 1.229686 -1.822461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341844 0.000000 3 H 1.078476 2.162312 0.000000 4 H 2.162312 1.078476 2.617653 0.000000 5 C 2.487027 2.873391 3.310124 3.872616 0.000000 6 H 3.445814 3.872887 4.235671 4.902891 1.105643 7 H 2.789570 3.300989 3.353748 4.162212 1.103369 8 C 2.873392 2.487036 3.872616 3.310140 1.543436 9 H 3.301018 2.789601 4.162245 3.353789 2.190939 10 H 3.872876 3.445818 4.902880 4.235688 2.194897 11 C 4.500539 4.500524 5.454861 5.454836 3.306700 12 C 2.838535 2.442901 3.832572 3.257667 2.962435 13 C 2.442913 2.838536 3.257687 3.832573 2.524382 14 H 4.759267 4.759245 5.732513 5.732478 3.004601 15 H 2.796720 3.334831 3.337518 4.192319 3.503604 16 H 5.452106 5.452095 6.365801 6.365781 4.383746 17 C 2.408003 1.518179 3.446732 2.250482 2.534184 18 H 3.362826 2.201103 4.330154 2.478070 3.503088 19 C 1.518180 2.408003 2.250482 3.446733 1.550349 20 H 2.201102 3.362826 2.478070 4.330154 2.199266 21 O 3.746838 4.141749 4.540413 5.166489 2.915607 22 O 4.141763 3.746830 5.166503 4.540389 3.476281 23 H 3.334803 2.796690 4.192287 3.337476 4.008803 6 7 8 9 10 6 H 0.000000 7 H 1.770797 0.000000 8 C 2.194898 2.190940 0.000000 9 H 2.922789 2.321309 1.103369 0.000000 10 H 2.329302 2.922807 1.105643 1.770796 0.000000 11 C 2.865553 4.377045 3.306652 4.376985 2.865449 12 C 3.353907 3.973390 2.524382 3.488989 2.760663 13 C 2.760681 3.488991 2.962398 3.973368 3.353834 14 H 2.346194 3.968791 3.004537 3.968705 2.346055 15 H 3.744872 4.359722 4.008778 4.971420 4.444239 16 H 3.862399 5.442981 4.383706 5.442927 3.862310 17 C 3.287505 3.289355 1.550351 2.185442 2.177853 18 H 4.193900 4.182560 2.199265 2.512359 2.523548 19 C 2.177853 2.185442 2.534173 3.289366 3.287474 20 H 2.523539 2.512378 3.503081 4.182580 4.193870 21 O 2.563675 3.922053 3.476197 4.557583 3.461201 22 O 3.461341 4.557660 2.915626 3.922052 2.563673 23 H 4.444307 4.971422 3.503610 4.359724 3.744873 11 12 13 14 15 11 C 0.000000 12 C 2.357333 0.000000 13 C 2.357339 1.557178 0.000000 14 H 1.099037 2.975784 2.975796 0.000000 15 H 3.106892 2.248200 1.107014 3.894778 0.000000 16 H 1.099957 3.140300 3.140301 1.859584 3.622817 17 C 3.398350 1.554294 2.543630 3.577133 3.363839 18 H 3.980066 2.203081 3.514907 4.135537 4.263892 19 C 3.398387 2.543643 1.554296 3.577188 2.216630 20 H 3.980121 3.514915 2.203082 4.135626 2.517147 21 O 1.438296 2.387228 1.443451 2.079170 2.021091 22 O 1.438295 1.443451 2.387235 2.079171 3.129472 23 H 3.106901 1.107014 2.248202 3.894776 2.458890 16 17 18 19 20 16 H 0.000000 17 C 4.356104 0.000000 18 H 4.829068 1.107149 0.000000 19 C 4.356128 2.603589 3.710450 0.000000 20 H 4.829105 3.710450 4.817065 1.107149 0.000000 21 O 2.055356 3.493996 4.361418 2.482614 2.799710 22 O 2.055355 2.482609 2.799687 3.494037 4.361462 23 H 3.622838 2.216632 2.517166 3.363832 4.263876 21 22 23 21 O 0.000000 22 O 2.321714 0.000000 23 H 3.129488 2.021089 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944471 1.1819556 1.0791267 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0034653972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000905 0.000000 0.000426 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113525752279 A.U. after 10 cycles NFock= 9 Conv=0.68D-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 0.000061737 -0.000080503 0.001127020 2 6 0.000060747 0.000080222 0.001127843 3 1 0.000026753 0.000081147 0.000305226 4 1 0.000026688 -0.000081401 0.000305439 5 6 -0.000679267 -0.000096436 -0.000242244 6 1 -0.000237312 0.000022061 0.000054453 7 1 -0.000053418 0.000044771 -0.000201172 8 6 -0.000680292 0.000097746 -0.000241732 9 1 -0.000053568 -0.000044722 -0.000201169 10 1 -0.000237473 -0.000021880 0.000054526 11 6 -0.000538791 -0.000000475 0.000399373 12 6 0.000354136 -0.000022344 -0.000706319 13 6 0.000354801 0.000022460 -0.000706888 14 1 -0.000125177 -0.000000029 0.000017235 15 1 0.000043350 -0.000001978 -0.000051527 16 1 -0.000026268 -0.000000035 0.000106671 17 6 0.000736769 0.000185194 -0.000370620 18 1 0.000098871 0.000000590 -0.000039911 19 6 0.000737675 -0.000184669 -0.000371066 20 1 0.000098950 -0.000000563 -0.000039872 21 8 -0.000006015 -0.000056673 -0.000136825 22 8 -0.000006151 0.000055485 -0.000136962 23 1 0.000043254 0.000002033 -0.000051479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127843 RMS 0.000324573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 68 Step number 1 out of a maximum of 20 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25573 NET REACTION COORDINATE UP TO THIS POINT = 4.63269 # 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 -2.034297 -0.670823 -0.670983 2 6 0 -2.034240 0.671199 -0.670773 3 1 0 -2.807632 -1.308042 -1.069325 4 1 0 -2.807520 1.308609 -1.068916 5 6 0 -0.741347 -0.772219 1.435550 6 1 0 0.170929 -1.166169 1.918745 7 1 0 -1.596722 -1.159854 2.015137 8 6 0 -0.741267 0.771829 1.435786 9 1 0 -1.596596 1.159374 2.015503 10 1 0 0.171054 1.165537 1.919093 11 6 0 2.282683 -0.000136 0.375385 12 6 0 0.407327 0.778578 -0.819140 13 6 0 0.407267 -0.778372 -0.819363 14 1 0 2.129045 -0.000272 1.463968 15 1 0 0.462250 -1.229952 -1.828474 16 1 0 3.331976 -0.000138 0.044935 17 6 0 -0.817387 1.302460 -0.019248 18 1 0 -0.842731 2.409245 -0.030582 19 6 0 -0.817503 -1.302393 -0.019649 20 1 0 -0.842945 -2.409173 -0.031327 21 8 0 1.652386 -1.159931 -0.196431 22 8 0 1.652489 1.159863 -0.196130 23 1 0 0.462320 1.230444 -1.828122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342023 0.000000 3 H 1.078319 2.162031 0.000000 4 H 2.162031 1.078319 2.616651 0.000000 5 C 2.473758 2.862101 3.291055 3.856328 0.000000 6 H 3.437307 3.865785 4.221436 4.890992 1.104953 7 H 2.765115 3.279983 3.316952 4.131673 1.103562 8 C 2.862105 2.473761 3.856334 3.291058 1.544048 9 H 3.280002 2.765127 4.131696 3.316964 2.190627 10 H 3.865784 3.437309 4.890992 4.221442 2.195720 11 C 4.492330 4.492323 5.450607 5.450596 3.296182 12 C 2.843280 2.448426 3.840903 3.267807 2.967835 13 C 2.448432 2.843289 3.267815 3.840915 2.530609 14 H 4.726634 4.726620 5.700756 5.700732 2.972517 15 H 2.808052 3.344713 3.357757 4.208636 3.508848 16 H 5.455203 5.455199 6.375498 6.375492 4.372856 17 C 2.408210 1.517796 3.446514 2.249993 2.535056 18 H 3.364040 2.202349 4.331056 2.479906 3.504502 19 C 1.517796 2.408211 2.249993 3.446515 1.550640 20 H 2.202348 3.364040 2.479905 4.331056 2.200379 21 O 3.749141 4.143579 4.547048 5.171623 2.922950 22 O 4.143584 3.749140 5.171625 4.547039 3.482207 23 H 3.344680 2.808028 4.208595 3.357731 4.013854 6 7 8 9 10 6 H 0.000000 7 H 1.770288 0.000000 8 C 2.195720 2.190628 0.000000 9 H 2.922611 2.319228 1.103563 0.000000 10 H 2.331706 2.922619 1.104953 1.770288 0.000000 11 C 2.863757 4.368469 3.296158 4.368439 2.863705 12 C 3.366592 3.975783 2.530613 3.492265 2.775514 13 C 2.775515 3.492262 2.967819 3.975776 3.366559 14 H 2.323867 3.940781 2.972478 3.940732 2.323785 15 H 3.759068 4.360920 4.013848 4.972312 4.457288 16 H 3.855258 5.433111 4.372838 5.433086 3.855216 17 C 3.290398 3.287716 1.550641 2.183541 2.180121 18 H 4.196543 4.182337 2.200378 2.513356 2.525035 19 C 2.180120 2.183541 2.535054 3.287723 3.290386 20 H 2.525031 2.513362 3.504501 4.182347 4.196532 21 O 2.582387 3.930361 3.482155 4.563739 3.475282 22 O 3.475362 4.563788 2.922976 3.930379 2.582411 23 H 4.457318 4.972305 3.508852 4.360922 3.759078 11 12 13 14 15 11 C 0.000000 12 C 2.355896 0.000000 13 C 2.355899 1.556950 0.000000 14 H 1.099372 2.963697 2.963707 0.000000 15 H 3.111820 2.248547 1.106911 3.889794 0.000000 16 H 1.100096 3.147474 3.147471 1.860295 3.641075 17 C 3.385695 1.553771 2.543585 3.546618 3.365097 18 H 3.967132 2.200805 3.513627 4.107421 4.263701 19 C 3.385717 2.543587 1.553771 3.546658 2.216949 20 H 3.967168 3.513628 2.200805 4.107485 2.514723 21 O 1.438531 2.386578 1.443590 2.080610 2.021112 22 O 1.438531 1.443589 2.386577 2.080611 3.129286 23 H 3.111831 1.106912 2.248548 3.889793 2.460396 16 17 18 19 20 16 H 0.000000 17 C 4.349493 0.000000 18 H 4.820685 1.107134 0.000000 19 C 4.349507 2.604853 3.711740 0.000000 20 H 4.820707 3.711740 4.818418 1.107133 0.000000 21 O 2.055334 3.492068 4.357996 2.480302 2.795450 22 O 2.055332 2.480305 2.795440 3.492093 4.358023 23 H 3.641098 2.216949 2.514732 3.365083 4.263684 21 22 23 21 O 0.000000 22 O 2.319794 0.000000 23 H 3.129307 2.021109 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962009 1.1829126 1.0794728 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0516336152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000873 0.000000 0.000805 Rot= 1.000000 0.000000 0.000177 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113645854648 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=6.25D-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 -0.000036071 -0.000035477 0.000072250 2 6 -0.000036139 0.000035433 0.000072163 3 1 0.000053576 0.000035310 0.000050425 4 1 0.000053644 -0.000035410 0.000050444 5 6 0.000042393 -0.000017880 0.000011539 6 1 -0.000027855 0.000006608 -0.000010466 7 1 0.000028269 0.000008420 -0.000017096 8 6 0.000042092 0.000018184 0.000011562 9 1 0.000028311 -0.000008468 -0.000017191 10 1 -0.000028017 -0.000006589 -0.000010501 11 6 -0.000285370 -0.000000184 0.000315895 12 6 0.000019547 0.000001166 -0.000067581 13 6 0.000019526 -0.000001094 -0.000067686 14 1 -0.000068505 -0.000000008 -0.000168499 15 1 -0.000002010 0.000000116 -0.000005389 16 1 -0.000187843 -0.000000021 0.000130234 17 6 0.000007922 -0.000009683 -0.000024463 18 1 0.000000106 -0.000007565 -0.000000828 19 6 0.000008024 0.000009783 -0.000024388 20 1 0.000000125 0.000007560 -0.000000805 21 8 0.000185182 0.000143345 -0.000147324 22 8 0.000185079 -0.000143444 -0.000146921 23 1 -0.000001986 -0.000000101 -0.000005373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315895 RMS 0.000082418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 69 Step number 1 out of a maximum of 20 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23994 NET REACTION COORDINATE UP TO THIS POINT = 4.87264 # 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 -2.034261 -0.670838 -0.667350 2 6 0 -2.034206 0.671204 -0.667149 3 1 0 -2.808805 -1.308058 -1.062942 4 1 0 -2.808697 1.308607 -1.062549 5 6 0 -0.737696 -0.772261 1.435492 6 1 0 0.173782 -1.167189 1.918978 7 1 0 -1.593172 -1.159454 2.015316 8 6 0 -0.737631 0.771889 1.435723 9 1 0 -1.593074 1.158980 2.015664 10 1 0 0.173880 1.166596 1.919327 11 6 0 2.265837 -0.000148 0.393421 12 6 0 0.407256 0.778860 -0.822587 13 6 0 0.407193 -0.778649 -0.822818 14 1 0 2.071695 -0.000297 1.475976 15 1 0 0.460022 -1.230764 -1.831700 16 1 0 3.326624 -0.000149 0.101713 17 6 0 -0.815389 1.302404 -0.019328 18 1 0 -0.840711 2.409194 -0.030614 19 6 0 -0.815496 -1.302333 -0.019718 20 1 0 -0.840911 -2.409118 -0.031336 21 8 0 1.656162 -1.157771 -0.205636 22 8 0 1.656257 1.157698 -0.205299 23 1 0 0.460117 1.231269 -1.831336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 H 1.078175 2.161975 0.000000 4 H 2.161975 1.078175 2.616666 0.000000 5 C 2.472512 2.861054 3.289186 3.854773 0.000000 6 H 3.436701 3.865611 4.219895 4.890220 1.104770 7 H 2.762246 3.277413 3.312932 4.128206 1.103610 8 C 2.861054 2.472512 3.854773 3.289187 1.544150 9 H 3.277415 2.762247 4.128207 3.312933 2.190426 10 H 3.865611 3.436701 4.890220 4.219896 2.196413 11 C 4.479498 4.479497 5.439082 5.439080 3.271587 12 C 2.843717 2.448772 3.841360 3.268114 2.969143 13 C 2.448774 2.843719 3.268115 3.841362 2.531951 14 H 4.679995 4.679992 5.654699 5.654694 2.913802 15 H 2.809035 3.345868 3.358898 4.210051 3.509886 16 H 5.457140 5.457139 6.380481 6.380480 4.346702 17 C 2.408167 1.517762 3.446354 2.249807 2.535108 18 H 3.364014 2.202321 4.330942 2.479748 3.504531 19 C 1.517762 2.408167 2.249806 3.446354 1.550699 20 H 2.202321 3.364014 2.479748 4.330942 2.200350 21 O 3.750934 4.144509 4.549010 5.172261 2.927878 22 O 4.144510 3.750934 5.172262 4.549008 3.485391 23 H 3.345862 2.809030 4.210043 3.358893 4.015103 6 7 8 9 10 6 H 0.000000 7 H 1.769595 0.000000 8 C 2.196414 2.190426 0.000000 9 H 2.922703 2.318434 1.103610 0.000000 10 H 2.333785 2.922703 1.104770 1.769595 0.000000 11 C 2.840071 4.343557 3.271583 4.343552 2.840064 12 C 3.370133 3.976489 2.531952 3.493062 2.779010 13 C 2.779008 3.493061 2.969141 3.976488 3.370129 14 H 2.271555 3.881467 2.913795 3.881459 2.271541 15 H 3.762122 4.361219 4.015103 4.972755 4.460876 16 H 3.821629 5.404652 4.346699 5.404648 3.821623 17 C 3.291562 3.287167 1.550699 2.183245 2.180706 18 H 4.197692 4.181779 2.200349 2.513233 2.525018 19 C 2.180706 2.183245 2.535108 3.287168 3.291560 20 H 2.525017 2.513233 3.504531 4.181780 4.197691 21 O 2.590660 3.935835 3.485382 4.567170 3.480704 22 O 3.480716 4.567178 2.927884 3.935840 2.590667 23 H 4.460879 4.972754 3.509887 4.361219 3.762125 11 12 13 14 15 11 C 0.000000 12 C 2.353689 0.000000 13 C 2.353690 1.557509 0.000000 14 H 1.099826 2.942930 2.942932 0.000000 15 H 3.118741 2.249373 1.106816 3.879724 0.000000 16 H 1.100165 3.159731 3.159731 1.861033 3.670137 17 C 3.370601 1.553764 2.543833 3.502601 3.365755 18 H 3.954160 2.200599 3.513858 4.069100 4.264401 19 C 3.370606 2.543833 1.553764 3.502609 2.217059 20 H 3.954167 3.513858 2.200599 4.069113 2.514410 21 O 1.438980 2.385568 1.443804 2.083322 2.019942 22 O 1.438979 1.443803 2.385567 2.083321 3.127445 23 H 3.118743 1.106816 2.249374 3.879723 2.462033 16 17 18 19 20 16 H 0.000000 17 C 4.343681 0.000000 18 H 4.815509 1.107137 0.000000 19 C 4.343684 2.604737 3.711629 0.000000 20 H 4.815515 3.711629 4.818312 1.107137 0.000000 21 O 2.055480 3.492239 4.357550 2.482852 2.798503 22 O 2.055478 2.482853 2.798502 3.492243 4.357555 23 H 3.670141 2.217058 2.514411 3.365752 4.264398 21 22 23 21 O 0.000000 22 O 2.315469 0.000000 23 H 3.127449 2.019941 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9946305 1.1848170 1.0821896 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1687996285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-IRC-pm6.chk" B after Tr= -0.000584 0.000000 0.000886 Rot= 1.000000 0.000000 0.000227 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670636532 A.U. after 11 cycles NFock= 10 Conv=0.29D-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=2.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.14D-06 Max=5.96D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=9.59D-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 0.000001201 -0.000001138 0.000005219 2 6 0.000001181 0.000001108 0.000005225 3 1 0.000002083 0.000001115 0.000001688 4 1 0.000002074 -0.000001111 0.000001681 5 6 -0.000012759 -0.000003946 0.000000039 6 1 0.000006483 -0.000000062 0.000001998 7 1 0.000000095 0.000000154 0.000000024 8 6 -0.000012742 0.000003999 0.000000038 9 1 0.000000095 -0.000000151 0.000000023 10 1 0.000006457 0.000000064 0.000001983 11 6 0.000021876 -0.000000275 -0.000051836 12 6 0.000033813 0.000008502 -0.000009463 13 6 0.000033884 -0.000008571 -0.000009493 14 1 0.000048706 0.000000001 -0.000414757 15 1 -0.000003727 0.000004360 0.000000479 16 1 -0.000418266 -0.000000047 0.000089519 17 6 0.000004870 0.000000024 -0.000002331 18 1 -0.000000235 -0.000000574 -0.000000032 19 6 0.000004911 -0.000000013 -0.000002315 20 1 -0.000000228 0.000000576 -0.000000029 21 8 0.000142043 0.000235862 0.000191016 22 8 0.000141896 -0.000235532 0.000190862 23 1 -0.000003712 -0.000004345 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418266 RMS 0.000092323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 70 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25731 NET REACTION COORDINATE UP TO THIS POINT = 5.12994 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10824 -5.12994 2 -0.10821 -4.87264 3 -0.10809 -4.63269 4 -0.10764 -4.37696 5 -0.10658 -4.12223 6 -0.10440 -3.86545 7 -0.10074 -3.60793 8 -0.09565 -3.35026 9 -0.08931 -3.09256 10 -0.08194 -2.83485 11 -0.07375 -2.57713 12 -0.06496 -2.31941 13 -0.05578 -2.06170 14 -0.04638 -1.80399 15 -0.03698 -1.54628 16 -0.02780 -1.28857 17 -0.01913 -1.03086 18 -0.01140 -0.77316 19 -0.00520 -0.51545 20 -0.00126 -0.25778 21 0.00000 0.00000 22 -0.00100 0.25778 23 -0.00344 0.51543 24 -0.00661 0.77313 25 -0.01009 1.03082 26 -0.01362 1.28853 27 -0.01707 1.54623 28 -0.02037 1.80394 29 -0.02348 2.06165 30 -0.02637 2.31936 31 -0.02904 2.57708 32 -0.03150 2.83480 33 -0.03375 3.09252 34 -0.03579 3.35024 35 -0.03765 3.60796 36 -0.03932 3.86568 37 -0.04083 4.12340 38 -0.04219 4.38111 39 -0.04340 4.63882 40 -0.04449 4.89653 41 -0.04546 5.15424 42 -0.04633 5.41194 43 -0.04710 5.66965 44 -0.04778 5.92735 45 -0.04839 6.18505 46 -0.04893 6.44275 47 -0.04940 6.70045 48 -0.04983 6.95816 49 -0.05020 7.21586 50 -0.05053 7.47357 51 -0.05083 7.73127 52 -0.05109 7.98897 53 -0.05132 8.24667 54 -0.05152 8.50436 55 -0.05170 8.76205 56 -0.05187 9.01973 57 -0.05201 9.27741 58 -0.05215 9.53510 59 -0.05227 9.79278 60 -0.05238 10.05047 61 -0.05248 10.30817 62 -0.05257 10.56587 63 -0.05266 10.82358 64 -0.05273 11.08129 65 -0.05281 11.33901 66 -0.05287 11.59673 67 -0.05293 11.85445 68 -0.05299 12.11217 69 -0.05304 12.36989 70 -0.05308 12.62760 71 -0.05312 12.88531 -------------------------------------------------------------------------- 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 -2.034261 -0.670838 -0.667350 2 6 0 -2.034206 0.671204 -0.667149 3 1 0 -2.808805 -1.308058 -1.062942 4 1 0 -2.808697 1.308607 -1.062549 5 6 0 -0.737696 -0.772261 1.435492 6 1 0 0.173782 -1.167189 1.918978 7 1 0 -1.593172 -1.159454 2.015316 8 6 0 -0.737631 0.771889 1.435723 9 1 0 -1.593074 1.158980 2.015664 10 1 0 0.173880 1.166596 1.919327 11 6 0 2.265837 -0.000148 0.393421 12 6 0 0.407256 0.778860 -0.822587 13 6 0 0.407193 -0.778649 -0.822818 14 1 0 2.071695 -0.000297 1.475976 15 1 0 0.460022 -1.230764 -1.831700 16 1 0 3.326624 -0.000149 0.101713 17 6 0 -0.815389 1.302404 -0.019328 18 1 0 -0.840711 2.409194 -0.030614 19 6 0 -0.815496 -1.302333 -0.019718 20 1 0 -0.840911 -2.409118 -0.031336 21 8 0 1.656162 -1.157771 -0.205636 22 8 0 1.656257 1.157698 -0.205299 23 1 0 0.460117 1.231269 -1.831336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 H 1.078175 2.161975 0.000000 4 H 2.161975 1.078175 2.616666 0.000000 5 C 2.472512 2.861054 3.289186 3.854773 0.000000 6 H 3.436701 3.865611 4.219895 4.890220 1.104770 7 H 2.762246 3.277413 3.312932 4.128206 1.103610 8 C 2.861054 2.472512 3.854773 3.289187 1.544150 9 H 3.277415 2.762247 4.128207 3.312933 2.190426 10 H 3.865611 3.436701 4.890220 4.219896 2.196413 11 C 4.479498 4.479497 5.439082 5.439080 3.271587 12 C 2.843717 2.448772 3.841360 3.268114 2.969143 13 C 2.448774 2.843719 3.268115 3.841362 2.531951 14 H 4.679995 4.679992 5.654699 5.654694 2.913802 15 H 2.809035 3.345868 3.358898 4.210051 3.509886 16 H 5.457140 5.457139 6.380481 6.380480 4.346702 17 C 2.408167 1.517762 3.446354 2.249807 2.535108 18 H 3.364014 2.202321 4.330942 2.479748 3.504531 19 C 1.517762 2.408167 2.249806 3.446354 1.550699 20 H 2.202321 3.364014 2.479748 4.330942 2.200350 21 O 3.750934 4.144509 4.549010 5.172261 2.927878 22 O 4.144510 3.750934 5.172262 4.549008 3.485391 23 H 3.345862 2.809030 4.210043 3.358893 4.015103 6 7 8 9 10 6 H 0.000000 7 H 1.769595 0.000000 8 C 2.196414 2.190426 0.000000 9 H 2.922703 2.318434 1.103610 0.000000 10 H 2.333785 2.922703 1.104770 1.769595 0.000000 11 C 2.840071 4.343557 3.271583 4.343552 2.840064 12 C 3.370133 3.976489 2.531952 3.493062 2.779010 13 C 2.779008 3.493061 2.969141 3.976488 3.370129 14 H 2.271555 3.881467 2.913795 3.881459 2.271541 15 H 3.762122 4.361219 4.015103 4.972755 4.460876 16 H 3.821629 5.404652 4.346699 5.404648 3.821623 17 C 3.291562 3.287167 1.550699 2.183245 2.180706 18 H 4.197692 4.181779 2.200349 2.513233 2.525018 19 C 2.180706 2.183245 2.535108 3.287168 3.291560 20 H 2.525017 2.513233 3.504531 4.181780 4.197691 21 O 2.590660 3.935835 3.485382 4.567170 3.480704 22 O 3.480716 4.567178 2.927884 3.935840 2.590667 23 H 4.460879 4.972754 3.509887 4.361219 3.762125 11 12 13 14 15 11 C 0.000000 12 C 2.353689 0.000000 13 C 2.353690 1.557509 0.000000 14 H 1.099826 2.942930 2.942932 0.000000 15 H 3.118741 2.249373 1.106816 3.879724 0.000000 16 H 1.100165 3.159731 3.159731 1.861033 3.670137 17 C 3.370601 1.553764 2.543833 3.502601 3.365755 18 H 3.954160 2.200599 3.513858 4.069100 4.264401 19 C 3.370606 2.543833 1.553764 3.502609 2.217059 20 H 3.954167 3.513858 2.200599 4.069113 2.514410 21 O 1.438980 2.385568 1.443804 2.083322 2.019942 22 O 1.438979 1.443803 2.385567 2.083321 3.127445 23 H 3.118743 1.106816 2.249374 3.879723 2.462033 16 17 18 19 20 16 H 0.000000 17 C 4.343681 0.000000 18 H 4.815509 1.107137 0.000000 19 C 4.343684 2.604737 3.711629 0.000000 20 H 4.815515 3.711629 4.818312 1.107137 0.000000 21 O 2.055480 3.492239 4.357550 2.482852 2.798503 22 O 2.055478 2.482853 2.798502 3.492243 4.357555 23 H 3.670141 2.217058 2.514411 3.365752 4.264398 21 22 23 21 O 0.000000 22 O 2.315469 0.000000 23 H 3.127449 2.019941 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9946305 1.1848170 1.0821896 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16215 -1.10522 -1.04677 -0.97059 -0.95938 Alpha occ. eigenvalues -- -0.94977 -0.85896 -0.80704 -0.77376 -0.76131 Alpha occ. eigenvalues -- -0.66494 -0.64972 -0.63610 -0.61515 -0.56586 Alpha occ. eigenvalues -- -0.56230 -0.55595 -0.51826 -0.51799 -0.50280 Alpha occ. eigenvalues -- -0.49210 -0.48783 -0.47034 -0.46948 -0.43645 Alpha occ. eigenvalues -- -0.41416 -0.41381 -0.38133 -0.38059 -0.35624 Alpha virt. eigenvalues -- 0.02853 0.05998 0.08032 0.11107 0.12197 Alpha virt. eigenvalues -- 0.12541 0.13407 0.13940 0.14475 0.14672 Alpha virt. eigenvalues -- 0.15436 0.16555 0.17453 0.18592 0.19244 Alpha virt. eigenvalues -- 0.19596 0.20201 0.20290 0.20508 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22220 0.22338 0.22459 0.23381 Alpha virt. eigenvalues -- 0.23424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172503 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172503 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.853455 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853455 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256667 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859181 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.866119 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256667 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866119 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859181 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.770707 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.897415 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.897415 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.888510 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862207 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867607 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.122184 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860111 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.122184 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.860111 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.486748 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486747 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862206 Mulliken charges: 1 1 C -0.172503 2 C -0.172503 3 H 0.146545 4 H 0.146545 5 C -0.256667 6 H 0.140819 7 H 0.133881 8 C -0.256667 9 H 0.133881 10 H 0.140819 11 C 0.229293 12 C 0.102585 13 C 0.102585 14 H 0.111490 15 H 0.137793 16 H 0.132393 17 C -0.122184 18 H 0.139889 19 C -0.122184 20 H 0.139889 21 O -0.486748 22 O -0.486747 23 H 0.137794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025958 2 C -0.025958 5 C 0.018034 8 C 0.018034 11 C 0.473176 12 C 0.240379 13 C 0.240379 17 C 0.017705 19 C 0.017705 21 O -0.486748 22 O -0.486747 APT charges: 1 1 C -0.172503 2 C -0.172503 3 H 0.146545 4 H 0.146545 5 C -0.256667 6 H 0.140819 7 H 0.133881 8 C -0.256667 9 H 0.133881 10 H 0.140819 11 C 0.229293 12 C 0.102585 13 C 0.102585 14 H 0.111490 15 H 0.137793 16 H 0.132393 17 C -0.122184 18 H 0.139889 19 C -0.122184 20 H 0.139889 21 O -0.486748 22 O -0.486747 23 H 0.137794 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025958 2 C -0.025958 5 C 0.018034 8 C 0.018034 11 C 0.473176 12 C 0.240379 13 C 0.240379 17 C 0.017705 19 C 0.017705 21 O -0.486748 22 O -0.486747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6092 Y= 0.0000 Z= 0.3988 Tot= 1.6579 N-N= 3.891687996285D+02 E-N=-7.018944515073D+02 KE=-3.769777943583D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.014 -0.001 61.845 7.604 0.003 38.642 This type of calculation cannot be archived. WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 4 minutes 46.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 17:25:11 2016.