Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8600. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Wr ite Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcfc) pm6 geom=connectivity int egral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/14=-1,18=10,26=1,42=200,44=3,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.0234 -0.70299 -0.70266 C -1.09425 -1.35481 0.10092 C -1.094 1.35484 0.10116 C -2.02332 0.7033 -0.70251 H -2.61802 -1.24798 -1.42889 H -2.61791 1.24855 -1.42856 C 0.62823 -0.70034 -0.9964 H 0.36809 -1.41643 -1.75255 C 0.62824 0.70054 -0.9962 H 0.36808 1.41674 -1.75227 H -0.93458 2.42869 0.00843 H -0.93488 -2.42865 0.00791 C -0.70306 0.77033 1.43453 H 0.28837 1.16005 1.74138 H -1.4217 1.14211 2.19461 C -0.70326 -0.77064 1.4344 H 0.28803 -1.16067 1.74129 H -1.4221 -1.14236 2.19434 O 1.69721 -1.16505 -0.19884 O 1.69735 1.165 -0.19861 C 2.36126 -0.00011 0.35914 H 2.21827 -0.00022 1.44736 H 3.40322 -0.00014 0.01225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023405 -0.702986 -0.702664 2 6 0 -1.094248 -1.354813 0.100916 3 6 0 -1.093996 1.354837 0.101158 4 6 0 -2.023318 0.703304 -0.702511 5 1 0 -2.618021 -1.247980 -1.428887 6 1 0 -2.617909 1.248545 -1.428563 7 6 0 0.628233 -0.700339 -0.996404 8 1 0 0.368089 -1.416431 -1.752550 9 6 0 0.628240 0.700542 -0.996195 10 1 0 0.368076 1.416736 -1.752270 11 1 0 -0.934582 2.428690 0.008433 12 1 0 -0.934884 -2.428646 0.007911 13 6 0 -0.703060 0.770325 1.434530 14 1 0 0.288371 1.160051 1.741383 15 1 0 -1.421697 1.142105 2.194611 16 6 0 -0.703263 -0.770642 1.434403 17 1 0 0.288034 -1.160672 1.741291 18 1 0 -1.422096 -1.142357 2.194338 19 8 0 1.697208 -1.165051 -0.198838 20 8 0 1.697346 1.165003 -0.198606 21 6 0 2.361263 -0.000112 0.359144 22 1 0 2.218273 -0.000222 1.447356 23 1 0 3.403224 -0.000138 0.012245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390666 0.000000 3 C 2.396783 2.709650 0.000000 4 C 1.406290 2.396771 1.390690 0.000000 5 H 1.085351 2.161850 3.382062 2.165364 0.000000 6 H 2.165372 3.382059 2.161864 1.085347 2.496525 7 C 2.667859 2.144618 2.897320 3.014516 3.320409 8 H 2.707491 2.361686 3.640584 3.363731 3.008320 9 C 3.014510 2.897430 2.144384 2.667774 3.810797 10 H 3.363640 3.640628 2.361500 2.707350 4.015229 11 H 3.390957 3.788000 1.089574 2.160496 4.291592 12 H 2.160485 1.089571 3.787975 3.390944 2.508249 13 C 2.912311 2.539245 1.507437 2.512870 3.992466 14 H 3.845592 3.305648 2.153884 3.394870 4.929132 15 H 3.487207 3.274963 2.129598 2.991289 4.502603 16 C 2.512849 1.507419 2.539267 2.912295 3.477439 17 H 3.394870 2.153886 3.305727 3.845637 4.301489 18 H 2.991194 2.129563 3.274909 3.487071 3.816956 19 O 3.782896 2.813910 3.772354 4.193656 4.487884 20 O 4.193739 3.772557 2.813803 3.782912 5.094946 21 C 4.565828 3.720545 3.720384 4.565792 5.435761 22 H 4.807109 3.823691 3.823553 4.807075 5.763628 23 H 5.518459 4.697900 4.697750 5.518430 6.315803 6 7 8 9 10 6 H 0.000000 7 C 3.810820 0.000000 8 H 4.015377 1.073415 0.000000 9 C 3.320351 1.400881 2.263035 0.000000 10 H 3.008186 2.262967 2.833167 1.073438 0.000000 11 H 2.508244 3.639081 4.425265 2.537358 2.412684 12 H 4.291592 2.537524 2.412787 3.639149 4.425258 13 C 3.477448 3.137616 4.010828 2.772301 3.423576 14 H 4.301494 3.327467 4.341910 2.796604 3.503977 15 H 3.817020 4.216561 5.032844 3.818175 4.342416 16 C 3.992438 2.772480 3.423669 3.137689 4.010894 17 H 4.929179 2.796894 3.504104 3.327715 4.342166 18 H 4.502421 3.818385 4.342557 4.216593 5.032831 19 O 5.094890 1.412366 2.060041 2.293231 3.293230 20 O 4.487895 2.293248 3.293246 1.412395 2.060146 21 C 5.435733 2.308944 3.230782 2.308945 3.230839 22 H 5.763591 2.998392 3.958311 2.998369 3.958359 23 H 6.315788 3.034506 3.785820 3.034541 3.785917 11 12 13 14 15 11 H 0.000000 12 H 4.857336 0.000000 13 C 2.199438 3.510328 0.000000 14 H 2.471472 4.168936 1.108594 0.000000 15 H 2.583013 4.215318 1.110127 1.769200 0.000000 16 C 3.510360 2.199433 1.540967 2.192065 2.180061 17 H 4.169065 2.471415 2.192058 2.320723 2.903698 18 H 4.215238 2.583095 2.180063 2.903782 2.284462 19 O 4.459176 2.926999 3.489249 3.339967 4.558414 20 O 2.926912 4.459327 2.929992 2.397664 3.931468 21 C 4.109096 4.109225 3.337679 2.748353 4.357107 22 H 4.232093 4.232215 3.021274 2.270948 3.887503 23 H 4.971497 4.971604 4.413397 3.746767 5.417315 16 17 18 19 20 16 C 0.000000 17 H 1.108591 0.000000 18 H 1.110132 1.769218 0.000000 19 O 2.930068 2.397893 3.931649 0.000000 20 O 3.489465 3.340378 4.558619 2.330054 0.000000 21 C 3.337846 2.748728 4.357346 1.452376 1.452365 22 H 3.021438 2.271313 3.887768 2.082856 2.082860 23 H 4.413552 3.747112 5.417555 2.076552 2.076543 21 22 23 21 C 0.000000 22 H 1.097566 0.000000 23 H 1.098190 1.861089 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8999692 1.0978400 1.0232319 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3659912960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.543299965580E-02 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-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=1.62D-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 -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76469 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30819 -0.30189 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07901 0.08624 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20875 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201355 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080756 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201399 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857867 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857865 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993100 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823257 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993093 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823261 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870180 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870178 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258263 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862205 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258253 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857454 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862201 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425841 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425850 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791309 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876216 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871852 Mulliken charges: 1 1 C -0.201355 2 C -0.080792 3 C -0.080756 4 C -0.201399 5 H 0.142133 6 H 0.142135 7 C 0.006900 8 H 0.176743 9 C 0.006907 10 H 0.176739 11 H 0.129820 12 H 0.129822 13 C -0.258263 14 H 0.142548 15 H 0.137795 16 C -0.258253 17 H 0.142546 18 H 0.137799 19 O -0.425841 20 O -0.425850 21 C 0.208691 22 H 0.123784 23 H 0.128148 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059222 2 C 0.049030 3 C 0.049063 4 C -0.059264 7 C 0.183643 9 C 0.183646 13 C 0.022080 16 C 0.022091 19 O -0.425841 20 O -0.425850 21 C 0.460623 APT charges: 1 1 C -0.201355 2 C -0.080792 3 C -0.080756 4 C -0.201399 5 H 0.142133 6 H 0.142135 7 C 0.006900 8 H 0.176743 9 C 0.006907 10 H 0.176739 11 H 0.129820 12 H 0.129822 13 C -0.258263 14 H 0.142548 15 H 0.137795 16 C -0.258253 17 H 0.142546 18 H 0.137799 19 O -0.425841 20 O -0.425850 21 C 0.208691 22 H 0.123784 23 H 0.128148 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059222 2 C 0.049030 3 C 0.049063 4 C -0.059264 7 C 0.183643 9 C 0.183646 13 C 0.022080 16 C 0.022091 19 O -0.425841 20 O -0.425850 21 C 0.460623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0678 Y= -0.0002 Z= 0.2347 Tot= 0.2443 N-N= 3.833659912960D+02 E-N=-6.904658796612D+02 KE=-3.754909093703D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.513 -0.004 83.842 10.163 0.003 46.272 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003143 -0.000028177 -0.000000049 2 6 0.000008566 0.000003934 -0.000016332 3 6 -0.000001840 -0.000015669 -0.000011014 4 6 0.000004109 0.000035143 0.000009032 5 1 -0.000001631 -0.000000732 0.000000402 6 1 -0.000001092 0.000000478 -0.000000556 7 6 -0.000002098 0.000013172 0.000021124 8 1 -0.000009527 0.000002946 -0.000002372 9 6 -0.000003712 -0.000010204 0.000000141 10 1 0.000005492 -0.000001371 0.000005256 11 1 0.000000134 0.000001831 -0.000000876 12 1 -0.000001234 -0.000002498 -0.000000152 13 6 -0.000001590 0.000001923 -0.000000595 14 1 -0.000000129 -0.000000965 -0.000000095 15 1 -0.000000704 0.000001186 -0.000000053 16 6 -0.000000690 0.000002952 0.000001068 17 1 0.000001037 0.000000716 -0.000001602 18 1 0.000001867 -0.000000785 0.000001393 19 8 0.000011947 0.000000033 0.000002616 20 8 -0.000005328 -0.000000919 -0.000006549 21 6 -0.000000793 -0.000003004 -0.000001081 22 1 0.000000170 -0.000000150 0.000000261 23 1 0.000000190 0.000000160 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035143 RMS 0.000007661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2578 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040816 -0.708682 -0.680552 2 6 0 -1.130452 -1.358563 0.126867 3 6 0 -1.130204 1.358584 0.127112 4 6 0 -2.040728 0.708995 -0.680397 5 1 0 -2.629707 -1.245321 -1.417729 6 1 0 -2.629598 1.245883 -1.417405 7 6 0 0.622358 -0.693155 -0.986916 8 1 0 0.332553 -1.423191 -1.718433 9 6 0 0.622367 0.693354 -0.986710 10 1 0 0.332540 1.423490 -1.718150 11 1 0 -0.954574 2.429572 0.029147 12 1 0 -0.954878 -2.429532 0.028626 13 6 0 -0.722148 0.770203 1.453156 14 1 0 0.269503 1.160554 1.757105 15 1 0 -1.439032 1.141285 2.216254 16 6 0 -0.722351 -0.770524 1.453029 17 1 0 0.269166 -1.161178 1.757015 18 1 0 -1.439432 -1.141542 2.215982 19 8 0 1.677854 -1.165400 -0.178762 20 8 0 1.677991 1.165348 -0.178530 21 6 0 2.342709 -0.000114 0.379205 22 1 0 2.199043 -0.000224 1.467254 23 1 0 3.384634 -0.000140 0.032359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379504 0.000000 3 C 2.398983 2.717147 0.000000 4 C 1.417677 2.398973 1.379526 0.000000 5 H 1.085452 2.155543 3.378664 2.170232 0.000000 6 H 2.170240 3.378662 2.155555 1.085448 2.491205 7 C 2.680782 2.180739 2.919275 3.025228 3.326622 8 H 2.687117 2.355779 3.644718 3.355026 2.982792 9 C 3.025224 2.919382 2.180513 2.680700 3.810542 10 H 3.354934 3.644757 2.355595 2.686976 3.998464 11 H 3.395913 3.793474 1.089705 2.154894 4.290030 12 H 2.154883 1.089703 3.793450 3.395900 2.509851 13 C 2.911819 2.541141 1.507015 2.508874 3.992881 14 H 3.843668 3.311118 2.157608 3.388582 4.926787 15 H 3.489413 3.272613 2.122995 2.989900 4.507708 16 C 2.508853 1.506998 2.541162 2.911804 3.479180 17 H 3.388584 2.157608 3.311196 3.843714 4.299947 18 H 2.989805 2.122962 3.272557 3.489277 3.825099 19 O 3.780064 2.831484 3.788039 4.194382 4.482913 20 O 4.194465 3.788238 2.831381 3.780080 5.089519 21 C 4.565133 3.737901 3.737745 4.565098 5.431799 22 H 4.805349 3.837611 3.837477 4.805315 5.761096 23 H 5.517769 4.715956 4.715810 5.517739 6.310747 6 7 8 9 10 6 H 0.000000 7 C 3.810565 0.000000 8 H 3.998614 1.073339 0.000000 9 C 3.326570 1.386509 2.258135 0.000000 10 H 2.982659 2.258071 2.846681 1.073361 0.000000 11 H 2.509848 3.642872 4.422048 2.556005 2.392051 12 H 4.290032 2.556170 2.392158 3.642943 4.422042 13 C 3.479189 3.146913 3.997792 2.786857 3.405339 14 H 4.299952 3.330224 4.331175 2.805585 3.485758 15 H 3.825163 4.227860 5.019643 3.835230 4.324078 16 C 3.992854 2.787034 3.405432 3.146988 3.997859 17 H 4.926837 2.805877 3.485886 3.330476 4.331432 18 H 4.507526 3.835437 4.324220 4.227895 5.019628 19 O 5.089466 1.410744 2.060795 2.285126 3.298778 20 O 4.482926 2.285144 3.298793 1.410771 2.060900 21 C 5.431773 2.303520 3.235114 2.303519 3.235171 22 H 5.761061 2.998173 3.956921 2.998149 3.956968 23 H 6.310735 3.024791 3.795463 3.024822 3.795560 11 12 13 14 15 11 H 0.000000 12 H 4.859104 0.000000 13 C 2.198938 3.510235 0.000000 14 H 2.468726 4.168389 1.108210 0.000000 15 H 2.584148 4.215549 1.110831 1.769260 0.000000 16 C 3.510268 2.198932 1.540727 2.192099 2.179715 17 H 4.168519 2.468670 2.192092 2.321733 2.903477 18 H 4.215470 2.584228 2.179717 2.903562 2.282827 19 O 4.460574 2.927852 3.488513 3.337828 4.557617 20 O 2.927762 4.460726 2.929028 2.393856 3.930827 21 C 4.110717 4.110847 3.337680 2.746624 4.356502 22 H 4.232890 4.233014 3.021111 2.270362 3.885825 23 H 4.973151 4.973261 4.413360 3.745130 5.416641 16 17 18 19 20 16 C 0.000000 17 H 1.108207 0.000000 18 H 1.110836 1.769278 0.000000 19 O 2.929104 2.394086 3.931009 0.000000 20 O 3.488729 3.338240 4.557823 2.330748 0.000000 21 C 3.337847 2.747000 4.356741 1.453015 1.453004 22 H 3.021275 2.270727 3.886090 2.082941 2.082945 23 H 4.413515 3.745475 5.416882 2.077378 2.077369 21 22 23 21 C 0.000000 22 H 1.097493 0.000000 23 H 1.098139 1.861330 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8962179 1.0946387 1.0205016 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2032838843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.037071 -0.000004 0.036929 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) = -0.643695376618E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566863 -0.002825608 0.001062433 2 6 -0.010236386 -0.003162827 0.005018219 3 6 -0.010249491 0.003151851 0.005025610 4 6 0.000574245 0.002832474 0.001072544 5 1 0.000438702 0.000171244 -0.000419988 6 1 0.000439074 -0.000171467 -0.000420981 7 6 0.009022362 0.002883600 -0.007061417 8 1 -0.000756056 -0.000107798 0.000964327 9 6 0.009022841 -0.002880631 -0.007084322 10 1 -0.000741108 0.000109244 0.000972122 11 1 -0.000150549 0.000060855 0.000151038 12 1 -0.000152041 -0.000061572 0.000151848 13 6 0.000093534 -0.000039591 -0.000512583 14 1 0.000033170 0.000032887 -0.000282551 15 1 0.000172173 -0.000068731 0.000183215 16 6 0.000094391 0.000044562 -0.000510362 17 1 0.000034350 -0.000033066 -0.000283933 18 1 0.000174691 0.000069090 0.000184700 19 8 0.000383477 -0.000287446 0.000627589 20 8 0.000365882 0.000286245 0.000618338 21 6 0.000788535 -0.000003326 0.000482572 22 1 0.000030015 -0.000000153 0.000028138 23 1 0.000051324 0.000000164 0.000033444 ------------------------------------------------------------------- Cartesian Forces: Max 0.010249491 RMS 0.002912923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015048 at pt 30 Maximum DWI gradient std dev = 0.083628890 at pt 1 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 0.25760 # 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 -2.039468 -0.713602 -0.678488 2 6 0 -1.146916 -1.363047 0.134167 3 6 0 -1.146681 1.363061 0.134425 4 6 0 -2.039376 0.713919 -0.678326 5 1 0 -2.622127 -1.242746 -1.426070 6 1 0 -2.622004 1.243311 -1.425756 7 6 0 0.636452 -0.687447 -0.997534 8 1 0 0.317730 -1.429210 -1.704593 9 6 0 0.636475 0.687647 -0.997357 10 1 0 0.317867 1.429569 -1.704302 11 1 0 -0.957669 2.431371 0.032045 12 1 0 -0.957996 -2.431344 0.031535 13 6 0 -0.722020 0.770136 1.452467 14 1 0 0.270457 1.160945 1.752100 15 1 0 -1.435751 1.140151 2.219974 16 6 0 -0.722216 -0.770451 1.452339 17 1 0 0.270140 -1.161557 1.751982 18 1 0 -1.436112 -1.140411 2.219723 19 8 0 1.678393 -1.165777 -0.178039 20 8 0 1.678515 1.165719 -0.177811 21 6 0 2.343918 -0.000116 0.379905 22 1 0 2.199621 -0.000224 1.467792 23 1 0 3.385779 -0.000135 0.033025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370707 0.000000 3 C 2.402171 2.726109 0.000000 4 C 1.427521 2.402170 1.370713 0.000000 5 H 1.085525 2.150595 3.376731 2.174226 0.000000 6 H 2.174227 3.376736 2.150600 1.085524 2.486056 7 C 2.695000 2.217563 2.943719 3.037397 3.333218 8 H 2.668590 2.351724 3.650105 3.346965 2.958903 9 C 3.037408 2.943838 2.217377 2.694931 3.811653 10 H 3.347014 3.650241 2.351646 2.668591 3.982743 11 H 3.400882 3.800507 1.089721 2.150432 4.289015 12 H 2.150431 1.089717 3.800487 3.400877 2.511316 13 C 2.911720 2.543407 1.506364 2.505766 3.993504 14 H 3.841541 3.316201 2.160093 3.382622 4.923975 15 H 3.493130 3.271089 2.117255 2.991017 4.514347 16 C 2.505755 1.506359 2.543412 2.911700 3.481086 17 H 3.382623 2.160086 3.316259 3.841572 4.297885 18 H 2.990958 2.117249 3.271027 3.493015 3.835220 19 O 3.778545 2.849344 3.804431 4.195873 4.478613 20 O 4.195941 3.804609 2.849240 3.778538 5.084720 21 C 4.565450 3.755515 3.755368 4.565409 5.428377 22 H 4.804717 3.851643 3.851513 4.804677 5.759128 23 H 5.518025 4.734246 4.734108 5.517989 6.306186 6 7 8 9 10 6 H 0.000000 7 C 3.811658 0.000000 8 H 3.982732 1.073186 0.000000 9 C 3.333163 1.375094 2.254521 0.000000 10 H 2.958905 2.254500 2.858778 1.073187 0.000000 11 H 2.511310 3.650792 4.421158 2.577118 2.376026 12 H 4.289021 2.577290 2.376108 3.650899 4.421267 13 C 3.481092 3.157926 3.985628 2.802490 3.388422 14 H 4.297892 3.333316 4.319706 2.813804 3.467148 15 H 3.835256 4.241050 5.007848 3.853583 4.308002 16 C 3.993477 2.802633 3.388462 3.158022 3.985755 17 H 4.924013 2.814037 3.467249 3.333560 4.319966 18 H 4.514198 3.853757 4.308088 4.241110 5.007915 19 O 5.084674 1.409259 2.061835 2.278608 3.303986 20 O 4.478599 2.278610 3.304006 1.409274 2.061832 21 C 5.428342 2.298956 3.239271 2.298962 3.239259 22 H 5.759085 2.998934 3.955697 2.998925 3.955690 23 H 6.306160 3.015501 3.804536 3.015527 3.804529 11 12 13 14 15 11 H 0.000000 12 H 4.862715 0.000000 13 C 2.198370 3.510585 0.000000 14 H 2.465941 4.168211 1.107936 0.000000 15 H 2.585120 4.215815 1.111482 1.769318 0.000000 16 C 3.510604 2.198372 1.540587 2.192156 2.179174 17 H 4.168313 2.465891 2.192151 2.322502 2.902920 18 H 4.215741 2.585202 2.179174 2.902979 2.280563 19 O 4.464575 2.931915 3.488307 3.334870 4.556936 20 O 2.931788 4.464737 2.928628 2.388976 3.930482 21 C 4.115047 4.115199 3.338210 2.744125 4.355682 22 H 4.235859 4.236003 3.021535 2.269541 3.883576 23 H 4.977727 4.977867 4.413858 3.742801 5.415733 16 17 18 19 20 16 C 0.000000 17 H 1.107935 0.000000 18 H 1.111483 1.769329 0.000000 19 O 2.928710 2.389179 3.930655 0.000000 20 O 3.488504 3.335242 4.557116 2.331496 0.000000 21 C 3.338369 2.744466 4.355896 1.453612 1.453610 22 H 3.021692 2.269880 3.883810 2.083016 2.083023 23 H 4.414008 3.743117 5.415950 2.078085 2.078080 21 22 23 21 C 0.000000 22 H 1.097416 0.000000 23 H 1.098090 1.861594 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8913305 1.0908439 1.0172490 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9761612111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000120 0.000001 0.000179 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) = -0.887080103365E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225031 -0.003305511 0.001151703 2 6 -0.015683327 -0.005385791 0.008475797 3 6 -0.015686597 0.005387085 0.008482206 4 6 0.000224855 0.003305109 0.001151981 5 1 0.000661560 0.000267897 -0.000631425 6 1 0.000661929 -0.000267808 -0.000631501 7 6 0.014190239 0.003086109 -0.011544198 8 1 -0.000960886 -0.000049845 0.001430527 9 6 0.014199497 -0.003086301 -0.011552966 10 1 -0.000960562 0.000051494 0.001428528 11 1 -0.000429172 0.000177018 0.000355659 12 1 -0.000429569 -0.000177528 0.000355774 13 6 -0.000168992 -0.000004152 -0.000641299 14 1 0.000062370 0.000046699 -0.000530789 15 1 0.000349131 -0.000136022 0.000387554 16 6 -0.000165107 0.000005002 -0.000642948 17 1 0.000062977 -0.000046040 -0.000531351 18 1 0.000350060 0.000135555 0.000387588 19 8 0.000962291 -0.000470344 0.001074485 20 8 0.000958368 0.000467598 0.001075210 21 6 0.001419116 -0.000000415 0.000845952 22 1 0.000063404 0.000000098 0.000047195 23 1 0.000093384 0.000000093 0.000056317 ------------------------------------------------------------------- Cartesian Forces: Max 0.015686597 RMS 0.004544552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000047425 at pt 47 Maximum DWI gradient std dev = 0.064040064 at pt 27 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25746 NET REACTION COORDINATE UP TO THIS POINT = 0.51506 # 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 -2.039040 -0.717235 -0.677146 2 6 0 -1.163057 -1.368241 0.142434 3 6 0 -1.162825 1.368256 0.142697 4 6 0 -2.038947 0.717552 -0.676983 5 1 0 -2.614534 -1.240108 -1.434659 6 1 0 -2.614408 1.240675 -1.434348 7 6 0 0.650846 -0.683630 -1.008903 8 1 0 0.305055 -1.434372 -1.691954 9 6 0 0.650877 0.683831 -1.008734 10 1 0 0.305194 1.434736 -1.691670 11 1 0 -0.964253 2.434307 0.037058 12 1 0 -0.964584 -2.434283 0.036548 13 6 0 -0.722322 0.770140 1.451997 14 1 0 0.271754 1.161281 1.745359 15 1 0 -1.431036 1.138549 2.225721 16 6 0 -0.722514 -0.770455 1.451867 17 1 0 0.271445 -1.161886 1.745236 18 1 0 -1.431388 -1.138815 2.225470 19 8 0 1.679320 -1.166166 -0.177203 20 8 0 1.679440 1.166107 -0.176974 21 6 0 2.345385 -0.000117 0.380732 22 1 0 2.200498 -0.000223 1.468453 23 1 0 3.387185 -0.000134 0.033785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364868 0.000000 3 C 2.406069 2.736497 0.000000 4 C 1.434787 2.406067 1.364874 0.000000 5 H 1.085549 2.147190 3.376252 2.176650 0.000000 6 H 2.176652 3.376255 2.147193 1.085547 2.480783 7 C 2.710476 2.254887 2.970829 3.050979 3.339707 8 H 2.653093 2.350469 3.657231 3.339953 2.937335 9 C 3.050998 2.970950 2.254717 2.710415 3.813904 10 H 3.340011 3.657374 2.350405 2.653100 3.968080 11 H 3.405506 3.809200 1.089521 2.147573 4.288439 12 H 2.147573 1.089518 3.809183 3.405503 2.512536 13 C 2.911920 2.545953 1.505341 2.503762 3.994289 14 H 3.838896 3.320623 2.160875 3.376977 4.920350 15 H 3.498605 3.270458 2.112746 2.995411 4.522948 16 C 2.503751 1.505338 2.545955 2.911900 3.483152 17 H 3.376979 2.160868 3.320675 3.838925 4.294965 18 H 2.995355 2.112742 3.270395 3.498495 3.847940 19 O 3.778582 2.867423 3.821442 4.198057 4.474801 20 O 4.198124 3.821614 2.867320 3.778573 5.080340 21 C 4.566896 3.773290 3.773147 4.566856 5.425312 22 H 4.805349 3.865657 3.865528 4.805309 5.757596 23 H 5.519382 4.752708 4.752573 5.519346 6.301944 6 7 8 9 10 6 H 0.000000 7 C 3.813900 0.000000 8 H 3.968060 1.072261 0.000000 9 C 3.339657 1.367461 2.252369 0.000000 10 H 2.937337 2.252359 2.869108 1.072267 0.000000 11 H 2.512529 3.663893 4.423495 2.601249 2.366250 12 H 4.288446 2.601418 2.366332 3.664010 4.423617 13 C 3.483156 3.170972 3.974896 2.819277 3.373443 14 H 4.294970 3.336670 4.307394 2.820767 3.448052 15 H 3.847974 4.256450 4.998211 3.873349 4.295134 16 C 3.994263 2.819406 3.373469 3.171074 3.975032 17 H 4.920386 2.820985 3.448137 3.336913 4.307657 18 H 4.522806 3.873508 4.295206 4.256518 4.998287 19 O 5.080295 1.407951 2.062768 2.274121 3.308553 20 O 4.474783 2.274124 3.308563 1.407962 2.062769 21 C 5.425276 2.295591 3.242848 2.295595 3.242843 22 H 5.757551 3.000960 3.954449 3.000952 3.954449 23 H 6.301916 3.006978 3.812446 3.006998 3.812443 11 12 13 14 15 11 H 0.000000 12 H 4.868591 0.000000 13 C 2.197734 3.511483 0.000000 14 H 2.463047 4.168531 1.107808 0.000000 15 H 2.585947 4.216062 1.112048 1.769395 0.000000 16 C 3.511499 2.197737 1.540595 2.192330 2.178336 17 H 4.168624 2.463001 2.192324 2.323167 2.901949 18 H 4.215990 2.586024 2.178336 2.902006 2.277364 19 O 4.471890 2.940075 3.488761 3.330840 4.556322 20 O 2.939942 4.472054 2.928959 2.382640 3.930493 21 C 4.122892 4.123048 3.339420 2.740620 4.354526 22 H 4.241636 4.241786 3.022682 2.268440 3.880502 23 H 4.986134 4.986280 4.415053 3.739557 5.414466 16 17 18 19 20 16 C 0.000000 17 H 1.107808 0.000000 18 H 1.112049 1.769406 0.000000 19 O 2.929038 2.382835 3.930660 0.000000 20 O 3.488952 3.331200 4.556497 2.332273 0.000000 21 C 3.339574 2.740950 4.354733 1.454168 1.454165 22 H 3.022836 2.268770 3.880730 2.083083 2.083089 23 H 4.415199 3.739862 5.414677 2.078689 2.078685 21 22 23 21 C 0.000000 22 H 1.097328 0.000000 23 H 1.098053 1.861854 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852245 1.0863861 1.0134700 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6777001965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000111 0.000000 0.000209 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) = -0.120588003472E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079525 -0.003329273 0.001225591 2 6 -0.018398828 -0.006183084 0.009945099 3 6 -0.018403943 0.006183616 0.009950371 4 6 0.000080768 0.003329747 0.001227237 5 1 0.000702381 0.000271979 -0.000690969 6 1 0.000702473 -0.000271887 -0.000691269 7 6 0.016581489 0.003216011 -0.013658004 8 1 -0.000881417 -0.000103857 0.001321521 9 6 0.016589168 -0.003214529 -0.013667566 10 1 -0.000880343 0.000103240 0.001321749 11 1 -0.000744016 0.000328163 0.000544535 12 1 -0.000744460 -0.000328160 0.000544601 13 6 -0.000557321 0.000061540 -0.000445724 14 1 0.000091895 0.000027562 -0.000691363 15 1 0.000502147 -0.000173372 0.000560762 16 6 -0.000553406 -0.000060854 -0.000447322 17 1 0.000092514 -0.000027010 -0.000691818 18 1 0.000502878 0.000172765 0.000560870 19 8 0.001599503 -0.000558115 0.001309108 20 8 0.001596388 0.000556192 0.001309424 21 6 0.001823287 -0.000000755 0.001031024 22 1 0.000090611 0.000000052 0.000059062 23 1 0.000128707 0.000000030 0.000073081 ------------------------------------------------------------------- Cartesian Forces: Max 0.018403943 RMS 0.005311738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000034475 at pt 35 Maximum DWI gradient std dev = 0.037671514 at pt 28 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.77268 # 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 -2.038942 -0.720241 -0.675980 2 6 0 -1.179159 -1.373489 0.150933 3 6 0 -1.178931 1.373506 0.151201 4 6 0 -2.038848 0.720559 -0.675817 5 1 0 -2.608114 -1.237779 -1.441931 6 1 0 -2.607987 1.238347 -1.441622 7 6 0 0.665349 -0.680505 -1.020649 8 1 0 0.296229 -1.438001 -1.682263 9 6 0 0.665386 0.680707 -1.020488 10 1 0 0.296377 1.438364 -1.681983 11 1 0 -0.973140 2.437837 0.043217 12 1 0 -0.973476 -2.437814 0.042707 13 6 0 -0.722947 0.770191 1.451742 14 1 0 0.273058 1.161453 1.738069 15 1 0 -1.425749 1.136897 2.232322 16 6 0 -0.723137 -0.770505 1.451611 17 1 0 0.272756 -1.162053 1.737941 18 1 0 -1.426093 -1.137170 2.232072 19 8 0 1.680515 -1.166541 -0.176324 20 8 0 1.680633 1.166481 -0.176096 21 6 0 2.347008 -0.000117 0.381633 22 1 0 2.201511 -0.000222 1.469163 23 1 0 3.388737 -0.000134 0.034607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360053 0.000000 3 C 2.409901 2.746995 0.000000 4 C 1.440800 2.409900 1.360057 0.000000 5 H 1.085580 2.144189 3.376306 2.178551 0.000000 6 H 2.178552 3.376310 2.144191 1.085579 2.476126 7 C 2.726456 2.292388 2.998926 3.065056 3.347177 8 H 2.642122 2.354048 3.666369 3.335401 2.921140 9 C 3.065082 2.999049 2.292233 2.726402 3.817592 10 H 3.335465 3.666512 2.353997 2.642137 3.956695 11 H 3.409785 3.818410 1.089408 2.145177 4.288234 12 H 2.145177 1.089405 3.818395 3.409782 2.513220 13 C 2.912118 2.548646 1.504433 2.502112 3.994889 14 H 3.835851 3.324736 2.161340 3.371371 4.916286 15 H 3.504739 3.270325 2.109021 3.001083 4.531800 16 C 2.502102 1.504430 2.548647 2.912099 3.484835 17 H 3.371374 2.161332 3.324786 3.835879 4.291472 18 H 3.001030 2.109019 3.270261 3.504631 3.860776 19 O 3.779312 2.885769 3.838690 4.200512 4.472044 20 O 4.200576 3.838855 2.885670 3.779300 5.077023 21 C 4.568773 3.791204 3.791067 4.568732 5.423139 22 H 4.806403 3.879758 3.879632 4.806361 5.756606 23 H 5.521157 4.771301 4.771170 5.521121 6.298742 6 7 8 9 10 6 H 0.000000 7 C 3.817583 0.000000 8 H 3.956668 1.071346 0.000000 9 C 3.347132 1.361211 2.250143 0.000000 10 H 2.921149 2.250135 2.876366 1.071349 0.000000 11 H 2.513214 3.679743 4.428397 2.627497 2.363669 12 H 4.288242 2.627662 2.363747 3.679867 4.428525 13 C 3.484839 3.185059 3.966966 2.836794 3.362396 14 H 4.291476 3.340243 4.296088 2.827485 3.431323 15 H 3.860809 4.272875 4.991922 3.893807 4.287002 16 C 3.994865 2.836911 3.362414 3.185167 3.967105 17 H 4.916322 2.827692 3.431399 3.340487 4.296348 18 H 4.531664 3.893953 4.287064 4.272951 4.992004 19 O 5.076979 1.407010 2.063441 2.270555 3.311854 20 O 4.472023 2.270557 3.311864 1.407019 2.063440 21 C 5.423102 2.292881 3.245439 2.292884 3.245432 22 H 5.756561 3.003622 3.953327 3.003615 3.953326 23 H 6.298713 2.998885 3.818207 2.998901 3.818199 11 12 13 14 15 11 H 0.000000 12 H 4.875650 0.000000 13 C 2.197176 3.512753 0.000000 14 H 2.460628 4.169271 1.107744 0.000000 15 H 2.586403 4.216340 1.112524 1.769416 0.000000 16 C 3.512767 2.197179 1.540696 2.192470 2.177465 17 H 4.169359 2.460584 2.192464 2.323507 2.900776 18 H 4.216269 2.586475 2.177465 2.900832 2.274067 19 O 4.481252 2.950894 3.489722 3.326469 4.555906 20 O 2.950756 4.481418 2.929864 2.375988 3.930771 21 C 4.132981 4.133140 3.341128 2.736866 4.353337 22 H 4.249219 4.249373 3.024285 2.267318 3.877173 23 H 4.996974 4.997123 4.416743 3.736110 5.413138 16 17 18 19 20 16 C 0.000000 17 H 1.107744 0.000000 18 H 1.112524 1.769427 0.000000 19 O 2.929942 2.376178 3.930935 0.000000 20 O 3.489908 3.326819 4.556076 2.333021 0.000000 21 C 3.341278 2.737187 4.353540 1.454673 1.454671 22 H 3.024435 2.267640 3.877395 2.083114 2.083119 23 H 4.416885 3.736408 5.413344 2.079187 2.079183 21 22 23 21 C 0.000000 22 H 1.097219 0.000000 23 H 1.098010 1.862110 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786910 1.0815038 1.0094305 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3398586725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000082 0.000000 0.000199 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) = -0.155427512823E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476005 -0.002590746 0.000911313 2 6 -0.018892775 -0.006576559 0.010744272 3 6 -0.018896832 0.006578014 0.010749988 4 6 -0.000475861 0.002590778 0.000911736 5 1 0.000682935 0.000265242 -0.000724069 6 1 0.000683051 -0.000265178 -0.000724286 7 6 0.017434714 0.002207998 -0.014542724 8 1 -0.000746368 -0.000183640 0.001068893 9 6 0.017442181 -0.002207614 -0.014550460 10 1 -0.000746234 0.000183831 0.001068479 11 1 -0.001083427 0.000440458 0.000740160 12 1 -0.001083725 -0.000440566 0.000740122 13 6 -0.001048697 0.000130268 -0.000147184 14 1 0.000106829 0.000013316 -0.000849198 15 1 0.000637486 -0.000202005 0.000724564 16 6 -0.001044746 -0.000129817 -0.000148689 17 1 0.000107438 -0.000012731 -0.000849515 18 1 0.000638139 0.000201323 0.000724562 19 8 0.002180799 -0.000548441 0.001410397 20 8 0.002178773 0.000546788 0.001410779 21 6 0.002114465 -0.000000760 0.001163221 22 1 0.000117368 0.000000050 0.000075357 23 1 0.000170493 -0.000000007 0.000092283 ------------------------------------------------------------------- Cartesian Forces: Max 0.018896832 RMS 0.005547302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021068 at pt 35 Maximum DWI gradient std dev = 0.029891801 at pt 29 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 1.03029 # 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 -2.039347 -0.722349 -0.675305 2 6 0 -1.194792 -1.378828 0.159744 3 6 0 -1.194567 1.378846 0.160016 4 6 0 -2.039254 0.722666 -0.675141 5 1 0 -2.600979 -1.235255 -1.450178 6 1 0 -2.600851 1.235823 -1.449872 7 6 0 0.679687 -0.678619 -1.032538 8 1 0 0.288082 -1.442049 -1.673185 9 6 0 0.679730 0.678821 -1.032383 10 1 0 0.288232 1.442413 -1.672907 11 1 0 -0.985945 2.442400 0.051706 12 1 0 -0.986284 -2.442379 0.051197 13 6 0 -0.723972 0.770292 1.451765 14 1 0 0.274799 1.161488 1.728751 15 1 0 -1.418741 1.135007 2.240951 16 6 0 -0.724158 -0.770607 1.451633 17 1 0 0.274504 -1.162081 1.728620 18 1 0 -1.419078 -1.135289 2.240701 19 8 0 1.682067 -1.166875 -0.175469 20 8 0 1.682184 1.166814 -0.175241 21 6 0 2.348840 -0.000118 0.382594 22 1 0 2.202819 -0.000222 1.469977 23 1 0 3.390649 -0.000134 0.035697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357036 0.000000 3 C 2.413801 2.757674 0.000000 4 C 1.445015 2.413799 1.357039 0.000000 5 H 1.085786 2.142388 3.377017 2.179374 0.000000 6 H 2.179376 3.377021 2.142389 1.085785 2.471078 7 C 2.742749 2.329270 3.027899 3.079605 3.353660 8 H 2.632614 2.358504 3.676455 3.331452 2.905025 9 C 3.079637 3.028022 2.329128 2.742702 3.821164 10 H 3.331520 3.676598 2.358461 2.632634 3.945511 11 H 3.413772 3.828456 1.089221 2.143654 4.288256 12 H 2.143654 1.089219 3.828444 3.413770 2.513666 13 C 2.912493 2.551413 1.503467 2.501192 3.995829 14 H 3.831919 3.327865 2.160373 3.365428 4.911219 15 H 3.512759 3.271230 2.107131 3.009760 4.543156 16 C 2.501183 1.503465 2.551412 2.912475 3.486956 17 H 3.365432 2.160366 3.327912 3.831947 4.287017 18 H 3.009709 2.107131 3.271166 3.512656 3.876787 19 O 3.781053 2.904067 3.855939 4.203364 4.469233 20 O 4.203427 3.856099 2.903971 3.781041 5.073548 21 C 4.571319 3.808914 3.808781 4.571278 5.420823 22 H 4.808293 3.893716 3.893592 4.808251 5.755788 23 H 5.523765 4.789828 4.789702 5.523729 6.295472 6 7 8 9 10 6 H 0.000000 7 C 3.821150 0.000000 8 H 3.945479 1.070798 0.000000 9 C 3.353619 1.357440 2.249912 0.000000 10 H 2.905034 2.249908 2.884462 1.070801 0.000000 11 H 2.513660 3.700092 4.437042 2.657054 2.365965 12 H 4.288264 2.657214 2.366043 3.700221 4.437176 13 C 3.486960 3.200213 3.960305 2.854775 3.352592 14 H 4.287020 3.342850 4.283895 2.832102 3.413265 15 H 3.876819 4.290498 4.987477 3.914895 4.280951 16 C 3.995806 2.854881 3.352604 3.200325 3.960447 17 H 4.911255 2.832297 3.413334 3.343093 4.284153 18 H 4.543027 3.915030 4.281005 4.290580 4.987563 19 O 5.073505 1.406317 2.064478 2.268387 3.315642 20 O 4.469210 2.268388 3.315649 1.406324 2.064476 21 C 5.420786 2.291077 3.248402 2.291080 3.248398 22 H 5.755743 3.007114 3.952790 3.007109 3.952791 23 H 6.295442 2.991787 3.824307 2.991799 3.824299 11 12 13 14 15 11 H 0.000000 12 H 4.884779 0.000000 13 C 2.196529 3.514492 0.000000 14 H 2.458189 4.170417 1.107835 0.000000 15 H 2.586384 4.216603 1.112895 1.769499 0.000000 16 C 3.514504 2.196532 1.540899 2.192647 2.176427 17 H 4.170499 2.458149 2.192640 2.323569 2.899341 18 H 4.216535 2.586451 2.176427 2.899396 2.270296 19 O 4.494082 2.966207 3.491351 3.320803 4.555520 20 O 2.966065 4.494249 2.931546 2.367688 3.931250 21 C 4.146827 4.146988 3.343476 2.731870 4.351628 22 H 4.259825 4.259982 3.026571 2.265788 3.872834 23 H 5.012067 5.012219 4.419153 3.731531 5.411278 16 17 18 19 20 16 C 0.000000 17 H 1.107836 0.000000 18 H 1.112896 1.769510 0.000000 19 O 2.931622 2.367871 3.931409 0.000000 20 O 3.491532 3.321145 4.555687 2.333690 0.000000 21 C 3.343623 2.732181 4.351825 1.455109 1.455108 22 H 3.026718 2.266101 3.873053 2.083208 2.083212 23 H 4.419292 3.731819 5.411479 2.079695 2.079692 21 22 23 21 C 0.000000 22 H 1.097143 0.000000 23 H 1.098046 1.862283 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715611 1.0762535 1.0051438 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9595773850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000089 0.000000 0.000228 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) = -0.190813205496E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000473893 -0.002342492 0.000844634 2 6 -0.019020019 -0.006147194 0.010560154 3 6 -0.019024098 0.006148446 0.010565006 4 6 -0.000473539 0.002342784 0.000845216 5 1 0.000604888 0.000229781 -0.000582699 6 1 0.000604975 -0.000229779 -0.000582910 7 6 0.017180034 0.002091703 -0.014501812 8 1 -0.000355736 -0.000059389 0.000759668 9 6 0.017186361 -0.002090869 -0.014508763 10 1 -0.000355603 0.000059072 0.000759589 11 1 -0.001324541 0.000518399 0.000853007 12 1 -0.001324764 -0.000518339 0.000852900 13 6 -0.001406555 0.000175121 0.000215925 14 1 0.000108053 -0.000027614 -0.000897013 15 1 0.000729498 -0.000180985 0.000765893 16 6 -0.001402452 -0.000174826 0.000214385 17 1 0.000108569 0.000028163 -0.000897279 18 1 0.000730056 0.000180271 0.000765863 19 8 0.002657615 -0.000464651 0.001310351 20 8 0.002656222 0.000463153 0.001310523 21 6 0.002296921 -0.000000738 0.001173761 22 1 0.000125235 0.000000029 0.000068854 23 1 0.000172772 -0.000000047 0.000104748 ------------------------------------------------------------------- Cartesian Forces: Max 0.019024098 RMS 0.005512179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013800 at pt 46 Maximum DWI gradient std dev = 0.022418224 at pt 29 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.28793 # 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 -2.039762 -0.724458 -0.674402 2 6 0 -1.210813 -1.383868 0.168460 3 6 0 -1.210592 1.383887 0.168736 4 6 0 -2.039669 0.724776 -0.674237 5 1 0 -2.597159 -1.233706 -1.454559 6 1 0 -2.597030 1.234275 -1.454255 7 6 0 0.694275 -0.676544 -1.044702 8 1 0 0.287175 -1.442839 -1.670018 9 6 0 0.694323 0.676746 -1.044552 10 1 0 0.287321 1.443201 -1.669740 11 1 0 -0.999154 2.446830 0.059917 12 1 0 -0.999493 -2.446809 0.059406 13 6 0 -0.725280 0.770408 1.452022 14 1 0 0.275934 1.161218 1.720729 15 1 0 -1.412611 1.133692 2.248663 16 6 0 -0.725463 -0.770722 1.451889 17 1 0 0.275643 -1.161808 1.720597 18 1 0 -1.412945 -1.133979 2.248412 19 8 0 1.683823 -1.167165 -0.174640 20 8 0 1.683940 1.167103 -0.174411 21 6 0 2.350785 -0.000119 0.383594 22 1 0 2.204009 -0.000221 1.470729 23 1 0 3.392525 -0.000135 0.036714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353659 0.000000 3 C 2.417338 2.767754 0.000000 4 C 1.449234 2.417337 1.353661 0.000000 5 H 1.085665 2.139788 3.377787 2.180676 0.000000 6 H 2.180677 3.377791 2.139788 1.085665 2.467981 7 C 2.759417 2.366734 3.057176 3.094413 3.363325 8 H 2.630961 2.372223 3.689810 3.332316 2.899920 9 C 3.094448 3.057299 2.366605 2.759375 3.827765 10 H 3.332381 3.689946 2.372183 2.630977 3.941111 11 H 3.417479 3.838076 1.089218 2.141758 4.288777 12 H 2.141758 1.089217 3.838065 3.417477 2.513214 13 C 2.912760 2.554247 1.502900 2.500136 3.996076 14 H 3.828169 3.331279 2.160560 3.359815 4.906402 15 H 3.519993 3.272014 2.104639 3.017244 4.552097 16 C 2.500128 1.502899 2.554246 2.912742 3.487842 17 H 3.359821 2.160554 3.331325 3.828197 4.282496 18 H 3.017192 2.104638 3.271949 3.519891 3.888997 19 O 3.782967 2.922943 3.873423 4.206356 4.468716 20 O 4.206418 3.873578 2.922851 3.782954 5.072521 21 C 4.573940 3.827012 3.826883 4.573900 5.420580 22 H 4.809958 3.907863 3.907741 4.809917 5.755867 23 H 5.526308 4.808617 4.808496 5.526272 6.294594 6 7 8 9 10 6 H 0.000000 7 C 3.827748 0.000000 8 H 3.941082 1.069560 0.000000 9 C 3.363288 1.353290 2.247136 0.000000 10 H 2.899925 2.247132 2.886040 1.069562 0.000000 11 H 2.513208 3.720665 4.447116 2.687176 2.377815 12 H 4.288784 2.687330 2.377893 3.720798 4.447248 13 C 3.487846 3.215966 3.958618 2.873488 3.350136 14 H 4.282497 3.346638 4.275324 2.838405 3.402193 15 H 3.889031 4.308384 4.988370 3.936145 4.282458 16 C 3.996054 2.873586 3.350146 3.216081 3.958757 17 H 4.906439 2.838593 3.402261 3.346883 4.275581 18 H 4.551969 3.936270 4.282510 4.308471 4.988454 19 O 5.072478 1.406031 2.064650 2.266245 3.316558 20 O 4.468693 2.266247 3.316563 1.406036 2.064651 21 C 5.420543 2.289454 3.249192 2.289456 3.249190 22 H 5.755822 3.010664 3.952175 3.010660 3.952177 23 H 6.294564 2.984551 3.825903 2.984560 3.825899 11 12 13 14 15 11 H 0.000000 12 H 4.893639 0.000000 13 C 2.196214 3.516398 0.000000 14 H 2.457019 4.171878 1.107865 0.000000 15 H 2.585708 4.217049 1.113120 1.769366 0.000000 16 C 3.516409 2.196217 1.541129 2.192592 2.175733 17 H 4.171958 2.456981 2.192586 2.323026 2.897995 18 H 4.216981 2.585771 2.175732 2.898050 2.267672 19 O 4.507144 2.982021 3.493422 3.316013 4.555682 20 O 2.981879 4.507310 2.933767 2.360946 3.932051 21 C 4.161059 4.161220 3.346255 2.727937 4.350535 22 H 4.270679 4.270837 3.029018 2.264711 3.869222 23 H 5.027427 5.027579 4.421895 3.727974 5.409955 16 17 18 19 20 16 C 0.000000 17 H 1.107865 0.000000 18 H 1.113120 1.769376 0.000000 19 O 2.933841 2.361127 3.932207 0.000000 20 O 3.493599 3.316350 4.555847 2.334268 0.000000 21 C 3.346398 2.728243 4.350730 1.455493 1.455493 22 H 3.029163 2.265019 3.869439 2.083168 2.083171 23 H 4.422030 3.728257 5.410153 2.079974 2.079972 21 22 23 21 C 0.000000 22 H 1.096999 0.000000 23 H 1.097975 1.862517 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644886 1.0706143 1.0006713 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5562065732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000027 0.000000 0.000158 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) = -0.225309007501E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001248028 -0.001077507 0.000373361 2 6 -0.017360226 -0.006010216 0.010558777 3 6 -0.017363730 0.006011478 0.010563601 4 6 -0.001248293 0.001077742 0.000373440 5 1 0.000531892 0.000207897 -0.000697153 6 1 0.000531963 -0.000207815 -0.000697408 7 6 0.016739602 0.000529994 -0.013956285 8 1 -0.000408890 -0.000374557 0.000393010 9 6 0.016744795 -0.000529399 -0.013962012 10 1 -0.000408483 0.000374425 0.000393071 11 1 -0.001627395 0.000561412 0.001036944 12 1 -0.001627579 -0.000561432 0.001036784 13 6 -0.001911647 0.000218413 0.000493540 14 1 0.000095486 -0.000019931 -0.001046203 15 1 0.000802058 -0.000199810 0.000923544 16 6 -0.001908082 -0.000218132 0.000492155 17 1 0.000096174 0.000020515 -0.001046415 18 1 0.000802623 0.000199037 0.000923544 19 8 0.002994598 -0.000344091 0.001191440 20 8 0.002993556 0.000342710 0.001191297 21 6 0.002393649 -0.000000733 0.001233141 22 1 0.000146415 0.000000036 0.000096776 23 1 0.000239543 -0.000000037 0.000131051 ------------------------------------------------------------------- Cartesian Forces: Max 0.017363730 RMS 0.005257092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009699 at pt 33 Maximum DWI gradient std dev = 0.037567615 at pt 59 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25749 NET REACTION COORDINATE UP TO THIS POINT = 1.54542 # 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 -2.040907 -0.724862 -0.674704 2 6 0 -1.225093 -1.388829 0.177404 3 6 0 -1.224874 1.388848 0.177684 4 6 0 -2.040814 0.725180 -0.674540 5 1 0 -2.587334 -1.230429 -1.466170 6 1 0 -2.587204 1.230999 -1.465869 7 6 0 0.707738 -0.676827 -1.056127 8 1 0 0.278609 -1.449064 -1.660839 9 6 0 0.707791 0.677030 -1.055982 10 1 0 0.278770 1.449427 -1.660565 11 1 0 -1.022207 2.453791 0.074595 12 1 0 -1.022551 -2.453772 0.074083 13 6 0 -0.727100 0.770578 1.452611 14 1 0 0.278870 1.160931 1.705840 15 1 0 -1.400919 1.131446 2.262218 16 6 0 -0.727279 -0.770892 1.452476 17 1 0 0.278591 -1.161510 1.705701 18 1 0 -1.401242 -1.131746 2.261969 19 8 0 1.686045 -1.167318 -0.174024 20 8 0 1.686161 1.167255 -0.173795 21 6 0 2.352996 -0.000119 0.384632 22 1 0 2.205968 -0.000221 1.471788 23 1 0 3.395370 -0.000135 0.038700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353696 0.000000 3 C 2.420795 2.777677 0.000000 4 C 1.450043 2.420794 1.353698 0.000000 5 H 1.086553 2.140590 3.379226 2.179396 0.000000 6 H 2.179398 3.379229 2.140590 1.086553 2.461427 7 C 2.775400 2.400913 3.086145 3.108982 3.366321 8 H 2.622420 2.375686 3.700591 3.328640 2.880856 9 C 3.109022 3.086269 2.400794 2.775364 3.829426 10 H 3.328717 3.700733 2.375662 2.622450 3.928609 11 H 3.420970 3.849345 1.088946 2.141695 4.289179 12 H 2.141695 1.088945 3.849337 3.420969 2.513462 13 C 2.913400 2.556792 1.501824 2.500535 3.997972 14 H 3.821593 3.331560 2.156027 3.352166 4.898507 15 H 3.532843 3.275538 2.107731 3.032996 4.570219 16 C 2.500527 1.501824 2.556790 2.913383 3.491343 17 H 3.352173 2.156022 3.331602 3.821621 4.275399 18 H 3.032949 2.107732 3.275476 3.532749 3.913512 19 O 3.786373 2.940628 3.889875 4.209696 4.464907 20 O 4.209757 3.890026 2.940538 3.786359 5.067729 21 C 4.577535 3.843719 3.843593 4.577495 5.417194 22 H 4.813365 3.921204 3.921083 4.813324 5.755064 23 H 5.530577 4.826633 4.826514 5.530541 6.290549 6 7 8 9 10 6 H 0.000000 7 C 3.829403 0.000000 8 H 3.928566 1.070597 0.000000 9 C 3.366285 1.353857 2.251738 0.000000 10 H 2.880872 2.251736 2.898491 1.070596 0.000000 11 H 2.513457 3.751268 4.464989 2.725432 2.389993 12 H 4.289187 2.725584 2.390065 3.751406 4.465131 13 C 3.491347 3.232261 3.953711 2.891488 3.341328 14 H 4.275398 3.345107 4.259882 2.836511 3.378744 15 H 3.913543 4.327551 4.987005 3.957727 4.279099 16 C 3.997953 2.891576 3.341326 3.232378 3.953855 17 H 4.898544 2.836685 3.378798 3.345346 4.260133 18 H 4.570104 3.957842 4.279137 4.327643 4.987100 19 O 5.067686 1.405621 2.066609 2.266374 3.322285 20 O 4.464881 2.266375 3.322292 1.405625 2.066604 21 C 5.417156 2.289234 3.253686 2.289236 3.253679 22 H 5.755018 3.015434 3.953126 3.015432 3.953126 23 H 6.290517 2.979919 3.834321 2.979927 3.834309 11 12 13 14 15 11 H 0.000000 12 H 4.907563 0.000000 13 C 2.195273 3.519099 0.000000 14 H 2.454638 4.174015 1.108366 0.000000 15 H 2.584127 4.217212 1.113428 1.769779 0.000000 16 C 3.519107 2.195276 1.541470 2.192822 2.174479 17 H 4.174085 2.454605 2.192814 2.322441 2.896223 18 H 4.217149 2.584183 2.174480 2.896277 2.263191 19 O 4.528672 3.008822 3.496376 3.306776 4.555100 20 O 3.008676 4.528841 2.937069 2.348092 3.932621 21 C 4.184470 4.184635 3.349857 2.719489 4.347142 22 H 4.288990 4.289152 3.032719 2.262025 3.862005 23 H 5.053516 5.053673 4.425821 3.720214 5.406375 16 17 18 19 20 16 C 0.000000 17 H 1.108368 0.000000 18 H 1.113428 1.769790 0.000000 19 O 2.937139 2.348260 3.932768 0.000000 20 O 3.496550 3.307099 4.555262 2.334573 0.000000 21 C 3.349995 2.719780 4.347329 1.455772 1.455772 22 H 3.032860 2.262320 3.862214 2.083539 2.083542 23 H 4.425953 3.720483 5.406565 2.080711 2.080709 21 22 23 21 C 0.000000 22 H 1.097053 0.000000 23 H 1.098277 1.862369 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8567578 1.0649457 0.9961728 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1202250960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000144 0.000000 0.000331 Rot= 1.000000 0.000000 -0.000064 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) = -0.257694586871E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226227 -0.002730653 0.000954663 2 6 -0.018742516 -0.004400284 0.009061291 3 6 -0.018745839 0.004401448 0.009064550 4 6 0.000226778 0.002731014 0.000955131 5 1 0.000416950 0.000152342 -0.000070446 6 1 0.000417072 -0.000152527 -0.000070490 7 6 0.015218107 0.003028891 -0.013079811 8 1 0.000562293 0.000460160 0.000285266 9 6 0.015223136 -0.003028852 -0.013084453 10 1 0.000561325 -0.000459728 0.000284473 11 1 -0.001476654 0.000491290 0.000863783 12 1 -0.001476710 -0.000490951 0.000863621 13 6 -0.001713124 0.000183159 0.000878567 14 1 0.000061480 -0.000136696 -0.000786036 15 1 0.000815132 -0.000060877 0.000524463 16 6 -0.001708449 -0.000183225 0.000877019 17 1 0.000061591 0.000137170 -0.000786306 18 1 0.000815587 0.000060273 0.000524351 19 8 0.003292482 -0.000199995 0.000793866 20 8 0.003292196 0.000198712 0.000793800 21 6 0.002478521 -0.000000564 0.001019959 22 1 0.000094109 0.000000001 0.000015910 23 1 0.000100307 -0.000000109 0.000116827 ------------------------------------------------------------------- Cartesian Forces: Max 0.018745839 RMS 0.005100904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000026346 at pt 28 Maximum DWI gradient std dev = 0.088805468 at pt 29 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25677 NET REACTION COORDINATE UP TO THIS POINT = 1.80219 # 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 -2.040999 -0.727604 -0.673175 2 6 0 -1.242125 -1.393011 0.185674 3 6 0 -1.241910 1.393032 0.185958 4 6 0 -2.040905 0.727922 -0.673010 5 1 0 -2.589352 -1.230697 -1.463447 6 1 0 -2.589222 1.231266 -1.463146 7 6 0 0.722619 -0.673557 -1.068379 8 1 0 0.290038 -1.443955 -1.667454 9 6 0 0.722675 0.673760 -1.068238 10 1 0 0.290177 1.444317 -1.667177 11 1 0 -1.035334 2.457368 0.081830 12 1 0 -1.035674 -2.457346 0.081314 13 6 0 -0.728708 0.770648 1.453229 14 1 0 0.278858 1.159978 1.700528 15 1 0 -1.396603 1.131721 2.267310 16 6 0 -0.728884 -0.770961 1.453094 17 1 0 0.278578 -1.160558 1.700394 18 1 0 -1.396929 -1.132023 2.267057 19 8 0 1.688104 -1.167497 -0.173371 20 8 0 1.688220 1.167433 -0.173143 21 6 0 2.355113 -0.000120 0.385633 22 1 0 2.206742 -0.000221 1.472326 23 1 0 3.397131 -0.000137 0.039662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348550 0.000000 3 C 2.423582 2.786043 0.000000 4 C 1.455527 2.423581 1.348551 0.000000 5 H 1.085505 2.135641 3.379362 2.182149 0.000000 6 H 2.182149 3.379364 2.135641 1.085505 2.461963 7 C 2.792256 2.439362 3.115048 3.123704 3.381662 8 H 2.633530 2.405038 3.718937 3.337554 2.894475 9 C 3.123747 3.115169 2.439252 2.792224 3.840921 10 H 3.337613 3.719064 2.405000 2.633540 3.935593 11 H 3.424244 3.857326 1.089187 2.138209 4.290067 12 H 2.138210 1.089185 3.857317 3.424242 2.510950 13 C 2.913497 2.559631 1.502237 2.498916 3.996796 14 H 3.818268 3.335554 2.158929 3.346888 4.894149 15 H 3.538190 3.275872 2.103388 3.037048 4.574081 16 C 2.498909 1.502236 2.559628 2.913481 3.489829 17 H 3.346896 2.158923 3.335599 3.818299 4.270811 18 H 3.036997 2.103386 3.275807 3.538093 3.917687 19 O 3.788076 2.960746 3.907737 4.212809 4.468212 20 O 4.212870 3.907883 2.960660 3.788061 5.070851 21 C 4.579968 3.862674 3.862552 4.579928 5.420438 22 H 4.814101 3.935737 3.935619 4.814059 5.756331 23 H 5.532685 4.846041 4.845928 5.532649 6.293774 6 7 8 9 10 6 H 0.000000 7 C 3.840897 0.000000 8 H 3.935567 1.067489 0.000000 9 C 3.381632 1.347317 2.242979 0.000000 10 H 2.894470 2.242979 2.888272 1.067493 0.000000 11 H 2.510946 3.770420 4.476263 2.755814 2.417080 12 H 4.290074 2.755956 2.417161 3.770556 4.476391 13 C 3.489832 3.248166 3.959921 2.910961 3.350954 14 H 4.270808 3.350465 4.257217 2.845952 3.379706 15 H 3.917723 4.344761 4.996122 3.978309 4.292217 16 C 3.996777 2.911043 3.350962 3.248285 3.960055 17 H 4.894188 2.846128 3.379770 3.350711 4.257469 18 H 4.573960 3.978418 4.292265 4.344855 4.996204 19 O 5.070809 1.406121 2.064777 2.263419 3.317714 20 O 4.468187 2.263421 3.317714 1.406124 2.064783 21 C 5.420401 2.287510 3.250286 2.287511 3.250291 22 H 5.756286 3.018473 3.951752 3.018471 3.951758 23 H 6.293744 2.972248 3.827908 2.972253 3.827912 11 12 13 14 15 11 H 0.000000 12 H 4.914715 0.000000 13 C 2.195400 3.520841 0.000000 14 H 2.455709 4.175510 1.108118 0.000000 15 H 2.581507 4.217849 1.113187 1.768957 0.000000 16 C 3.520850 2.195403 1.541609 2.192098 2.174626 17 H 4.175584 2.455674 2.192092 2.320536 2.895197 18 H 4.217784 2.581561 2.174624 2.895252 2.263744 19 O 4.541133 3.024490 3.499030 3.303727 4.556176 20 O 3.024349 4.541296 2.940079 2.344568 3.933601 21 C 4.198413 4.198572 3.353177 2.717647 4.347084 22 H 4.299334 4.299493 3.035040 2.261609 3.859713 23 H 5.068318 5.068468 4.428863 3.718597 5.405867 16 17 18 19 20 16 C 0.000000 17 H 1.108117 0.000000 18 H 1.113187 1.768967 0.000000 19 O 2.940146 2.344740 3.933748 0.000000 20 O 3.499202 3.304054 4.556338 2.334930 0.000000 21 C 3.353313 2.717941 4.347272 1.456075 1.456076 22 H 3.035179 2.261905 3.859924 2.083228 2.083230 23 H 4.428991 3.718868 5.406058 2.080597 2.080596 21 22 23 21 C 0.000000 22 H 1.096775 0.000000 23 H 1.097952 1.862673 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8503876 1.0588301 0.9915193 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7115973931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= 0.000070 0.000000 0.000048 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) = -0.288632919473E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002395607 0.001227727 -0.000663909 2 6 -0.013845489 -0.005392405 0.010341253 3 6 -0.013847944 0.005393266 0.010345547 4 6 -0.002396602 -0.001227381 -0.000664461 5 1 0.000303182 0.000121975 -0.000803089 6 1 0.000303205 -0.000121754 -0.000803410 7 6 0.015084200 -0.002318274 -0.011952170 8 1 -0.000459810 -0.000901321 -0.000324023 9 6 0.015086735 0.002319746 -0.011956192 10 1 -0.000458279 0.000900290 -0.000323019 11 1 -0.001897523 0.000579201 0.001205996 12 1 -0.001897623 -0.000579305 0.001205768 13 6 -0.002557881 0.000256426 0.000842614 14 1 0.000067826 -0.000000233 -0.001146183 15 1 0.000809535 -0.000174178 0.001021894 16 6 -0.002554973 -0.000256097 0.000841354 17 1 0.000068766 0.000000785 -0.001146340 18 1 0.000810032 0.000173387 0.001022028 19 8 0.003425492 -0.000021587 0.000715536 20 8 0.003424960 0.000020351 0.000714838 21 6 0.002473981 -0.000000647 0.001246154 22 1 0.000146024 0.000000040 0.000120676 23 1 0.000307794 -0.000000015 0.000159137 ------------------------------------------------------------------- Cartesian Forces: Max 0.015086735 RMS 0.004647356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000052573 at pt 27 Maximum DWI gradient std dev = 0.105447890 at pt 59 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25654 NET REACTION COORDINATE UP TO THIS POINT = 2.05873 # 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 -2.042961 -0.726066 -0.674745 2 6 0 -1.254550 -1.397437 0.194833 3 6 0 -1.254336 1.397459 0.195119 4 6 0 -2.042867 0.726384 -0.674581 5 1 0 -2.579413 -1.227312 -1.476352 6 1 0 -2.579281 1.227883 -1.476057 7 6 0 0.734975 -0.676488 -1.078757 8 1 0 0.285120 -1.451677 -1.662639 9 6 0 0.735034 0.676693 -1.078619 10 1 0 0.285280 1.452036 -1.662366 11 1 0 -1.070688 2.467074 0.103811 12 1 0 -1.071033 -2.467054 0.103293 13 6 0 -0.731355 0.770870 1.454361 14 1 0 0.282663 1.159276 1.680137 15 1 0 -1.380285 1.129588 2.285484 16 6 0 -0.731527 -0.771184 1.454224 17 1 0 0.282398 -1.159843 1.679994 18 1 0 -1.380597 -1.129907 2.285235 19 8 0 1.690995 -1.167421 -0.173177 20 8 0 1.691111 1.167356 -0.172949 21 6 0 2.357673 -0.000120 0.386727 22 1 0 2.209127 -0.000220 1.473615 23 1 0 3.401103 -0.000137 0.042876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352219 0.000000 3 C 2.426510 2.794897 0.000000 4 C 1.452450 2.426508 1.352221 0.000000 5 H 1.087016 2.139407 3.382170 2.178910 0.000000 6 H 2.178911 3.382172 2.139408 1.087016 2.455195 7 C 2.807598 2.469819 3.143466 3.138123 3.383291 8 H 2.631046 2.413240 3.733466 3.337624 2.879339 9 C 3.138168 3.143587 2.469717 2.807570 3.843044 10 H 3.337698 3.733599 2.413223 2.631076 3.926828 11 H 3.427477 3.869953 1.089100 2.140333 4.292045 12 H 2.140334 1.089100 3.869948 3.427477 2.511464 13 C 2.914485 2.561582 1.500604 2.500888 3.999641 14 H 3.809004 3.332557 2.150436 3.337692 4.883719 15 H 3.556058 3.282148 2.111219 3.059996 4.598293 16 C 2.500881 1.500604 2.561579 2.914470 3.494426 17 H 3.337702 2.150434 3.332597 3.809034 4.261108 18 H 3.059951 2.111218 3.282089 3.555971 3.949201 19 O 3.793256 2.977344 3.922910 4.216590 4.465225 20 O 4.216650 3.923053 2.977260 3.793242 5.066623 21 C 4.584681 3.877818 3.877699 4.584642 5.417738 22 H 4.818978 3.947728 3.947611 4.818937 5.756577 23 H 5.538933 4.863192 4.863081 5.538898 6.291310 6 7 8 9 10 6 H 0.000000 7 C 3.843016 0.000000 8 H 3.926786 1.069675 0.000000 9 C 3.383260 1.353181 2.252434 0.000000 10 H 2.879352 2.252430 2.903713 1.069671 0.000000 11 H 2.511459 3.813249 4.507235 2.804324 2.447107 12 H 4.292052 2.804466 2.447173 3.813389 4.507372 13 C 3.494430 3.265219 3.960887 2.928336 3.348361 14 H 4.261102 3.344564 4.241607 2.836946 3.355301 15 H 3.949233 4.365130 5.002417 3.999610 4.296929 16 C 3.999626 2.928410 3.348354 3.265339 3.961027 17 H 4.883759 2.837105 3.355350 3.344800 4.241850 18 H 4.598188 3.999709 4.296959 4.365227 5.002512 19 O 5.066580 1.405369 2.067796 2.265931 3.324947 20 O 4.465199 2.265931 3.324954 1.405372 2.067792 21 C 5.417700 2.288726 3.256131 2.288727 3.256125 22 H 5.756531 3.024081 3.955328 3.024080 3.955327 23 H 6.291278 2.970479 3.837329 2.970484 3.837318 11 12 13 14 15 11 H 0.000000 12 H 4.934128 0.000000 13 C 2.194593 3.524900 0.000000 14 H 2.454934 4.179617 1.109084 0.000000 15 H 2.577677 4.218226 1.113802 1.769950 0.000000 16 C 3.524905 2.194597 1.542054 2.192326 2.173664 17 H 4.179679 2.454906 2.192318 2.319119 2.893549 18 H 4.218166 2.577725 2.173665 2.893603 2.259495 19 O 4.573091 3.065009 3.503375 3.291153 4.555659 20 O 3.064864 4.573257 2.945111 2.327599 3.934310 21 C 4.233291 4.233453 3.358030 2.706063 4.342103 22 H 4.326787 4.326950 3.039965 2.257951 3.849607 23 H 5.107617 5.107771 4.434405 3.708035 5.400670 16 17 18 19 20 16 C 0.000000 17 H 1.109086 0.000000 18 H 1.113802 1.769962 0.000000 19 O 2.945174 2.327756 3.934448 0.000000 20 O 3.503541 3.291463 4.555818 2.334777 0.000000 21 C 3.358161 2.706338 4.342283 1.456208 1.456209 22 H 3.040099 2.258230 3.849810 2.083925 2.083927 23 H 4.434528 3.708287 5.400853 2.081754 2.081752 21 22 23 21 C 0.000000 22 H 1.096992 0.000000 23 H 1.098626 1.862209 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8421188 1.0527617 0.9868162 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2068694599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000204 0.000000 0.000398 Rot= 1.000000 0.000000 -0.000101 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) = -0.316358872226E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001243172 -0.003684664 0.001566634 2 6 -0.018165874 -0.002508473 0.006948019 3 6 -0.018169134 0.002509531 0.006949836 4 6 0.001244096 0.003684949 0.001567573 5 1 0.000290241 0.000078099 0.000206454 6 1 0.000290403 -0.000078331 0.000206521 7 6 0.013155748 0.005176744 -0.011028946 8 1 0.000702605 0.000467896 0.000057873 9 6 0.013159451 -0.005177947 -0.011031705 10 1 0.000701257 -0.000466402 0.000056487 11 1 -0.001242939 0.000145566 0.000688503 12 1 -0.001242970 -0.000145069 0.000688443 13 6 -0.001639226 0.000121550 0.001341582 14 1 0.000008783 -0.000203242 -0.000549963 15 1 0.000811836 0.000011327 0.000062146 16 6 -0.001634713 -0.000121987 0.001340180 17 1 0.000008552 0.000203707 -0.000550369 18 1 0.000812350 -0.000011728 0.000062075 19 8 0.003609390 -0.000034830 0.000266907 20 8 0.003609607 0.000033833 0.000266459 21 6 0.002458578 -0.000000461 0.000816517 22 1 0.000023084 0.000000001 -0.000049107 23 1 -0.000034294 -0.000000070 0.000117882 ------------------------------------------------------------------- Cartesian Forces: Max 0.018169134 RMS 0.004658386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0223339590 Current lowest Hessian eigenvalue = 0.0003117763 Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000090342 at pt 27 Maximum DWI gradient std dev = 0.148302879 at pt 29 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25579 NET REACTION COORDINATE UP TO THIS POINT = 2.31452 # 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 -2.043004 -0.728894 -0.673072 2 6 0 -1.272366 -1.400836 0.203249 3 6 0 -1.272154 1.400860 0.203538 4 6 0 -2.042910 0.729212 -0.672907 5 1 0 -2.579359 -1.227269 -1.475579 6 1 0 -2.579227 1.227839 -1.475283 7 6 0 0.750104 -0.672715 -1.090991 8 1 0 0.291455 -1.449540 -1.665607 9 6 0 0.750166 0.672919 -1.090856 10 1 0 0.291608 1.449901 -1.665334 11 1 0 -1.083971 2.469571 0.111468 12 1 0 -1.084314 -2.469549 0.110948 13 6 0 -0.733329 0.770910 1.455411 14 1 0 0.282208 1.158239 1.674409 15 1 0 -1.375739 1.130307 2.289849 16 6 0 -0.733497 -0.771224 1.455273 17 1 0 0.281945 -1.158804 1.674265 18 1 0 -1.376048 -1.130630 2.289599 19 8 0 1.693643 -1.167459 -0.172942 20 8 0 1.693759 1.167394 -0.172714 21 6 0 2.360130 -0.000121 0.387700 22 1 0 2.209540 -0.000220 1.473994 23 1 0 3.403057 -0.000138 0.044057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346599 0.000000 3 C 2.428683 2.801696 0.000000 4 C 1.458106 2.428682 1.346600 0.000000 5 H 1.086311 2.134671 3.381609 2.181715 0.000000 6 H 2.181715 3.381611 2.134670 1.086311 2.455108 7 C 2.824759 2.509104 3.172546 3.152954 3.397170 8 H 2.637072 2.437320 3.750114 3.343901 2.885669 9 C 3.153001 3.172665 2.509010 2.824734 3.852851 10 H 3.343970 3.750242 2.437301 2.637096 3.930101 11 H 3.430076 3.876076 1.089051 2.136271 4.292031 12 H 2.136271 1.089050 3.876070 3.430075 2.509081 13 C 2.914636 2.564167 1.501451 2.499296 3.998906 14 H 3.805068 3.336147 2.153687 3.331686 4.878692 15 H 3.561007 3.281962 2.106329 3.063318 4.602750 16 C 2.499290 1.501451 2.564164 2.914622 3.493576 17 H 3.331696 2.153683 3.336186 3.805098 4.255968 18 H 3.063273 2.106328 3.281902 3.560921 3.953967 19 O 3.795392 2.998865 3.941313 4.220090 4.467548 20 O 4.220149 3.941453 2.998785 3.795377 5.068668 21 C 4.587367 3.897570 3.897455 4.587328 5.419986 22 H 4.819231 3.962346 3.962232 4.819190 5.756664 23 H 5.541203 4.883326 4.883219 5.541168 6.293206 6 7 8 9 10 6 H 0.000000 7 C 3.852821 0.000000 8 H 3.930063 1.069579 0.000000 9 C 3.397142 1.345634 2.246238 0.000000 10 H 2.885675 2.246238 2.899441 1.069580 0.000000 11 H 2.509077 3.831931 4.517656 2.835065 2.467583 12 H 4.292036 2.835200 2.467652 3.832069 4.517790 13 C 3.493579 3.281583 3.965013 2.948531 3.354187 14 H 4.255962 3.349441 4.237488 2.846263 3.352467 15 H 3.954000 4.381800 5.008071 4.019682 4.304144 16 C 3.998891 2.948599 3.354181 3.281703 3.965151 17 H 4.878731 2.846419 3.352516 3.349677 4.237730 18 H 4.602646 4.019776 4.304175 4.381900 5.008164 19 O 5.068625 1.406361 2.067305 2.262677 3.323178 20 O 4.467521 2.262679 3.323180 1.406363 2.067305 21 C 5.419948 2.287158 3.255196 2.287159 3.255195 22 H 5.756618 3.026772 3.954323 3.026772 3.954326 23 H 6.293174 2.962913 3.834812 2.962915 3.834807 11 12 13 14 15 11 H 0.000000 12 H 4.939120 0.000000 13 C 2.194215 3.525812 0.000000 14 H 2.455366 4.180028 1.108737 0.000000 15 H 2.573732 4.217997 1.112719 1.768710 0.000000 16 C 3.525818 2.194217 1.542134 2.191462 2.173663 17 H 4.180091 2.455336 2.191454 2.317042 2.892557 18 H 4.217938 2.573778 2.173663 2.892609 2.260937 19 O 4.585195 3.081083 3.506993 3.288423 4.556992 20 O 3.080942 4.585357 2.949363 2.324742 3.935404 21 C 4.247059 4.247218 3.362140 2.704659 4.341976 22 H 4.336307 4.336467 3.042280 2.257610 3.846809 23 H 5.122247 5.122398 4.438031 3.706694 5.399849 16 17 18 19 20 16 C 0.000000 17 H 1.108737 0.000000 18 H 1.112719 1.768720 0.000000 19 O 2.949423 2.324896 3.935539 0.000000 20 O 3.507157 3.288730 4.557149 2.334852 0.000000 21 C 3.362268 2.704931 4.342154 1.456435 1.456436 22 H 3.042411 2.257886 3.847009 2.083505 2.083507 23 H 4.438151 3.706943 5.400029 2.081303 2.081302 21 22 23 21 C 0.000000 22 H 1.096683 0.000000 23 H 1.098083 1.862579 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8362502 1.0463587 0.9820218 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8040907592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000061 0.000000 0.000140 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) = -0.344334724465E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001941037 0.001116637 -0.000884420 2 6 -0.012383991 -0.003852852 0.008834553 3 6 -0.012385543 0.003853716 0.008837448 4 6 -0.001941722 -0.001116155 -0.000885133 5 1 0.000160231 0.000083108 -0.000314342 6 1 0.000160262 -0.000083064 -0.000314509 7 6 0.012089276 -0.002740269 -0.010105521 8 1 0.000631215 0.000244404 -0.000142483 9 6 0.012091672 0.002740785 -0.010107305 10 1 0.000631165 -0.000244471 -0.000142653 11 1 -0.001741604 0.000468841 0.001061063 12 1 -0.001741551 -0.000469056 0.001060831 13 6 -0.002541945 0.000146434 0.000995312 14 1 0.000038078 -0.000033668 -0.000925231 15 1 0.000629503 -0.000032165 0.000904146 16 6 -0.002538593 -0.000146242 0.000994153 17 1 0.000038676 0.000034078 -0.000925411 18 1 0.000629959 0.000031533 0.000904085 19 8 0.003656641 0.000215949 -0.000047177 20 8 0.003656862 -0.000217001 -0.000047841 21 6 0.002416299 -0.000000480 0.001010425 22 1 0.000100979 0.000000019 0.000078666 23 1 0.000285170 -0.000000081 0.000161344 ------------------------------------------------------------------- Cartesian Forces: Max 0.012385543 RMS 0.003953981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000033255 at pt 27 Maximum DWI gradient std dev = 0.071607970 at pt 59 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25725 NET REACTION COORDINATE UP TO THIS POINT = 2.57177 # 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 -2.044793 -0.728106 -0.674124 2 6 0 -1.286669 -1.404611 0.212620 3 6 0 -1.286459 1.404636 0.212913 4 6 0 -2.044700 0.728426 -0.673960 5 1 0 -2.576861 -1.226303 -1.479755 6 1 0 -2.576728 1.226873 -1.479462 7 6 0 0.763248 -0.674752 -1.101628 8 1 0 0.302443 -1.448077 -1.672272 9 6 0 0.763312 0.674957 -1.101496 10 1 0 0.302591 1.448438 -1.671999 11 1 0 -1.112378 2.476388 0.128414 12 1 0 -1.112721 -2.476367 0.127891 13 6 0 -0.736565 0.771060 1.456975 14 1 0 0.283475 1.157250 1.660403 15 1 0 -1.364786 1.129809 2.303345 16 6 0 -0.736730 -0.771374 1.456835 17 1 0 0.283221 -1.157808 1.660256 18 1 0 -1.365088 -1.130142 2.303094 19 8 0 1.697189 -1.167284 -0.173197 20 8 0 1.697305 1.167218 -0.172970 21 6 0 2.363026 -0.000122 0.388721 22 1 0 2.210976 -0.000220 1.474822 23 1 0 3.406895 -0.000139 0.046939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348602 0.000000 3 C 2.431150 2.809247 0.000000 4 C 1.456532 2.431148 1.348604 0.000000 5 H 1.086433 2.135538 3.384094 2.180244 0.000000 6 H 2.180244 3.384095 2.135538 1.086432 2.453175 7 C 2.840897 2.542066 3.202057 3.168024 3.406393 8 H 2.650315 2.465762 3.770477 3.353038 2.894242 9 C 3.168073 3.202175 2.541980 2.840876 3.861945 10 H 3.353104 3.770600 2.465743 2.650335 3.934773 11 H 3.432528 3.885823 1.089081 2.137381 4.294279 12 H 2.137382 1.089080 3.885819 3.432527 2.508164 13 C 2.915569 2.566044 1.500497 2.500783 4.000066 14 H 3.798081 3.335350 2.149680 3.324687 4.870671 15 H 3.574854 3.286414 2.109875 3.080217 4.618683 16 C 2.500778 1.500497 2.566040 2.915557 3.495225 17 H 3.324699 2.149677 3.335388 3.798112 4.247873 18 H 3.080173 2.109873 3.286356 3.574772 3.973359 19 O 3.800821 3.018044 3.958031 4.224478 4.469684 20 O 4.224537 3.958167 3.017967 3.800807 5.070022 21 C 4.592218 3.914572 3.914460 4.592180 5.421918 22 H 4.822796 3.974794 3.974681 4.822755 5.758140 23 H 5.547141 4.901993 4.901889 5.547107 6.295999 6 7 8 9 10 6 H 0.000000 7 C 3.861913 0.000000 8 H 3.934737 1.065836 0.000000 9 C 3.406367 1.349708 2.246209 0.000000 10 H 2.894242 2.246211 2.896515 1.065838 0.000000 11 H 2.508161 3.867901 4.543744 2.876812 2.510041 12 H 4.294284 2.876941 2.510110 3.868039 4.543875 13 C 3.495228 3.299433 3.974455 2.967261 3.365882 14 H 4.247865 3.348914 4.230225 2.844457 3.345154 15 H 3.973393 4.402136 5.023014 4.040870 4.322618 16 C 4.000052 2.967322 3.365875 3.299553 3.974588 17 H 4.870711 2.844604 3.345200 3.349147 4.230463 18 H 4.618584 4.040956 4.322647 4.402238 5.023106 19 O 5.069978 1.405994 2.066733 2.264446 3.321644 20 O 4.469657 2.264448 3.321643 1.405996 2.066737 21 C 5.421880 2.288134 3.254269 2.288135 3.254272 22 H 5.758095 3.031337 3.955121 3.031337 3.955126 23 H 6.295967 2.960267 3.832732 2.960268 3.832731 11 12 13 14 15 11 H 0.000000 12 H 4.952754 0.000000 13 C 2.194185 3.528986 0.000000 14 H 2.456730 4.183435 1.109508 0.000000 15 H 2.570468 4.219080 1.113420 1.769433 0.000000 16 C 3.528990 2.194188 1.542434 2.191312 2.173828 17 H 4.183493 2.456704 2.191305 2.315058 2.891830 18 H 4.219023 2.570510 2.173828 2.891881 2.259951 19 O 4.610964 3.114474 3.512521 3.280874 4.559122 20 O 3.114335 4.611125 2.955907 2.315226 3.938266 21 C 4.275429 4.275586 3.367990 2.698373 4.340404 22 H 4.357876 4.358037 3.046833 2.255978 3.840506 23 H 5.153995 5.154143 4.444234 3.701158 5.397878 16 17 18 19 20 16 C 0.000000 17 H 1.109509 0.000000 18 H 1.113420 1.769443 0.000000 19 O 2.955962 2.315372 3.938393 0.000000 20 O 3.512681 3.281174 4.559278 2.334503 0.000000 21 C 3.368113 2.698635 4.340577 1.456489 1.456490 22 H 3.046961 2.256244 3.840702 2.083742 2.083744 23 H 4.444349 3.701396 5.398052 2.081774 2.081774 21 22 23 21 C 0.000000 22 H 1.096692 0.000000 23 H 1.098398 1.862545 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8286071 1.0394687 0.9768650 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2841156004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000008 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000047 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) = -0.368827282996E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020852 -0.001695453 0.001112739 2 6 -0.013532419 -0.001761792 0.006017891 3 6 -0.013534851 0.001762380 0.006019283 4 6 0.000021181 0.001695772 0.001113358 5 1 0.000133853 0.000013129 -0.000203291 6 1 0.000133938 -0.000013126 -0.000203367 7 6 0.011910186 0.003853944 -0.008269036 8 1 -0.000176394 -0.000960219 -0.000801268 9 6 0.011910771 -0.003853205 -0.008271618 10 1 -0.000175582 0.000959667 -0.000800703 11 1 -0.001539160 0.000184237 0.000898811 12 1 -0.001539152 -0.000183920 0.000898685 13 6 -0.002280190 0.000158298 0.001451632 14 1 -0.000114502 -0.000130142 -0.000727155 15 1 0.000738709 -0.000068375 0.000339271 16 6 -0.002277024 -0.000158443 0.001450375 17 1 -0.000114167 0.000130623 -0.000727442 18 1 0.000739203 0.000067866 0.000339355 19 8 0.003636260 0.000082946 -0.000272028 20 8 0.003636590 -0.000083783 -0.000272848 21 6 0.002202265 -0.000000364 0.000705352 22 1 0.000040096 0.000000017 0.000029200 23 1 0.000159535 -0.000000058 0.000172801 ------------------------------------------------------------------- Cartesian Forces: Max 0.013534851 RMS 0.003734403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0007706349 Current lowest Hessian eigenvalue = 0.0003117761 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015741 at pt 25 Maximum DWI gradient std dev = 0.094540087 at pt 29 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25730 NET REACTION COORDINATE UP TO THIS POINT = 2.82907 # 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 -2.045642 -0.729498 -0.673049 2 6 0 -1.302580 -1.407011 0.220637 3 6 0 -1.302373 1.407036 0.220931 4 6 0 -2.045549 0.729818 -0.672884 5 1 0 -2.575175 -1.225570 -1.481944 6 1 0 -2.575042 1.226140 -1.481652 7 6 0 0.778033 -0.672284 -1.113002 8 1 0 0.303770 -1.451890 -1.673453 9 6 0 0.778098 0.672490 -1.112871 10 1 0 0.303929 1.452247 -1.673183 11 1 0 -1.134612 2.480176 0.141491 12 1 0 -1.134954 -2.480154 0.140965 13 6 0 -0.739545 0.771114 1.458411 14 1 0 0.282872 1.156427 1.650293 15 1 0 -1.357376 1.129913 2.311120 16 6 0 -0.739706 -0.771427 1.458270 17 1 0 0.282623 -1.156980 1.650142 18 1 0 -1.357672 -1.130253 2.310870 19 8 0 1.700559 -1.167168 -0.173561 20 8 0 1.700675 1.167101 -0.173334 21 6 0 2.365817 -0.000122 0.389744 22 1 0 2.211507 -0.000220 1.475438 23 1 0 3.410093 -0.000140 0.049636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345303 0.000000 3 C 2.432370 2.814047 0.000000 4 C 1.459316 2.432369 1.345303 0.000000 5 H 1.086648 2.133354 3.383847 2.181427 0.000000 6 H 2.181427 3.383848 2.133353 1.086648 2.451710 7 C 2.858317 2.578249 3.229712 3.183114 3.418516 8 H 2.653751 2.483939 3.787062 3.358614 2.894170 9 C 3.183162 3.229828 2.578167 2.858296 3.870825 10 H 3.358685 3.787187 2.483932 2.653780 3.936562 11 H 3.434452 3.891619 1.089075 2.134658 4.294568 12 H 2.134659 1.089074 3.891615 3.434451 2.506403 13 C 2.915621 2.567746 1.500843 2.499954 4.000246 14 H 3.791650 3.335984 2.149158 3.316729 4.863461 15 H 3.582790 3.287720 2.109197 3.088356 4.628031 16 C 2.499949 1.500843 2.567743 2.915610 3.495719 17 H 3.316741 2.149155 3.336020 3.791680 4.240481 18 H 3.088314 2.109195 3.287664 3.582713 3.984575 19 O 3.804611 3.038381 3.974890 4.228617 4.471820 20 O 4.228675 3.975023 3.038308 3.804597 5.071512 21 C 4.595921 3.932566 3.932456 4.595883 5.423868 22 H 4.824019 3.987780 3.987670 4.823978 5.758465 23 H 5.551511 4.921160 4.921059 5.551477 6.298480 6 7 8 9 10 6 H 0.000000 7 C 3.870792 0.000000 8 H 3.936520 1.070895 0.000000 9 C 3.418490 1.344774 2.247716 0.000000 10 H 2.894181 2.247713 2.904137 1.070891 0.000000 11 H 2.506399 3.894865 4.563344 2.915410 2.533591 12 H 4.294573 2.915536 2.533647 3.895002 4.563475 13 C 3.495721 3.316415 3.979801 2.987383 3.370410 14 H 4.240472 3.350398 4.225049 2.848600 3.336682 15 H 3.984607 4.419559 5.030102 4.061182 4.328800 16 C 4.000234 2.987440 3.370394 3.316533 3.979937 17 H 4.863501 2.848741 3.336720 3.350626 4.225282 18 H 4.627937 4.061265 4.328818 4.419661 5.030200 19 O 5.071468 1.406596 2.069241 2.262207 3.325775 20 O 4.471793 2.262207 3.325780 1.406598 2.069240 21 C 5.423829 2.287161 3.258289 2.287162 3.258286 22 H 5.758419 3.034228 3.957565 3.034229 3.957566 23 H 6.298447 2.954867 3.837428 2.954869 3.837419 11 12 13 14 15 11 H 0.000000 12 H 4.960331 0.000000 13 C 2.193456 3.530263 0.000000 14 H 2.457245 4.184857 1.109334 0.000000 15 H 2.565176 4.218012 1.112459 1.768561 0.000000 16 C 3.530266 2.193459 1.542541 2.190698 2.173468 17 H 4.184912 2.457220 2.190692 2.313407 2.890738 18 H 4.217957 2.565214 2.173468 2.890787 2.260165 19 O 4.630397 3.140540 3.517723 3.276488 4.560831 20 O 3.140404 4.630556 2.962106 2.309956 3.940250 21 C 4.297268 4.297424 3.373444 2.695413 4.339450 22 H 4.373590 4.373750 3.050238 2.255668 3.835686 23 H 5.178296 5.178442 4.449603 3.698549 5.396303 16 17 18 19 20 16 C 0.000000 17 H 1.109334 0.000000 18 H 1.112459 1.768571 0.000000 19 O 2.962157 2.310095 3.940372 0.000000 20 O 3.517880 3.276780 4.560986 2.334269 0.000000 21 C 3.373563 2.695667 4.339619 1.456667 1.456668 22 H 3.050362 2.255927 3.835877 2.083755 2.083756 23 H 4.449714 3.698779 5.396472 2.081893 2.081893 21 22 23 21 C 0.000000 22 H 1.096605 0.000000 23 H 1.098265 1.862665 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8229615 1.0328421 0.9719466 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8465406215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000232 0.000000 0.000185 Rot= 1.000000 0.000000 -0.000057 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) = -0.391370495519E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001679978 0.000678762 -0.000697394 2 6 -0.010456711 -0.002577528 0.007125498 3 6 -0.010457917 0.002578247 0.007127680 4 6 -0.001680490 -0.000678450 -0.000698043 5 1 0.000106086 0.000065179 -0.000196419 6 1 0.000106106 -0.000065139 -0.000196573 7 6 0.009444179 -0.002838371 -0.008308736 8 1 0.001183070 0.000905848 0.000120793 9 6 0.009446837 0.002837347 -0.008308885 10 1 0.001181952 -0.000904609 0.000119762 11 1 -0.001603295 0.000314952 0.000962666 12 1 -0.001603271 -0.000315008 0.000962503 13 6 -0.002565492 0.000059202 0.001155045 14 1 0.000004104 -0.000047838 -0.000774145 15 1 0.000521330 0.000011039 0.000745124 16 6 -0.002562658 -0.000059116 0.001154145 17 1 0.000004579 0.000048236 -0.000774389 18 1 0.000521819 -0.000011587 0.000745098 19 8 0.003766073 0.000257142 -0.000637853 20 8 0.003766547 -0.000257825 -0.000638576 21 6 0.002254945 -0.000000437 0.000789274 22 1 0.000058216 0.000000019 0.000032664 23 1 0.000243967 -0.000000065 0.000190760 ------------------------------------------------------------------- Cartesian Forces: Max 0.010457917 RMS 0.003273312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015942 at pt 26 Maximum DWI gradient std dev = 0.089546495 at pt 59 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25729 NET REACTION COORDINATE UP TO THIS POINT = 3.08636 # 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 -2.047340 -0.729035 -0.673966 2 6 0 -1.317208 -1.409996 0.229703 3 6 0 -1.317003 1.410022 0.230000 4 6 0 -2.047248 0.729355 -0.673802 5 1 0 -2.572722 -1.224742 -1.486180 6 1 0 -2.572587 1.225312 -1.485891 7 6 0 0.790501 -0.674071 -1.122685 8 1 0 0.320324 -1.447511 -1.683065 9 6 0 0.790570 0.674276 -1.122557 10 1 0 0.320468 1.447876 -1.682791 11 1 0 -1.164856 2.486241 0.159452 12 1 0 -1.165197 -2.486218 0.158923 13 6 0 -0.743125 0.771177 1.460305 14 1 0 0.283587 1.155174 1.636156 15 1 0 -1.346439 1.130020 2.324064 16 6 0 -0.743281 -0.771491 1.460162 17 1 0 0.283347 -1.155718 1.636000 18 1 0 -1.346726 -1.130371 2.323814 19 8 0 1.704688 -1.166920 -0.174369 20 8 0 1.704805 1.166852 -0.174144 21 6 0 2.368911 -0.000123 0.390638 22 1 0 2.212382 -0.000219 1.475984 23 1 0 3.414288 -0.000142 0.053273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346633 0.000000 3 C 2.434361 2.820018 0.000000 4 C 1.458390 2.434359 1.346634 0.000000 5 H 1.086941 2.134218 3.385865 2.180499 0.000000 6 H 2.180499 3.385866 2.134218 1.086942 2.450054 7 C 2.873624 2.610168 3.258033 3.197486 3.427336 8 H 2.672138 2.518253 3.808694 3.370868 2.908281 9 C 3.197538 3.258147 2.610095 2.873608 3.879461 10 H 3.370932 3.808812 2.518236 2.672154 3.943614 11 H 3.436766 3.899847 1.089207 2.135316 4.296694 12 H 2.135316 1.089207 3.899845 3.436765 2.505755 13 C 2.916630 2.569333 1.500370 2.501379 4.001611 14 H 3.784195 3.334779 2.145720 3.309081 4.855046 15 H 3.596600 3.292246 2.112906 3.104652 4.643988 16 C 2.501375 1.500370 2.569330 2.916620 3.497602 17 H 3.309095 2.145718 3.334814 3.784225 4.232009 18 H 3.104613 2.112904 3.292194 3.596528 4.003502 19 O 3.810388 3.058466 3.991837 4.233475 4.474419 20 O 4.233533 3.991967 3.058397 3.810376 5.073302 21 C 4.600866 3.949824 3.949718 4.600829 5.426036 22 H 4.826872 3.999837 3.999728 4.826832 5.759435 23 H 5.557837 4.940230 4.940133 5.557803 6.301892 6 7 8 9 10 6 H 0.000000 7 C 3.879424 0.000000 8 H 3.943576 1.064567 0.000000 9 C 3.427313 1.348346 2.244388 0.000000 10 H 2.908276 2.244395 2.895387 1.064573 0.000000 11 H 2.505753 3.931268 4.590755 2.958117 2.584230 12 H 4.296698 2.958235 2.584300 3.931404 4.590884 13 C 3.497605 3.333555 3.991776 3.005459 3.386473 14 H 4.232000 3.348776 4.218121 2.845837 3.332033 15 H 4.003532 4.438619 5.047657 4.080895 4.351378 16 C 4.001601 3.005508 3.386464 3.333673 3.991905 17 H 4.855087 2.845968 3.332072 3.348998 4.218347 18 H 4.643902 4.080969 4.351404 4.438722 5.047750 19 O 5.073258 1.406393 2.066727 2.263774 3.320928 20 O 4.474391 2.263775 3.320923 1.406394 2.066732 21 C 5.425997 2.288172 3.254518 2.288172 3.254524 22 H 5.759389 3.037911 3.956530 3.037912 3.956537 23 H 6.301860 2.953188 3.831758 2.953187 3.831762 11 12 13 14 15 11 H 0.000000 12 H 4.972459 0.000000 13 C 2.193517 3.533040 0.000000 14 H 2.459752 4.188189 1.110186 0.000000 15 H 2.560830 4.218751 1.113030 1.769417 0.000000 16 C 3.533042 2.193520 1.542668 2.190312 2.173906 17 H 4.188240 2.459730 2.190306 2.310892 2.890369 18 H 4.218699 2.560865 2.173906 2.890417 2.260390 19 O 4.657392 3.176141 3.524226 3.269502 4.563712 20 O 3.176008 4.657550 2.969906 2.301560 3.943664 21 C 4.327003 4.327157 3.379919 2.689721 4.338108 22 H 4.395621 4.395780 3.054557 2.254072 3.829085 23 H 5.211711 5.211855 4.456316 3.693448 5.394282 16 17 18 19 20 16 C 0.000000 17 H 1.110187 0.000000 18 H 1.113030 1.769427 0.000000 19 O 2.969951 2.301688 3.943778 0.000000 20 O 3.524380 3.269785 4.563865 2.333772 0.000000 21 C 3.380034 2.689963 4.338270 1.456654 1.456655 22 H 3.054678 2.254320 3.829270 2.083892 2.083893 23 H 4.456422 3.693666 5.394445 2.082288 2.082289 21 22 23 21 C 0.000000 22 H 1.096575 0.000000 23 H 1.098467 1.862440 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8160519 1.0258267 0.9667458 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3421137606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= 0.000028 0.000000 0.000153 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) = -0.411669316339E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292753 -0.001207206 0.000668284 2 6 -0.011058560 -0.001063243 0.005096091 3 6 -0.011060289 0.001063580 0.005096783 4 6 -0.000292634 0.001207690 0.000668679 5 1 0.000119471 0.000038011 -0.000000118 6 1 0.000119595 -0.000038095 -0.000000074 7 6 0.010170724 0.003622851 -0.006153587 8 1 -0.000435876 -0.001365072 -0.001072362 9 6 0.010169144 -0.003620330 -0.006156045 10 1 -0.000433879 0.001362764 -0.001070724 11 1 -0.001359923 0.000034901 0.000785593 12 1 -0.001359807 -0.000034666 0.000785480 13 6 -0.002328645 0.000157646 0.001414805 14 1 -0.000206909 -0.000124366 -0.000600157 15 1 0.000608782 -0.000043773 0.000220360 16 6 -0.002325664 -0.000157817 0.001413690 17 1 -0.000206775 0.000124821 -0.000600449 18 1 0.000609322 0.000043410 0.000220275 19 8 0.003693234 0.000101328 -0.000733044 20 8 0.003693798 -0.000102176 -0.000733877 21 6 0.002017753 -0.000000197 0.000548692 22 1 -0.000004739 0.000000011 0.000024670 23 1 0.000164630 -0.000000072 0.000177034 ------------------------------------------------------------------- Cartesian Forces: Max 0.011060289 RMS 0.003121681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000019097 at pt 25 Maximum DWI gradient std dev = 0.122849086 at pt 29 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25725 NET REACTION COORDINATE UP TO THIS POINT = 3.34361 # 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 -2.048704 -0.730033 -0.673192 2 6 0 -1.332722 -1.411776 0.237849 3 6 0 -1.332519 1.411802 0.238147 4 6 0 -2.048612 0.730354 -0.673028 5 1 0 -2.572509 -1.224584 -1.486514 6 1 0 -2.572374 1.225155 -1.486225 7 6 0 0.805371 -0.672033 -1.133601 8 1 0 0.322339 -1.452526 -1.685622 9 6 0 0.805437 0.672239 -1.133472 10 1 0 0.322504 1.452878 -1.685356 11 1 0 -1.188682 2.489357 0.173421 12 1 0 -1.189021 -2.489334 0.172890 13 6 0 -0.746933 0.771216 1.462112 14 1 0 0.281768 1.154281 1.626415 15 1 0 -1.339715 1.130411 2.331771 16 6 0 -0.747086 -0.771529 1.461968 17 1 0 0.281534 -1.154820 1.626255 18 1 0 -1.339995 -1.130769 2.331521 19 8 0 1.708911 -1.166795 -0.175369 20 8 0 1.709029 1.166727 -0.175144 21 6 0 2.372037 -0.000123 0.391627 22 1 0 2.212265 -0.000220 1.476461 23 1 0 3.418146 -0.000143 0.056825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344395 0.000000 3 C 2.435348 2.823578 0.000000 4 C 1.460387 2.435347 1.344395 0.000000 5 H 1.086483 2.132027 3.385641 2.181287 0.000000 6 H 2.181287 3.385642 2.132026 1.086482 2.449739 7 C 2.891554 2.645664 3.285519 3.213103 3.440921 8 H 2.677472 2.537840 3.826724 3.378123 2.910627 9 C 3.213152 3.285631 2.645591 2.891536 3.890129 10 H 3.378196 3.826844 2.537844 2.677506 3.948347 11 H 3.438148 3.904323 1.089037 2.133084 4.296943 12 H 2.133084 1.089036 3.904320 3.438148 2.503448 13 C 2.916827 2.570490 1.500451 2.500971 4.001292 14 H 3.777556 3.334568 2.144651 3.301184 4.847290 15 H 3.604680 3.293520 2.112461 3.113100 4.652428 16 C 2.500967 1.500451 2.570487 2.916818 3.497281 17 H 3.301198 2.144649 3.334601 3.777587 4.223714 18 H 3.113063 2.112458 3.293470 3.604613 4.013139 19 O 3.815528 3.079334 4.008797 4.238610 4.478057 20 O 4.238668 4.008926 3.079267 3.815517 5.076379 21 C 4.605383 3.967575 3.967470 4.605346 5.429112 22 H 4.827990 4.011681 4.011573 4.827950 5.759544 23 H 5.563462 4.959459 4.959363 5.563430 6.306275 6 7 8 9 10 6 H 0.000000 7 C 3.890093 0.000000 8 H 3.948303 1.071081 0.000000 9 C 3.440895 1.344272 2.247861 0.000000 10 H 2.910641 2.247852 2.905404 1.071073 0.000000 11 H 2.503445 3.959664 4.612771 2.997732 2.610177 12 H 4.296946 2.997850 2.610220 3.959797 4.612897 13 C 3.497282 3.351170 3.999574 3.026005 3.393363 14 H 4.223704 3.350712 4.215053 2.850188 3.325454 15 H 4.013167 4.456344 5.057017 4.101159 4.359388 16 C 4.001282 3.026054 3.393338 3.351284 3.999707 17 H 4.847329 2.850315 3.325481 3.350928 4.215274 18 H 4.652345 4.101232 4.359394 4.456445 5.057118 19 O 5.076334 1.406905 2.070045 2.261918 3.326390 20 O 4.478030 2.261918 3.326399 1.406907 2.070041 21 C 5.429073 2.287406 3.259708 2.287408 3.259701 22 H 5.759498 3.040248 3.959770 3.040250 3.959769 23 H 6.306242 2.948753 3.837910 2.948754 3.837898 11 12 13 14 15 11 H 0.000000 12 H 4.978690 0.000000 13 C 2.192686 3.533938 0.000000 14 H 2.460861 4.189497 1.109937 0.000000 15 H 2.554998 4.217348 1.112078 1.768418 0.000000 16 C 3.533940 2.192688 1.542745 2.189595 2.173739 17 H 4.189545 2.460839 2.189589 2.309101 2.889374 18 H 4.217298 2.555030 2.173739 2.889419 2.261180 19 O 4.678156 3.204435 3.531062 3.266582 4.566949 20 O 3.204306 4.678311 2.978051 2.298444 3.947249 21 C 4.350154 4.350305 3.386573 2.688228 4.338129 22 H 4.411614 4.411772 3.058132 2.254368 3.824452 23 H 5.237754 5.237894 4.462926 3.692313 5.393586 16 17 18 19 20 16 C 0.000000 17 H 1.109938 0.000000 18 H 1.112078 1.768427 0.000000 19 O 2.978091 2.298565 3.947357 0.000000 20 O 3.531214 3.266858 4.567100 2.333522 0.000000 21 C 3.386683 2.688463 4.338286 1.456827 1.456828 22 H 3.058249 2.254609 3.824633 2.083940 2.083941 23 H 4.463028 3.692523 5.393743 2.082421 2.082421 21 22 23 21 C 0.000000 22 H 1.096536 0.000000 23 H 1.098380 1.862664 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8106469 1.0187753 0.9614902 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8765575030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000306 0.000000 0.000221 Rot= 1.000000 0.000000 -0.000060 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) = -0.430342957411E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001362933 0.000592725 -0.000283381 2 6 -0.008722795 -0.001536583 0.005600326 3 6 -0.008723975 0.001537264 0.005601892 4 6 -0.001363129 -0.000592559 -0.000283728 5 1 -0.000009585 -0.000013432 -0.000275767 6 1 -0.000009630 0.000013559 -0.000276011 7 6 0.007411683 -0.002695730 -0.006545908 8 1 0.001280151 0.001065165 0.000203126 9 6 0.007415201 0.002692548 -0.006544750 10 1 0.001277781 -0.001062029 0.000201092 11 1 -0.001367929 0.000219774 0.000818025 12 1 -0.001367950 -0.000219909 0.000817929 13 6 -0.002521933 0.000002908 0.001175160 14 1 -0.000017030 -0.000034563 -0.000619409 15 1 0.000386374 0.000023589 0.000604646 16 6 -0.002519665 -0.000002796 0.001174358 17 1 -0.000016536 0.000034877 -0.000619689 18 1 0.000386805 -0.000024054 0.000604756 19 8 0.003784875 0.000264081 -0.001080886 20 8 0.003785388 -0.000264347 -0.001081539 21 6 0.002038131 -0.000000469 0.000601172 22 1 0.000018369 0.000000027 0.000005463 23 1 0.000218331 -0.000000047 0.000203125 ------------------------------------------------------------------- Cartesian Forces: Max 0.008723975 RMS 0.002687368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015912 at pt 25 Maximum DWI gradient std dev = 0.106752449 at pt 39 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25733 NET REACTION COORDINATE UP TO THIS POINT = 3.60094 # 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 -2.050560 -0.729667 -0.673711 2 6 0 -1.347623 -1.413845 0.246566 3 6 0 -1.347424 1.413873 0.246867 4 6 0 -2.050468 0.729989 -0.673547 5 1 0 -2.570341 -1.223772 -1.491086 6 1 0 -2.570205 1.224343 -1.490800 7 6 0 0.817635 -0.673552 -1.142518 8 1 0 0.340152 -1.447947 -1.695909 9 6 0 0.817707 0.673757 -1.142392 10 1 0 0.340289 1.448318 -1.695631 11 1 0 -1.219228 2.494226 0.191374 12 1 0 -1.219566 -2.494202 0.190839 13 6 0 -0.751166 0.771228 1.464317 14 1 0 0.281293 1.153108 1.612877 15 1 0 -1.329920 1.130795 2.343745 16 6 0 -0.751314 -0.771542 1.464171 17 1 0 0.281069 -1.153639 1.612711 18 1 0 -1.330189 -1.131164 2.343497 19 8 0 1.713911 -1.166484 -0.176881 20 8 0 1.714029 1.166415 -0.176658 21 6 0 2.375442 -0.000124 0.392436 22 1 0 2.212374 -0.000219 1.476751 23 1 0 3.422895 -0.000144 0.061373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345039 0.000000 3 C 2.436520 2.827717 0.000000 4 C 1.459656 2.436518 1.345040 0.000000 5 H 1.087389 2.133214 3.387208 2.180784 0.000000 6 H 2.180784 3.387208 2.133215 1.087389 2.448115 7 C 2.906798 2.676925 3.312886 3.227364 3.450019 8 H 2.697465 2.573511 3.848675 3.391709 2.926291 9 C 3.227417 3.312996 2.676865 2.906786 3.898856 10 H 3.391770 3.848786 2.573492 2.697475 3.956473 11 H 3.439908 3.910568 1.089347 2.133443 4.298801 12 H 2.133444 1.089347 3.910567 3.439908 2.503489 13 C 2.917580 2.571619 1.500233 2.502069 4.002978 14 H 3.769730 3.333080 2.141658 3.293004 4.839005 15 H 3.617414 3.297524 2.115971 3.127920 4.667822 16 C 2.502066 1.500233 2.571616 2.917573 3.499559 17 H 3.293018 2.141657 3.333111 3.769760 4.215331 18 H 3.127887 2.115971 3.297478 3.617353 4.031201 19 O 3.822158 3.100562 4.026111 4.244271 4.481656 20 O 4.244328 4.026236 3.100501 3.822147 5.079030 21 C 4.610683 3.985110 3.985010 4.610647 5.431919 22 H 4.830030 4.023093 4.022988 4.829990 5.760166 23 H 5.570571 4.979025 4.978935 5.570539 6.310807 6 7 8 9 10 6 H 0.000000 7 C 3.898816 0.000000 8 H 3.956435 1.064856 0.000000 9 C 3.449997 1.347309 2.244118 0.000000 10 H 2.926277 2.244132 2.896265 1.064869 0.000000 11 H 2.503488 3.995359 4.640498 3.040089 2.662105 12 H 4.298803 3.040197 2.662177 3.995492 4.640623 13 C 3.499562 3.368103 4.012822 3.043977 3.411011 14 H 4.215321 3.349112 4.209158 2.847635 3.322176 15 H 4.031228 4.474560 5.075219 4.119992 4.382576 16 C 4.002970 3.044015 3.411001 3.368217 4.012944 17 H 4.839043 2.847748 3.322208 3.349320 4.209372 18 H 4.667749 4.120055 4.382601 4.474664 5.075311 19 O 5.078985 1.406679 2.067336 2.263157 3.321239 20 O 4.481628 2.263158 3.321226 1.406679 2.067343 21 C 5.431880 2.288308 3.255730 2.288307 3.255742 22 H 5.760119 3.042901 3.958144 3.042901 3.958152 23 H 6.310773 2.947916 3.832424 2.947914 3.832436 11 12 13 14 15 11 H 0.000000 12 H 4.988428 0.000000 13 C 2.192758 3.536125 0.000000 14 H 2.463906 4.192570 1.110799 0.000000 15 H 2.550274 4.217557 1.112491 1.769371 0.000000 16 C 3.536127 2.192760 1.542770 2.189216 2.174240 17 H 4.192613 2.463886 2.189211 2.306747 2.889348 18 H 4.217511 2.550304 2.174240 2.889391 2.261958 19 O 4.705285 3.240886 3.539049 3.261309 4.571209 20 O 3.240760 4.705439 2.987668 2.292454 3.952129 21 C 4.379938 4.380086 3.394053 2.684191 4.337775 22 H 4.432870 4.433028 3.062329 2.253390 3.818208 23 H 5.271441 5.271578 4.470576 3.688742 5.392355 16 17 18 19 20 16 C 0.000000 17 H 1.110800 0.000000 18 H 1.112492 1.769380 0.000000 19 O 2.987703 2.292562 3.952227 0.000000 20 O 3.539197 3.261574 4.571358 2.332898 0.000000 21 C 3.394158 2.684412 4.337925 1.456757 1.456759 22 H 3.062441 2.253620 3.818382 2.084020 2.084021 23 H 4.470673 3.688939 5.392504 2.082724 2.082724 21 22 23 21 C 0.000000 22 H 1.096509 0.000000 23 H 1.098526 1.862433 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8046020 1.0115089 0.9560966 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3770850615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000043 0.000000 0.000146 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) = -0.447038294267E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000641454 -0.000785109 0.000260413 2 6 -0.008847827 -0.000708633 0.004293243 3 6 -0.008848815 0.000708710 0.004293571 4 6 -0.000641693 0.000785645 0.000260365 5 1 0.000137856 0.000074775 0.000166795 6 1 0.000138049 -0.000074951 0.000167030 7 6 0.008263645 0.002989073 -0.004624601 8 1 -0.000358096 -0.001208406 -0.000971346 9 6 0.008259598 -0.002983719 -0.004627423 10 1 -0.000354401 0.001203368 -0.000968344 11 1 -0.001138825 -0.000077557 0.000649083 12 1 -0.001138626 0.000077861 0.000648971 13 6 -0.002297316 0.000126735 0.001314385 14 1 -0.000249170 -0.000109670 -0.000468620 15 1 0.000452379 -0.000027250 0.000161260 16 6 -0.002294572 -0.000126881 0.001313378 17 1 -0.000249171 0.000110110 -0.000468861 18 1 0.000452905 0.000026981 0.000161024 19 8 0.003700352 0.000046597 -0.001080255 20 8 0.003701049 -0.000047603 -0.001081006 21 6 0.001829406 0.000000007 0.000406367 22 1 -0.000036282 -0.000000002 0.000010641 23 1 0.000161009 -0.000000082 0.000183928 ------------------------------------------------------------------- Cartesian Forces: Max 0.008848815 RMS 0.002555962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013920 at pt 25 Maximum DWI gradient std dev = 0.126190949 at pt 29 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25737 NET REACTION COORDINATE UP TO THIS POINT = 3.85831 # 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 -2.052431 -0.730315 -0.673234 2 6 0 -1.362878 -1.415208 0.254817 3 6 0 -1.362678 1.415235 0.255118 4 6 0 -2.052339 0.730637 -0.673070 5 1 0 -2.570844 -1.223998 -1.490534 6 1 0 -2.570708 1.224569 -1.490247 7 6 0 0.832195 -0.671972 -1.152722 8 1 0 0.344912 -1.452010 -1.700213 9 6 0 0.832261 0.672180 -1.152594 10 1 0 0.345089 1.452354 -1.699953 11 1 0 -1.243621 2.496577 0.205577 12 1 0 -1.243958 -2.496552 0.205041 13 6 0 -0.755775 0.771244 1.466499 14 1 0 0.278410 1.152152 1.603652 15 1 0 -1.324093 1.131281 2.351530 16 6 0 -0.755919 -0.771557 1.466352 17 1 0 0.278191 -1.152677 1.603482 18 1 0 -1.324355 -1.131657 2.351281 19 8 0 1.719106 -1.166403 -0.178571 20 8 0 1.719225 1.166333 -0.178348 21 6 0 2.378918 -0.000123 0.393326 22 1 0 2.211612 -0.000219 1.476986 23 1 0 3.427421 -0.000146 0.065833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343815 0.000000 3 C 2.437413 2.830443 0.000000 4 C 1.460952 2.437413 1.343815 0.000000 5 H 1.086487 2.131195 3.387111 2.181214 0.000000 6 H 2.181214 3.387111 2.131194 1.086486 2.448567 7 C 2.924787 2.711441 3.340047 3.243134 3.464033 8 H 2.706064 2.596160 3.867852 3.400851 2.932165 9 C 3.243181 3.340154 2.711372 2.924769 3.910347 10 H 3.400926 3.867970 2.596179 2.706109 3.963506 11 H 3.440830 3.913912 1.089003 2.131804 4.298952 12 H 2.131804 1.089002 3.913909 3.440830 2.500999 13 C 2.917954 2.572415 1.500167 2.502096 4.002438 14 H 3.763072 3.332345 2.140310 3.285351 4.830976 15 H 3.625632 3.298835 2.115907 3.136728 4.675808 16 C 2.502093 1.500168 2.572412 2.917948 3.498833 17 H 3.285365 2.140310 3.332373 3.763101 4.206545 18 H 3.136696 2.115903 3.298792 3.625576 4.040025 19 O 3.828753 3.122236 4.043554 4.250539 4.486450 20 O 4.250597 4.043680 3.122174 3.828744 5.083327 21 C 4.616014 4.002835 4.002734 4.615978 5.435710 22 H 4.830998 4.033964 4.033859 4.830959 5.759834 23 H 5.577468 4.998509 4.998418 5.577436 6.316588 6 7 8 9 10 6 H 0.000000 7 C 3.910312 0.000000 8 H 3.963458 1.070350 0.000000 9 C 3.464006 1.344152 2.247127 0.000000 10 H 2.932189 2.247108 2.904364 1.070332 0.000000 11 H 2.500996 4.024139 4.663348 3.079340 2.691737 12 H 4.298954 3.079452 2.691760 4.024267 4.663468 13 C 3.498833 3.385977 4.022740 3.064526 3.420853 14 H 4.206534 3.351374 4.207328 2.852019 3.317887 15 H 4.040049 4.492336 5.086805 4.139990 4.393605 16 C 4.002431 3.064567 3.420815 3.386084 4.022870 17 H 4.831012 2.852132 3.317899 3.351574 4.207535 18 H 4.675739 4.140055 4.393596 4.492434 5.086910 19 O 5.083280 1.407139 2.070114 2.261769 3.325720 20 O 4.486423 2.261768 3.325737 1.407142 2.070107 21 C 5.435670 2.287793 3.260070 2.287796 3.260057 22 H 5.759788 3.044570 3.960663 3.044572 3.960659 23 H 6.316555 2.944729 3.837797 2.944732 3.837777 11 12 13 14 15 11 H 0.000000 12 H 4.993129 0.000000 13 C 2.191961 3.536678 0.000000 14 H 2.465496 4.193658 1.110603 0.000000 15 H 2.544724 4.216042 1.111706 1.768551 0.000000 16 C 3.536680 2.191962 1.542801 2.188457 2.174202 17 H 4.193698 2.465477 2.188452 2.304829 2.888487 18 H 4.215998 2.544750 2.174202 2.888527 2.262938 19 O 4.726811 3.270505 3.547642 3.260003 4.576223 20 O 3.270383 4.726962 2.997873 2.291653 3.957688 21 C 4.403584 4.403730 3.401913 2.684169 4.339001 22 H 4.448495 4.448650 3.066047 2.254168 3.813965 23 H 5.298282 5.298416 4.478397 3.689031 5.392720 16 17 18 19 20 16 C 0.000000 17 H 1.110604 0.000000 18 H 1.111707 1.768559 0.000000 19 O 2.997903 2.291754 3.957779 0.000000 20 O 3.547787 3.260261 4.576370 2.332735 0.000000 21 C 3.402014 2.684383 4.339147 1.456923 1.456923 22 H 3.066156 2.254390 3.814132 2.084086 2.084087 23 H 4.478489 3.689220 5.392863 2.082842 2.082842 21 22 23 21 C 0.000000 22 H 1.096499 0.000000 23 H 1.098458 1.862672 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7994457 1.0040844 0.9505187 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8908700119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000296 0.000000 0.000215 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) = -0.462251220977E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001116865 0.000362666 0.000127908 2 6 -0.007174357 -0.000736880 0.004195509 3 6 -0.007175742 0.000737721 0.004196674 4 6 -0.001116640 -0.000362676 0.000127966 5 1 -0.000060150 -0.000046069 -0.000281050 6 1 -0.000060284 0.000046259 -0.000281469 7 6 0.005921573 -0.002113960 -0.004907089 8 1 0.001072711 0.000834103 0.000117668 9 6 0.005927559 0.002106722 -0.004904446 10 1 0.001067968 -0.000827239 0.000113826 11 1 -0.001130346 0.000155989 0.000667435 12 1 -0.001130459 -0.000156308 0.000667425 13 6 -0.002438816 -0.000011689 0.001141887 14 1 -0.000063636 -0.000027904 -0.000476534 15 1 0.000271817 0.000021816 0.000461117 16 6 -0.002437165 0.000011773 0.001141281 17 1 -0.000063220 0.000028145 -0.000476866 18 1 0.000272250 -0.000022165 0.000461274 19 8 0.003720131 0.000214054 -0.001359570 20 8 0.003720473 -0.000213756 -0.001360061 21 6 0.001809672 -0.000000618 0.000433875 22 1 -0.000014696 0.000000042 -0.000015388 23 1 0.000198222 -0.000000025 0.000208629 ------------------------------------------------------------------- Cartesian Forces: Max 0.007175742 RMS 0.002177650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009592 at pt 25 Maximum DWI gradient std dev = 0.099474024 at pt 59 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25747 NET REACTION COORDINATE UP TO THIS POINT = 4.11577 # 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 -2.054694 -0.730096 -0.673165 2 6 0 -1.377841 -1.416435 0.263057 3 6 0 -1.377648 1.416465 0.263363 4 6 0 -2.054602 0.730419 -0.673001 5 1 0 -2.569393 -1.223286 -1.494477 6 1 0 -2.569254 1.223857 -1.494196 7 6 0 0.844567 -0.673113 -1.161033 8 1 0 0.361757 -1.448712 -1.709979 9 6 0 0.844645 0.673316 -1.160910 10 1 0 0.361873 1.449101 -1.709688 11 1 0 -1.273443 2.500169 0.222806 12 1 0 -1.273778 -2.500145 0.222266 13 6 0 -0.760858 0.771228 1.468978 14 1 0 0.276346 1.151080 1.591401 15 1 0 -1.316188 1.131852 2.362208 16 6 0 -0.760998 -0.771541 1.468829 17 1 0 0.276136 -1.151596 1.591223 18 1 0 -1.316439 -1.132238 2.361960 19 8 0 1.725151 -1.166109 -0.180847 20 8 0 1.725271 1.166038 -0.180626 21 6 0 2.382684 -0.000125 0.394067 22 1 0 2.210820 -0.000218 1.477000 23 1 0 3.432796 -0.000147 0.071409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343765 0.000000 3 C 2.437869 2.832900 0.000000 4 C 1.460515 2.437866 1.343765 0.000000 5 H 1.087522 2.132142 3.388000 2.181008 0.000000 6 H 2.181008 3.388000 2.132143 1.087523 2.447143 7 C 2.940575 2.742200 3.366524 3.257800 3.474047 8 H 2.725918 2.630611 3.889582 3.415074 2.947694 9 C 3.257856 3.366628 2.742154 2.940570 3.919696 10 H 3.415124 3.889681 2.630575 2.725908 3.972441 11 H 3.442054 3.918202 1.089458 2.131830 4.300310 12 H 2.131830 1.089459 3.918203 3.442053 2.501238 13 C 2.918349 2.573088 1.500089 2.502701 4.003867 14 H 3.755107 3.330610 2.137711 3.276857 4.822705 15 H 3.636720 3.302121 2.118946 3.149428 4.689479 16 C 2.502699 1.500090 2.573086 2.918343 3.500792 17 H 3.276871 2.137710 3.330639 3.755134 4.198061 18 H 3.149400 2.118946 3.302082 3.636669 4.055895 19 O 3.836628 3.144563 4.061327 4.257414 4.491325 20 O 4.257471 4.061444 3.144510 3.836618 5.087161 21 C 4.621923 4.020528 4.020437 4.621887 5.439282 22 H 4.832240 4.044480 4.044380 4.832201 5.759862 23 H 5.585675 5.018449 5.018367 5.585643 6.322526 6 7 8 9 10 6 H 0.000000 7 C 3.919651 0.000000 8 H 3.972406 1.065833 0.000000 9 C 3.474029 1.346429 2.244473 0.000000 10 H 2.947656 2.244506 2.897813 1.065865 0.000000 11 H 2.501238 4.058411 4.690757 3.120635 2.741083 12 H 4.300312 3.120729 2.741178 4.058539 4.690878 13 C 3.500795 3.403009 4.036603 3.082781 3.438597 14 H 4.198052 3.350589 4.203013 2.850691 3.315617 15 H 4.055920 4.509988 5.104656 4.158343 4.415526 16 C 4.003862 3.082807 3.438598 3.403120 4.036713 17 H 4.822740 2.850785 3.315651 3.350783 4.203212 18 H 4.689420 4.158392 4.415561 4.510091 5.104738 19 O 5.087115 1.406854 2.068080 2.262587 3.321928 20 O 4.491297 2.262590 3.321898 1.406853 2.068093 21 C 5.439242 2.288461 3.257232 2.288458 3.257256 22 H 5.759815 3.046088 3.959041 3.046088 3.959054 23 H 6.322492 2.944609 3.834444 2.944603 3.834474 11 12 13 14 15 11 H 0.000000 12 H 5.000314 0.000000 13 C 2.192014 3.538256 0.000000 14 H 2.468793 4.196290 1.111336 0.000000 15 H 2.539913 4.215750 1.111891 1.769372 0.000000 16 C 3.538256 2.192016 1.542768 2.188052 2.174688 17 H 4.196326 2.468777 2.188048 2.302676 2.888607 18 H 4.215710 2.539937 2.174688 2.888644 2.264090 19 O 4.753536 3.306921 3.557448 3.257186 4.582303 20 O 3.306803 4.753684 3.009636 2.289036 3.964549 21 C 4.432614 4.432756 3.410613 2.682451 4.340116 22 H 4.468224 4.468380 3.070190 2.254055 3.808538 23 H 5.331340 5.331471 4.487199 3.687665 5.392776 16 17 18 19 20 16 C 0.000000 17 H 1.111337 0.000000 18 H 1.111891 1.769380 0.000000 19 O 3.009660 2.289124 3.964629 0.000000 20 O 3.557590 3.257433 4.582447 2.332147 0.000000 21 C 3.410709 2.682651 4.340253 1.456843 1.456846 22 H 3.070294 2.254268 3.808698 2.084138 2.084139 23 H 4.487286 3.687841 5.392911 2.083062 2.083063 21 22 23 21 C 0.000000 22 H 1.096486 0.000000 23 H 1.098564 1.862501 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7942649 0.9965213 0.9448121 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3895732393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000154 0.000000 0.000166 Rot= 1.000000 0.000000 0.000002 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) = -0.475818601431E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000952140 -0.000394996 -0.000005775 2 6 -0.006866537 -0.000579374 0.003609322 3 6 -0.006866627 0.000578675 0.003609124 4 6 -0.000952860 0.000395809 -0.000006163 5 1 0.000108670 0.000078643 0.000195522 6 1 0.000109000 -0.000078900 0.000196096 7 6 0.006426416 0.002117459 -0.003509205 8 1 -0.000134966 -0.000814702 -0.000722402 9 6 0.006416707 -0.002104595 -0.003514012 10 1 -0.000126695 0.000802484 -0.000715909 11 1 -0.000924988 -0.000141013 0.000518986 12 1 -0.000924597 0.000141632 0.000518804 13 6 -0.002223164 0.000091179 0.001174741 14 1 -0.000248452 -0.000088202 -0.000351264 15 1 0.000295326 -0.000012587 0.000144575 16 6 -0.002220554 -0.000091100 0.001173585 17 1 -0.000248368 0.000088601 -0.000351370 18 1 0.000295656 0.000012314 0.000144379 19 8 0.003641195 -0.000013372 -0.001289544 20 8 0.003642127 0.000011755 -0.001290112 21 6 0.001656615 0.000000436 0.000287897 22 1 -0.000055567 -0.000000038 -0.000008404 23 1 0.000153801 -0.000000106 0.000191130 ------------------------------------------------------------------- Cartesian Forces: Max 0.006866627 RMS 0.002049987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006474 at pt 24 Maximum DWI gradient std dev = 0.106722283 at pt 29 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25753 NET REACTION COORDINATE UP TO THIS POINT = 4.37330 # 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 -2.057127 -0.730461 -0.672882 2 6 0 -1.392823 -1.417518 0.271311 3 6 0 -1.392621 1.417545 0.271611 4 6 0 -2.057035 0.730784 -0.672719 5 1 0 -2.570345 -1.223641 -1.493901 6 1 0 -2.570207 1.224213 -1.493615 7 6 0 0.858574 -0.671987 -1.170333 8 1 0 0.369420 -1.451288 -1.715639 9 6 0 0.858633 0.672198 -1.170202 10 1 0 0.369639 1.451600 -1.715405 11 1 0 -1.297861 2.501821 0.236872 12 1 0 -1.298195 -2.501795 0.236333 13 6 0 -0.766336 0.771233 1.471540 14 1 0 0.272358 1.150086 1.582929 15 1 0 -1.311643 1.132342 2.370008 16 6 0 -0.766472 -0.771546 1.471390 17 1 0 0.272155 -1.150596 1.582746 18 1 0 -1.311884 -1.132734 2.369763 19 8 0 1.731463 -1.166078 -0.183283 20 8 0 1.731586 1.166007 -0.183059 21 6 0 2.386583 -0.000124 0.394808 22 1 0 2.209403 -0.000219 1.476905 23 1 0 3.438086 -0.000149 0.076897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343446 0.000000 3 C 2.438762 2.835063 0.000000 4 C 1.461244 2.438764 1.343446 0.000000 5 H 1.086597 2.130756 3.388204 2.181193 0.000000 6 H 2.181193 3.388206 2.130753 1.086594 2.447854 7 C 2.958409 2.775418 3.393114 3.273555 3.488051 8 H 2.737711 2.656052 3.909495 3.425902 2.956891 9 C 3.273596 3.393218 2.775340 2.958385 3.931523 10 H 3.425994 3.909623 2.656116 2.737794 3.981141 11 H 3.442641 3.920640 1.088963 2.130792 4.300448 12 H 2.130792 1.088961 3.920636 3.442642 2.499151 13 C 2.918864 2.573648 1.499927 2.503076 4.003475 14 H 3.748552 3.329529 2.136175 3.269532 4.814813 15 H 3.644854 3.303469 2.119237 3.158330 4.697316 16 C 2.503074 1.499928 2.573645 2.918861 3.500185 17 H 3.269545 2.136179 3.329550 3.748579 4.189379 18 H 3.158306 2.119234 3.303435 3.644811 4.064467 19 O 3.844852 3.167182 4.079453 4.265015 4.497398 20 O 4.265074 4.079581 3.167122 3.844845 5.092674 21 C 4.628165 4.038337 4.038235 4.628129 5.443836 22 H 4.833023 4.054408 4.054302 4.832985 5.759205 23 H 5.594004 5.038295 5.038204 5.593974 6.329738 6 7 8 9 10 6 H 0.000000 7 C 3.931491 0.000000 8 H 3.981082 1.069552 0.000000 9 C 3.488016 1.344185 2.246336 0.000000 10 H 2.956956 2.246282 2.902889 1.069499 0.000000 11 H 2.499146 4.086990 4.713724 3.158772 2.773969 12 H 4.300450 3.158887 2.773933 4.087112 4.713840 13 C 3.500183 3.420923 4.048167 3.103085 3.451081 14 H 4.189367 3.353215 4.202038 2.855141 3.313515 15 H 4.064481 4.527633 5.117971 4.177908 4.429360 16 C 4.003469 3.103125 3.451007 3.421019 4.048307 17 H 4.814846 2.855240 3.313490 3.353395 4.202229 18 H 4.697262 4.177973 4.429308 4.527723 5.118096 19 O 5.092625 1.407242 2.069933 2.261659 3.324786 20 O 4.497373 2.261654 3.324835 1.407247 2.069915 21 C 5.443795 2.288204 3.260186 2.288210 3.260148 22 H 5.759158 3.046946 3.960237 3.046950 3.960222 23 H 6.329704 2.942929 3.838711 2.942939 3.838658 11 12 13 14 15 11 H 0.000000 12 H 5.003616 0.000000 13 C 2.191314 3.538548 0.000000 14 H 2.470757 4.197166 1.111226 0.000000 15 H 2.534941 4.214226 1.111307 1.768861 0.000000 16 C 3.538550 2.191314 1.542779 2.187300 2.174745 17 H 4.197199 2.470742 2.187295 2.300683 2.887907 18 H 4.214191 2.534963 2.174746 2.887941 2.265077 19 O 4.775648 3.337522 3.567999 3.257777 4.589393 20 O 3.337407 4.775797 3.022112 2.290920 3.972471 21 C 4.456433 4.456576 3.419831 2.684131 4.342899 22 H 4.483167 4.483319 3.074117 2.255346 3.805009 23 H 5.358604 5.358733 4.496357 3.689581 5.394518 16 17 18 19 20 16 C 0.000000 17 H 1.111227 0.000000 18 H 1.111308 1.768869 0.000000 19 O 3.022131 2.290999 3.972546 0.000000 20 O 3.568137 3.258014 4.589534 2.332084 0.000000 21 C 3.419923 2.684322 4.343030 1.456990 1.456987 22 H 3.074216 2.255548 3.805161 2.084197 2.084196 23 H 4.496440 3.689746 5.394646 2.083181 2.083181 21 22 23 21 C 0.000000 22 H 1.096506 0.000000 23 H 1.098511 1.862709 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7893896 0.9887573 0.9388925 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8841751995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000291 -0.000001 0.000207 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) = -0.488031141112E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000953507 0.000104984 0.000498030 2 6 -0.005824097 -0.000165672 0.002938216 3 6 -0.005826227 0.000167972 0.002940039 4 6 -0.000952645 -0.000105939 0.000498150 5 1 -0.000070359 -0.000052173 -0.000233663 6 1 -0.000070759 0.000052499 -0.000234654 7 6 0.004724799 -0.001496279 -0.003557081 8 1 0.000819691 0.000555256 0.000015575 9 6 0.004741048 0.001474974 -0.003550056 10 1 0.000806254 -0.000535026 0.000005243 11 1 -0.000907928 0.000125371 0.000525171 12 1 -0.000908421 -0.000126291 0.000525371 13 6 -0.002318571 -0.000020462 0.001060191 14 1 -0.000090619 -0.000021863 -0.000347740 15 1 0.000167845 0.000019271 0.000347808 16 6 -0.002317897 0.000020123 0.001060336 17 1 -0.000090661 0.000022067 -0.000348256 18 1 0.000168571 -0.000019347 0.000347647 19 8 0.003582750 0.000145451 -0.001479535 20 8 0.003582317 -0.000143772 -0.001480006 21 6 0.001601525 -0.000001294 0.000297874 22 1 -0.000036487 0.000000108 -0.000035099 23 1 0.000173376 0.000000040 0.000206437 ------------------------------------------------------------------- Cartesian Forces: Max 0.005826227 RMS 0.001755549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004270 at pt 24 Maximum DWI gradient std dev = 0.083656933 at pt 59 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 4.63086 # 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 -2.060075 -0.730379 -0.672061 2 6 0 -1.407558 -1.418034 0.278858 3 6 0 -1.407383 1.418070 0.279176 4 6 0 -2.059983 0.730702 -0.671896 5 1 0 -2.569869 -1.223037 -1.496793 6 1 0 -2.569725 1.223605 -1.496520 7 6 0 0.870988 -0.672811 -1.178025 8 1 0 0.385486 -1.449116 -1.724967 9 6 0 0.871084 0.673005 -1.177910 10 1 0 0.385503 1.449577 -1.724615 11 1 0 -1.326746 2.504350 0.253118 12 1 0 -1.327071 -2.504323 0.252569 13 6 0 -0.772318 0.771197 1.474218 14 1 0 0.268812 1.149038 1.572023 15 1 0 -1.305750 1.133077 2.379538 16 6 0 -0.772449 -0.771508 1.474065 17 1 0 0.268613 -1.149541 1.571836 18 1 0 -1.305986 -1.133479 2.379283 19 8 0 1.738650 -1.165853 -0.186283 20 8 0 1.738769 1.165780 -0.186069 21 6 0 2.390750 -0.000128 0.395490 22 1 0 2.207743 -0.000214 1.476620 23 1 0 3.444125 -0.000150 0.083579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342719 0.000000 3 C 2.438584 2.836104 0.000000 4 C 1.461082 2.438577 1.342721 0.000000 5 H 1.087559 2.131180 3.388346 2.181177 0.000000 6 H 2.181176 3.388341 2.131186 1.087564 2.446641 7 C 2.974970 2.805288 3.418508 3.288862 3.499123 8 H 2.757891 2.689106 3.930868 3.441058 2.972759 9 C 3.288930 3.418600 2.805287 2.974985 3.941677 10 H 3.441066 3.930924 2.688980 2.757789 3.991114 11 H 3.443428 3.923301 1.089580 2.130520 4.301273 12 H 2.130519 1.089584 3.923306 3.443426 2.499301 13 C 2.918829 2.573936 1.499960 2.503104 4.004381 14 H 3.740566 3.327514 2.133884 3.260899 4.806504 15 H 3.654276 3.306265 2.122045 3.168916 4.709056 16 C 2.503103 1.499959 2.573938 2.918823 3.501512 17 H 3.260913 2.133877 3.327546 3.740590 4.180773 18 H 3.168885 2.122044 3.306227 3.654227 4.077914 19 O 3.854339 3.190389 4.097662 4.273448 4.503781 20 O 4.273503 4.097759 3.190357 3.854328 5.097922 21 C 4.634952 4.056009 4.055938 4.634917 5.448301 22 H 4.833657 4.063896 4.063809 4.833617 5.758650 23 H 5.603610 5.058395 5.058333 5.603579 6.337282 6 7 8 9 10 6 H 0.000000 7 C 3.941617 0.000000 8 H 3.991102 1.066540 0.000000 9 C 3.499120 1.345816 2.244654 0.000000 10 H 2.972620 2.244769 2.898693 1.066648 0.000000 11 H 2.499308 4.119776 4.740722 3.198769 2.820598 12 H 4.301273 3.198828 2.820809 4.119899 4.740832 13 C 3.501519 3.438024 4.062645 3.121570 3.468902 14 H 4.180767 3.353284 4.199304 2.855078 3.312365 15 H 4.077948 4.544852 5.135656 4.195916 4.450234 16 C 4.004379 3.121571 3.468972 3.438138 4.062711 17 H 4.806537 2.855146 3.312448 3.353468 4.199484 18 H 4.709005 4.195935 4.450345 4.544958 5.135688 19 O 5.097875 1.406940 2.068536 2.262166 3.322340 20 O 4.503749 2.262176 3.322238 1.406931 2.068573 21 C 5.448261 2.288696 3.258372 2.288686 3.258451 22 H 5.758603 3.047366 3.958547 3.047361 3.958580 23 H 6.337246 2.943662 3.837396 2.943642 3.837504 11 12 13 14 15 11 H 0.000000 12 H 5.008673 0.000000 13 C 2.191415 3.539662 0.000000 14 H 2.474305 4.199387 1.111882 0.000000 15 H 2.530315 4.213684 1.111356 1.769628 0.000000 16 C 3.539661 2.191416 1.542705 2.186851 2.175256 17 H 4.199417 2.474290 2.186847 2.298579 2.888139 18 H 4.213645 2.530330 2.175255 2.888173 2.266556 19 O 4.802095 3.373832 3.579719 3.257420 4.597488 20 O 3.373727 4.802233 3.036084 2.291711 3.981521 21 C 4.484692 4.484821 3.429810 2.684667 4.345655 22 H 4.501379 4.501531 3.078286 2.255956 3.800559 23 H 5.390962 5.391081 4.506356 3.690354 5.396012 16 17 18 19 20 16 C 0.000000 17 H 1.111881 0.000000 18 H 1.111353 1.769630 0.000000 19 O 3.036096 2.291780 3.981581 0.000000 20 O 3.579853 3.257653 4.597625 2.331633 0.000000 21 C 3.429895 2.684847 4.345777 1.456918 1.456926 22 H 3.078384 2.256157 3.800709 2.084228 2.084230 23 H 4.506433 3.690513 5.396133 2.083347 2.083348 21 22 23 21 C 0.000000 22 H 1.096510 0.000000 23 H 1.098584 1.862580 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7850722 0.9809160 0.9328240 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3783672330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000247 0.000002 0.000186 Rot= 1.000000 -0.000001 0.000007 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) = -0.498912921408E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001223396 -0.000049905 -0.000273425 2 6 -0.005206574 -0.000648589 0.003135616 3 6 -0.005204642 0.000643497 0.003132303 4 6 -0.001224990 0.000053377 -0.000272832 5 1 0.000061896 0.000075764 0.000188490 6 1 0.000062858 -0.000076354 0.000190469 7 6 0.004954813 0.001491131 -0.002612874 8 1 -0.000012212 -0.000540648 -0.000521629 9 6 0.004921096 -0.001446703 -0.002627280 10 1 0.000015663 0.000498196 -0.000500333 11 1 -0.000698891 -0.000194696 0.000383946 12 1 -0.000697583 0.000196607 0.000383354 13 6 -0.002061899 0.000076370 0.001018497 14 1 -0.000247026 -0.000074041 -0.000237659 15 1 0.000165713 -0.000005316 0.000100589 16 6 -0.002058426 -0.000074865 0.001015802 17 1 -0.000245727 0.000074279 -0.000237246 18 1 0.000164976 0.000004551 0.000101565 19 8 0.003484079 -0.000054926 -0.001360529 20 8 0.003486602 0.000050560 -0.001360352 21 6 0.001494086 0.000002137 0.000193331 22 1 -0.000065445 -0.000000198 -0.000027370 23 1 0.000135030 -0.000000228 0.000187567 ------------------------------------------------------------------- Cartesian Forces: Max 0.005206574 RMS 0.001652230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003220 at pt 23 Maximum DWI gradient std dev = 0.093488609 at pt 29 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 4.88844 # 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 -2.063096 -0.730534 -0.672015 2 6 0 -1.422261 -1.419056 0.287140 3 6 0 -1.422032 1.419072 0.287421 4 6 0 -2.063005 0.730861 -0.671854 5 1 0 -2.571414 -1.223453 -1.496336 6 1 0 -2.571279 1.224033 -1.496038 7 6 0 0.884468 -0.671998 -1.186378 8 1 0 0.394697 -1.450788 -1.731040 9 6 0 0.884489 0.672226 -1.186231 10 1 0 0.395117 1.450950 -1.730932 11 1 0 -1.349961 2.505294 0.266362 12 1 0 -1.350305 -2.505271 0.265831 13 6 0 -0.778715 0.771214 1.477164 14 1 0 0.263459 1.148055 1.565149 15 1 0 -1.303280 1.133449 2.386889 16 6 0 -0.778841 -0.771527 1.477013 17 1 0 0.263280 -1.148548 1.564942 18 1 0 -1.303487 -1.133855 2.386667 19 8 0 1.746141 -1.165872 -0.189484 20 8 0 1.746268 1.165801 -0.189251 21 6 0 2.395135 -0.000121 0.396041 22 1 0 2.205711 -0.000224 1.476117 23 1 0 3.450189 -0.000154 0.090028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343395 0.000000 3 C 2.439732 2.838128 0.000000 4 C 1.461395 2.439746 1.343387 0.000000 5 H 1.086674 2.130634 3.389072 2.181190 0.000000 6 H 2.181192 3.389083 2.130619 1.086665 2.447486 7 C 2.992679 2.837314 3.444503 3.304594 3.513303 8 H 2.771470 2.715768 3.951049 3.452792 2.984055 9 C 3.304605 3.444616 2.837159 2.992615 3.953863 10 H 3.452968 3.951254 2.716025 2.771739 4.000972 11 H 3.443792 3.925071 1.088814 2.130093 4.301466 12 H 2.130098 1.088805 3.925058 3.443798 2.497879 13 C 2.919565 2.574411 1.499689 2.503859 4.004269 14 H 3.734550 3.326412 2.132351 3.254331 4.799296 15 H 3.661782 3.307323 2.122133 3.177289 4.716205 16 C 2.503860 1.499693 2.574403 2.919568 3.501194 17 H 3.254341 2.132370 3.326411 3.734573 4.172832 18 H 3.177296 2.122136 3.307314 3.661773 4.085754 19 O 3.864278 3.214039 4.116636 4.282507 4.511370 20 O 4.282570 4.116796 3.213952 3.864278 5.104840 21 C 4.642206 4.074034 4.073901 4.642171 5.453829 22 H 4.834309 4.072951 4.072827 4.834274 5.757837 23 H 5.613420 5.078672 5.078553 5.613391 6.346079 6 7 8 9 10 6 H 0.000000 7 C 3.953860 0.000000 8 H 4.000864 1.069133 0.000000 9 C 3.513233 1.344223 2.245863 0.000000 10 H 2.984321 2.245643 2.901738 1.068923 0.000000 11 H 2.497860 4.147084 4.762776 3.234646 2.854141 12 H 4.301473 3.234813 2.853851 4.147201 4.762903 13 C 3.501180 3.455937 4.075140 3.141611 3.483074 14 H 4.172815 3.356955 4.199532 2.860451 3.312586 15 H 4.085725 4.562249 5.149636 4.215003 4.465625 16 C 4.004264 3.141680 3.482842 3.456003 4.075352 17 H 4.799319 2.860548 3.312419 3.357092 4.199709 18 H 4.716178 4.215105 4.465399 4.562320 5.149863 19 O 5.104787 1.407193 2.069776 2.261537 3.324017 20 O 4.511352 2.261519 3.324214 1.407213 2.069710 21 C 5.453787 2.288578 3.260470 2.288599 3.260321 22 H 5.757790 3.047269 3.958506 3.047279 3.958449 23 H 6.346048 2.943385 3.841440 2.943424 3.841232 11 12 13 14 15 11 H 0.000000 12 H 5.010565 0.000000 13 C 2.190753 3.539689 0.000000 14 H 2.476302 4.199911 1.111700 0.000000 15 H 2.526019 4.212052 1.110847 1.769221 0.000000 16 C 3.539691 2.190753 1.542741 2.186082 2.175281 17 H 4.199931 2.476296 2.186080 2.296603 2.887424 18 H 4.212038 2.526048 2.175286 2.887443 2.267304 19 O 4.824013 3.404303 3.592341 3.260573 4.606902 20 O 3.404182 4.824172 3.050931 2.297163 3.992154 21 C 4.507734 4.507888 3.440510 2.688710 4.350486 22 H 4.514857 4.515008 3.082518 2.258055 3.798386 23 H 5.417546 5.417681 4.516944 3.694538 5.399638 16 17 18 19 20 16 C 0.000000 17 H 1.111707 0.000000 18 H 1.110858 1.769239 0.000000 19 O 3.050942 2.297212 3.992218 0.000000 20 O 3.592472 3.260776 4.607036 2.331673 0.000000 21 C 3.440594 2.688869 4.350603 1.457055 1.457042 22 H 3.082605 2.258223 3.798511 2.084266 2.084264 23 H 4.517016 3.694667 5.399747 2.083461 2.083457 21 22 23 21 C 0.000000 22 H 1.096561 0.000000 23 H 1.098537 1.862785 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7804234 0.9728433 0.9265422 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8522863720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000321 -0.000003 0.000213 Rot= 1.000000 0.000002 0.000011 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.508641259706E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000760815 -0.000196923 0.000998508 2 6 -0.004743713 0.000389708 0.001668711 3 6 -0.004749238 -0.000376495 0.001678128 4 6 -0.000758849 0.000188624 0.000994586 5 1 -0.000068171 -0.000057516 -0.000187857 6 1 -0.000070053 0.000058580 -0.000191971 7 6 0.003681035 -0.001092701 -0.002568871 8 1 0.000645774 0.000406071 -0.000008492 9 6 0.003747022 0.001006993 -0.002542204 10 1 0.000592094 -0.000324108 -0.000048604 11 1 -0.000713165 0.000159948 0.000398909 12 1 -0.000715747 -0.000163537 0.000400076 13 6 -0.002186164 -0.000051368 0.000929503 14 1 -0.000057533 -0.000002723 -0.000240398 15 1 0.000067684 0.000024830 0.000299730 16 6 -0.002188490 0.000047184 0.000933642 17 1 -0.000061259 0.000003273 -0.000241976 18 1 0.000070937 -0.000023324 0.000295910 19 8 0.003378816 0.000085048 -0.001451706 20 8 0.003374164 -0.000077522 -0.001453669 21 6 0.001418381 -0.000004810 0.000198810 22 1 -0.000043269 0.000000434 -0.000055255 23 1 0.000140561 0.000000332 0.000194491 ------------------------------------------------------------------- Cartesian Forces: Max 0.004749238 RMS 0.001426045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002756 at pt 23 Maximum DWI gradient std dev = 0.085726385 at pt 59 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25753 NET REACTION COORDINATE UP TO THIS POINT = 5.14596 # 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 -2.067137 -0.730593 -0.669950 2 6 0 -1.436444 -1.418785 0.293482 3 6 0 -1.436360 1.418857 0.293862 4 6 0 -2.067047 0.730910 -0.669786 5 1 0 -2.572343 -1.222865 -1.497806 6 1 0 -2.572186 1.223410 -1.497576 7 6 0 0.896754 -0.672639 -1.193418 8 1 0 0.410951 -1.449122 -1.740297 9 6 0 0.896947 0.672790 -1.193348 10 1 0 0.410473 1.449945 -1.739630 11 1 0 -1.378153 2.507053 0.281450 12 1 0 -1.378431 -2.507013 0.280862 13 6 0 -0.785519 0.771152 1.479847 14 1 0 0.258906 1.146981 1.555028 15 1 0 -1.299036 1.134430 2.395627 16 6 0 -0.785646 -0.771460 1.479681 17 1 0 0.258687 -1.147479 1.554864 18 1 0 -1.299299 -1.134850 2.395298 19 8 0 1.754508 -1.165731 -0.193041 20 8 0 1.754620 1.165653 -0.192855 21 6 0 2.399757 -0.000140 0.396711 22 1 0 2.203366 -0.000200 1.475554 23 1 0 3.456909 -0.000151 0.097858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341486 0.000000 3 C 2.438636 2.837642 0.000000 4 C 1.461502 2.438592 1.341512 0.000000 5 H 1.087617 2.130109 3.388100 2.181325 0.000000 6 H 2.181322 3.388067 2.130152 1.087639 2.446275 7 C 3.010320 2.865558 3.468397 3.320882 3.525626 8 H 2.793357 2.747734 3.971858 3.469726 3.001672 9 C 3.321027 3.468438 2.865786 3.010441 3.965120 10 H 3.469512 3.971683 2.747153 2.792791 4.012429 11 H 3.444156 3.926289 1.089823 2.129345 4.301643 12 H 2.129326 1.089846 3.926319 3.444135 2.497623 13 C 2.918803 2.574294 1.499892 2.502969 4.004405 14 H 3.726431 3.323984 2.130349 3.245454 4.790818 15 H 3.669613 3.310107 2.125365 3.185817 4.726201 16 C 2.502959 1.499878 2.574313 2.918786 3.501639 17 H 3.245466 2.130296 3.324063 3.726453 4.164038 18 H 3.185709 2.125337 3.310021 3.669501 4.096906 19 O 3.875791 3.237733 4.135071 4.292880 4.519659 20 O 4.292924 4.135061 3.237802 3.875771 5.111803 21 C 4.650212 4.091412 4.091446 4.650181 5.459490 22 H 4.834652 4.081409 4.081388 4.834608 5.757011 23 H 5.624781 5.098598 5.098636 5.624751 6.355553 6 7 8 9 10 6 H 0.000000 7 C 3.964979 0.000000 8 H 4.012536 1.066774 0.000000 9 C 3.525708 1.345429 2.244517 0.000000 10 H 3.001027 2.245035 2.899067 1.067263 0.000000 11 H 2.497676 4.178622 4.789537 3.273473 2.898521 12 H 4.301622 3.273362 2.899328 4.178731 4.789581 13 C 3.501680 3.472884 4.090291 3.160117 3.500884 14 H 4.164050 3.357354 4.197861 2.861036 3.312028 15 H 4.097055 4.579110 5.167656 4.232753 4.485792 16 C 4.004409 3.160015 3.501332 3.473048 4.090148 17 H 4.790861 2.861059 3.312440 3.357592 4.198017 18 H 4.726108 4.232632 4.486297 4.579240 5.167409 19 O 5.111760 1.406996 2.068685 2.261899 3.322670 20 O 4.519611 2.261941 3.322209 1.406949 2.068832 21 C 5.459452 2.289058 3.259095 2.289009 3.259441 22 H 5.756963 3.046772 3.956491 3.046750 3.956614 23 H 6.355510 2.945170 3.841379 2.945076 3.841864 11 12 13 14 15 11 H 0.000000 12 H 5.014066 0.000000 13 C 2.191055 3.540548 0.000000 14 H 2.480274 4.201910 1.112530 0.000000 15 H 2.521924 4.211727 1.111002 1.770296 0.000000 16 C 3.540547 2.191051 1.542612 2.185677 2.175993 17 H 4.201956 2.480236 2.185667 2.294460 2.887991 18 H 4.211654 2.521890 2.175975 2.888046 2.269281 19 O 4.850572 3.440775 3.605803 3.262087 4.616934 20 O 3.440724 4.850659 3.066899 2.300566 4.003252 21 C 4.535626 4.535697 3.451675 2.690879 4.354766 22 H 4.532050 4.532182 3.086817 2.259041 3.794831 23 H 5.449551 5.449621 4.528024 3.696821 5.402410 16 17 18 19 20 16 C 0.000000 17 H 1.112509 0.000000 18 H 1.110966 1.770257 0.000000 19 O 3.066893 2.300649 4.003272 0.000000 20 O 3.605931 3.262348 4.617063 2.331384 0.000000 21 C 3.451747 2.691075 4.354874 1.456969 1.457005 22 H 3.086917 2.259273 3.794999 2.084262 2.084268 23 H 4.528094 3.697006 5.402526 2.083595 2.083603 21 22 23 21 C 0.000000 22 H 1.096573 0.000000 23 H 1.098583 1.862637 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7771962 0.9647831 0.9200973 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3465925948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000326 0.000008 0.000206 Rot= 1.000000 -0.000004 -0.000002 -0.000002 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) = -0.517263721033E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001645442 0.000453314 -0.000931116 2 6 -0.003716900 -0.001141795 0.003245997 3 6 -0.003706535 0.001103309 0.003218962 4 6 -0.001647500 -0.000426991 -0.000914786 5 1 0.000004663 0.000083956 0.000178310 6 1 0.000009744 -0.000086512 0.000188841 7 6 0.003919936 0.001192115 -0.001864681 8 1 -0.000035776 -0.000452243 -0.000405880 9 6 0.003763523 -0.000991703 -0.001926503 10 1 0.000089162 0.000260000 -0.000312189 11 1 -0.000450073 -0.000285808 0.000243955 12 1 -0.000443087 0.000294292 0.000240782 13 6 -0.001770945 0.000108663 0.000876976 14 1 -0.000298080 -0.000082077 -0.000124739 15 1 0.000084711 -0.000017953 -0.000026861 16 6 -0.001761338 -0.000094326 0.000863589 17 1 -0.000284566 0.000080663 -0.000121362 18 1 0.000075840 0.000012361 -0.000012970 19 8 0.003210372 -0.000067461 -0.001333709 20 8 0.003223865 0.000048941 -0.001328272 21 6 0.001339974 0.000011195 0.000118315 22 1 -0.000065420 -0.000001006 -0.000040162 23 1 0.000103874 -0.000000934 0.000167504 ------------------------------------------------------------------- Cartesian Forces: Max 0.003919936 RMS 0.001388492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004102 at pt 23 Maximum DWI gradient std dev = 0.122177599 at pt 29 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25740 NET REACTION COORDINATE UP TO THIS POINT = 5.40337 # 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 -2.070541 -0.730510 -0.670830 2 6 0 -1.450995 -1.420277 0.302324 3 6 0 -1.450559 1.420212 0.302463 4 6 0 -2.070448 0.730858 -0.670663 5 1 0 -2.574360 -1.223335 -1.498013 6 1 0 -2.574251 1.223976 -1.497617 7 6 0 0.909792 -0.671961 -1.200771 8 1 0 0.419720 -1.450686 -1.745478 9 6 0 0.909601 0.672279 -1.200522 10 1 0 0.421144 1.450107 -1.746008 11 1 0 -1.398666 2.507384 0.293323 12 1 0 -1.399109 -2.507391 0.292869 13 6 0 -0.792838 0.771212 1.483288 14 1 0 0.251642 1.146134 1.551262 15 1 0 -1.299830 1.134366 2.401780 16 6 0 -0.792942 -0.771529 1.483155 17 1 0 0.251578 -1.146579 1.550932 18 1 0 -1.299876 -1.134783 2.401760 19 8 0 1.763069 -1.165773 -0.197028 20 8 0 1.763216 1.165712 -0.196737 21 6 0 2.404657 -0.000097 0.396973 22 1 0 2.200886 -0.000255 1.474541 23 1 0 3.463675 -0.000159 0.104968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344115 0.000000 3 C 2.440755 2.840490 0.000000 4 C 1.461368 2.440862 1.344041 0.000000 5 H 1.086711 2.131185 3.390130 2.181125 0.000000 6 H 2.181127 3.390216 2.131075 1.086662 2.447310 7 C 3.027648 2.896996 3.494017 3.336276 3.540012 8 H 2.806229 2.773804 3.991749 3.480703 3.012880 9 C 3.336112 3.494245 2.896330 3.027354 3.977416 10 H 3.481321 3.992452 2.774960 2.807439 4.022666 11 H 3.444556 3.928020 1.088447 2.129930 4.302255 12 H 2.129986 1.088392 3.927952 3.444611 2.497454 13 C 2.920260 2.574971 1.499382 2.504680 4.005021 14 H 3.721830 3.323445 2.128875 3.240602 4.785263 15 H 3.675961 3.310101 2.124043 3.193208 4.731973 16 C 2.504714 1.499424 2.574922 2.920294 3.502134 17 H 3.240614 2.129011 3.323307 3.721836 4.157870 18 H 3.193458 2.124142 3.310250 3.676165 4.103704 19 O 3.887223 3.262565 4.155023 4.303183 4.528705 20 O 4.303268 4.155425 3.262257 3.887246 5.120101 21 C 4.658445 4.109979 4.109612 4.658402 5.466068 22 H 4.835388 4.089840 4.089565 4.835361 5.756299 23 H 5.635852 5.119538 5.119195 5.635824 6.365814 6 7 8 9 10 6 H 0.000000 7 C 3.977593 0.000000 8 H 4.022326 1.069247 0.000000 9 C 3.539755 1.344239 2.245872 0.000000 10 H 3.014171 2.244823 2.900793 1.068252 0.000000 11 H 2.497319 4.203513 4.809319 3.305644 2.930599 12 H 4.302313 3.306174 2.929099 4.203648 4.809587 13 C 3.502031 3.490826 4.102689 3.179768 3.516106 14 H 4.157811 3.363378 4.200025 2.868756 3.315587 15 H 4.103349 4.596044 5.180646 4.251081 4.501732 16 C 4.005009 3.180043 3.515092 3.490753 4.103311 17 H 4.785237 2.868863 3.314675 3.363292 4.200160 18 H 4.732116 4.251478 4.500710 4.596052 5.181462 19 O 5.120036 1.406923 2.069652 2.261380 3.323090 20 O 4.528720 2.261296 3.324022 1.407025 2.069366 21 C 5.466018 2.288845 3.261024 2.288945 3.260335 22 H 5.756248 3.045555 3.955354 3.045599 3.955118 23 H 6.365795 2.945945 3.846277 2.946145 3.845306 11 12 13 14 15 11 H 0.000000 12 H 5.014774 0.000000 13 C 2.190282 3.540325 0.000000 14 H 2.481719 4.201996 1.111812 0.000000 15 H 2.518043 4.209484 1.110202 1.769346 0.000000 16 C 3.540320 2.190305 1.542741 2.184771 2.175602 17 H 4.201944 2.481793 2.184790 2.292713 2.886784 18 H 4.209590 2.518198 2.175660 2.886717 2.269149 19 O 4.871251 3.469770 3.620502 3.268920 4.628800 20 O 3.469544 4.871519 3.084076 2.311004 4.016905 21 C 4.556695 4.556972 3.463954 2.698463 4.362280 22 H 4.543159 4.543351 3.091540 2.262663 3.795016 23 H 5.474085 5.474321 4.540120 3.704445 5.408649 16 17 18 19 20 16 C 0.000000 17 H 1.111881 0.000000 18 H 1.110302 1.769479 0.000000 19 O 3.084093 2.310916 4.017000 0.000000 20 O 3.620619 3.268958 4.628930 2.331485 0.000000 21 C 3.464035 2.698479 4.362367 1.457145 1.457069 22 H 3.091592 2.262675 3.795026 2.084288 2.084275 23 H 4.540176 3.704411 5.408701 2.083728 2.083709 21 22 23 21 C 0.000000 22 H 1.096665 0.000000 23 H 1.098538 1.862892 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7723980 0.9564589 0.9135013 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7943935590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000398 -0.000016 0.000240 Rot= 1.000000 0.000009 0.000069 0.000004 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) = -0.524922625879E-01 A.U. after 12 cycles NFock= 11 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293395 -0.000839982 0.002075872 2 6 -0.004118150 0.001371099 -0.000136137 3 6 -0.004141504 -0.001271024 -0.000066449 4 6 -0.000294641 0.000771021 0.002024368 5 1 -0.000037218 -0.000074123 -0.000128073 6 1 -0.000049115 0.000079740 -0.000152320 7 6 0.002680438 -0.000978911 -0.001939449 8 1 0.000597320 0.000451040 0.000066891 9 6 0.003003726 0.000573204 -0.001816839 10 1 0.000343552 -0.000061528 -0.000119902 11 1 -0.000564521 0.000282201 0.000293938 12 1 -0.000580454 -0.000300362 0.000301264 13 6 -0.002126129 -0.000154768 0.000721387 14 1 0.000122420 0.000053614 -0.000163119 15 1 -0.000049554 0.000062613 0.000408122 16 6 -0.002141957 0.000114489 0.000751639 17 1 0.000083370 -0.000047948 -0.000171556 18 1 -0.000024688 -0.000047471 0.000366143 19 8 0.003151526 0.000030229 -0.001269085 20 8 0.003120820 0.000007406 -0.001283381 21 6 0.001256796 -0.000024528 0.000144699 22 1 -0.000033456 0.000002069 -0.000076584 23 1 0.000094812 0.000001920 0.000168570 ------------------------------------------------------------------- Cartesian Forces: Max 0.004141504 RMS 0.001257006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006944 at pt 24 Maximum DWI gradient std dev = 0.166674385 at pt 59 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25697 NET REACTION COORDINATE UP TO THIS POINT = 5.66033 # 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 -2.076404 -0.730847 -0.666115 2 6 0 -1.463795 -1.418523 0.305957 3 6 0 -1.464300 1.418837 0.306738 4 6 0 -2.076325 0.731101 -0.665981 5 1 0 -2.578060 -1.222803 -1.496294 6 1 0 -2.577836 1.223176 -1.496348 7 6 0 0.921530 -0.672640 -1.207168 8 1 0 0.438784 -1.448528 -1.756220 9 6 0 0.922272 0.672552 -1.207371 10 1 0 0.435905 1.451107 -1.754061 11 1 0 -1.428252 2.508750 0.307717 12 1 0 -1.428259 -2.508616 0.306922 13 6 0 -0.800067 0.771084 1.485457 14 1 0 0.247451 1.144934 1.539809 15 1 0 -1.295440 1.135923 2.410906 16 6 0 -0.800229 -0.771384 1.485219 17 1 0 0.246920 -1.145524 1.539961 18 1 0 -1.296108 -1.136356 2.409958 19 8 0 1.772428 -1.165747 -0.200579 20 8 0 1.772492 1.165636 -0.200547 21 6 0 2.409654 -0.000204 0.397839 22 1 0 2.197957 -0.000124 1.473872 23 1 0 3.471035 -0.000153 0.114341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339072 0.000000 3 C 2.437674 2.837361 0.000000 4 C 1.461948 2.437364 1.339305 0.000000 5 H 1.087602 2.127911 3.386687 2.181491 0.000000 6 H 2.181496 3.386439 2.128230 1.087732 2.445979 7 C 3.046922 2.921586 3.515448 3.354177 3.554350 8 H 2.833649 2.805937 4.012394 3.502167 3.036423 9 C 3.354779 3.515121 2.923216 3.047640 3.991012 10 H 3.500892 4.010899 2.803340 2.830834 4.037354 11 H 3.444334 3.927434 1.090509 2.127938 4.301279 12 H 2.127759 1.090672 3.927619 3.444169 2.495386 13 C 2.917892 2.574128 1.500056 2.501823 4.003460 14 H 3.712810 3.319950 2.127341 3.230588 4.775732 15 H 3.682770 3.314265 2.129806 3.200140 4.740772 16 C 2.501700 1.499923 2.574272 2.917798 3.500555 17 H 3.230567 2.126932 3.320401 3.712866 4.147931 18 H 3.199300 2.129449 3.313734 3.682056 4.112138 19 O 3.901201 3.285364 4.172992 4.315962 4.539701 20 O 4.315948 4.172287 3.286073 3.901133 5.129416 21 C 4.668036 4.125976 4.126681 4.668032 5.473553 22 H 4.835666 4.096866 4.097289 4.835612 5.755621 23 H 5.649523 5.138195 5.138880 5.649499 6.378133 6 7 8 9 10 6 H 0.000000 7 C 3.990402 0.000000 8 H 4.038011 1.066069 0.000000 9 C 3.554919 1.345192 2.243652 0.000000 10 H 3.033316 2.246157 2.899637 1.068443 0.000000 11 H 2.495775 4.235279 4.837944 3.345455 2.973990 12 H 4.301114 3.344366 2.977615 4.235317 4.837579 13 C 3.500859 3.506916 4.119454 3.198043 3.533346 14 H 4.148086 3.362119 4.198388 2.868018 3.313433 15 H 4.113245 4.612625 5.201140 4.269061 4.521487 16 C 4.003485 3.197366 3.535619 3.507420 4.118304 17 H 4.775894 2.868002 3.315635 3.362935 4.198665 18 H 4.740194 4.268085 4.523753 4.612854 5.199412 19 O 5.129403 1.407269 2.068476 2.261801 3.323782 20 O 4.539578 2.262008 3.321559 1.407019 2.069146 21 C 5.473542 2.289701 3.259132 2.289456 3.260777 22 H 5.755594 3.044588 3.952981 3.044492 3.953536 23 H 6.378064 2.949339 3.845950 2.948839 3.848259 11 12 13 14 15 11 H 0.000000 12 H 5.017366 0.000000 13 C 2.191157 3.541187 0.000000 14 H 2.487172 4.204336 1.113558 0.000000 15 H 2.515094 4.210351 1.111286 1.771835 0.000000 16 C 3.541214 2.191069 1.542468 2.184693 2.177143 17 H 4.204562 2.486892 2.184614 2.290458 2.888325 18 H 4.209949 2.514621 2.176944 2.888601 2.272280 19 O 4.899453 3.507884 3.634799 3.270131 4.639973 20 O 3.508140 4.899231 3.101022 2.314091 4.028992 21 C 4.586119 4.585845 3.475644 2.700103 4.367029 22 H 4.561113 4.561112 3.095649 2.262737 3.791102 23 H 5.507722 5.507500 4.551602 3.706033 5.411485 16 17 18 19 20 16 C 0.000000 17 H 1.113328 0.000000 18 H 1.110965 1.771416 0.000000 19 O 3.100968 2.314533 4.028856 0.000000 20 O 3.634934 3.270810 4.640065 2.331384 0.000000 21 C 3.475696 2.700670 4.367166 1.456933 1.457128 22 H 3.095818 2.263372 3.791539 2.084115 2.084153 23 H 4.551681 3.706641 5.411698 2.083999 2.084051 21 22 23 21 C 0.000000 22 H 1.096659 0.000000 23 H 1.098591 1.862540 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7710154 0.9483810 0.9067568 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.3094513606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000459 0.000033 0.000279 Rot= 1.000000 -0.000021 -0.000060 -0.000009 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) = -0.531432003193E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002622153 0.001685214 -0.002866197 2 6 -0.002120901 -0.002838551 0.005047203 3 6 -0.002068903 0.002532325 0.004836682 4 6 -0.002598297 -0.001471881 -0.002688105 5 1 -0.000120812 0.000102041 0.000066171 6 1 -0.000086702 -0.000117498 0.000131669 7 6 0.003553515 0.001367891 -0.001131169 8 1 -0.000340418 -0.000716172 -0.000447216 9 6 0.002767713 -0.000395235 -0.001425764 10 1 0.000262833 -0.000216613 0.000004253 11 1 -0.000099429 -0.000546924 0.000067943 12 1 -0.000054291 0.000597707 0.000046498 13 6 -0.001263207 0.000312913 0.000856274 14 1 -0.000539475 -0.000152163 0.000003334 15 1 0.000125092 -0.000104159 -0.000487399 16 6 -0.001221917 -0.000183066 0.000768396 17 1 -0.000411601 0.000132724 0.000024962 18 1 0.000049724 0.000055075 -0.000347870 19 8 0.002777638 -0.000025955 -0.001328942 20 8 0.002858065 -0.000070110 -0.001292669 21 6 0.001180057 0.000062028 0.000083581 22 1 -0.000055996 -0.000004633 -0.000027307 23 1 0.000029466 -0.000004959 0.000105671 ------------------------------------------------------------------- Cartesian Forces: Max 0.005047203 RMS 0.001521293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000019395 at pt 24 Maximum DWI gradient std dev = 0.300359873 at pt 28 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25608 NET REACTION COORDINATE UP TO THIS POINT = 5.91641 # 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 -2.079454 -0.730206 -0.669830 2 6 0 -1.479228 -1.421740 0.317175 3 6 0 -1.477792 1.421215 0.316619 4 6 0 -2.079361 0.730687 -0.669550 5 1 0 -2.580446 -1.223019 -1.498771 6 1 0 -2.580433 1.223969 -1.497859 7 6 0 0.934358 -0.671760 -1.213469 8 1 0 0.445182 -1.451444 -1.759444 9 6 0 0.933190 0.672530 -1.212691 10 1 0 0.449988 1.448300 -1.761858 11 1 0 -1.447129 2.508836 0.319205 12 1 0 -1.447760 -2.508959 0.318929 13 6 0 -0.807753 0.771250 1.489445 14 1 0 0.237933 1.144373 1.539850 15 1 0 -1.299808 1.135189 2.414341 16 6 0 -0.807759 -0.771565 1.489433 17 1 0 0.238543 -1.144574 1.538911 18 1 0 -1.299065 -1.135657 2.415484 19 8 0 1.781390 -1.165674 -0.205338 20 8 0 1.781634 1.165659 -0.204801 21 6 0 2.414714 0.000007 0.397861 22 1 0 2.194719 -0.000366 1.472432 23 1 0 3.478137 -0.000165 0.122297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346354 0.000000 3 C 2.442067 2.842955 0.000000 4 C 1.460894 2.442688 1.345824 0.000000 5 H 1.086738 2.133033 3.391674 2.180747 0.000000 6 H 2.180691 3.392164 2.132382 1.086507 2.446988 7 C 3.063009 2.954782 3.541212 3.368265 3.569191 8 H 2.842751 2.831357 4.032373 3.510396 3.045415 9 C 3.367253 3.542064 2.951635 3.061674 4.002572 10 H 3.512334 4.035019 2.834984 2.847053 4.048294 11 H 3.445202 3.930707 1.088056 2.130532 4.303043 12 H 2.130879 1.087676 3.930289 3.445478 2.498130 13 C 2.921312 2.575713 1.498975 2.505971 4.006118 14 H 3.710393 3.320919 2.125241 3.228379 4.772946 15 H 3.687772 3.311824 2.124601 3.206510 4.744852 16 C 2.506259 1.499261 2.575407 2.921462 3.503654 17 H 3.228522 2.126076 3.320102 3.710335 4.144920 18 H 3.208202 2.125371 3.312820 3.689111 4.119582 19 O 3.912992 3.312132 4.193650 4.326323 4.549931 20 O 4.326496 4.195273 3.310747 3.913116 5.138860 21 C 4.676615 4.146162 4.144640 4.676534 5.481298 22 H 4.836374 4.105217 4.104161 4.836350 5.755443 23 H 5.661028 5.160845 5.159391 5.661002 6.389808 6 7 8 9 10 6 H 0.000000 7 C 4.003552 0.000000 8 H 4.047297 1.070181 0.000000 9 C 3.568047 1.344291 2.246854 0.000000 10 H 3.050160 2.242766 2.899749 1.066249 0.000000 11 H 2.497395 4.258727 4.856483 3.374113 3.009088 12 H 4.303304 3.376097 3.003532 4.258715 4.857059 13 C 3.503046 3.524624 4.131040 3.215924 3.551236 14 H 4.144539 3.371070 4.203160 2.877933 3.322441 15 H 4.117426 4.627912 5.211155 4.284355 4.538773 16 C 4.006051 3.217236 3.547858 3.523888 4.132870 17 H 4.772693 2.878074 3.319038 3.369825 4.202711 18 H 4.745945 4.286336 4.535652 4.627759 5.214039 19 O 5.138726 1.406322 2.069386 2.261237 3.320880 20 O 4.550059 2.260840 3.324492 1.406725 2.068234 21 C 5.481181 2.288910 3.261860 2.289341 3.259155 22 H 5.755320 3.041931 3.951142 3.042060 3.950108 23 H 6.389811 2.950613 3.853046 2.951519 3.849386 11 12 13 14 15 11 H 0.000000 12 H 5.017795 0.000000 13 C 2.190312 3.541114 0.000000 14 H 2.488205 4.204645 1.111404 0.000000 15 H 2.509623 4.206240 1.109055 1.769030 0.000000 16 C 3.541081 2.190483 1.542815 2.183307 2.175610 17 H 4.204352 2.488678 2.183475 2.288947 2.886212 18 H 4.206975 2.510699 2.176059 2.885764 2.270846 19 O 4.919400 3.536479 3.650702 3.280892 4.653007 20 O 3.536045 4.919969 3.119448 2.329652 4.044271 21 C 4.605892 4.606500 3.488648 2.711474 4.376358 22 H 4.570457 4.570695 3.100084 2.268036 3.793204 23 H 5.531012 5.531470 4.564321 3.717304 5.419525 16 17 18 19 20 16 C 0.000000 17 H 1.111904 0.000000 18 H 1.109737 1.769943 0.000000 19 O 3.119497 2.328783 4.044603 0.000000 20 O 3.650784 3.280067 4.653242 2.331333 0.000000 21 C 3.488722 2.710679 4.376379 1.457312 1.456962 22 H 3.099986 2.267213 3.792725 2.084153 2.084074 23 H 4.564320 3.716374 5.419383 2.084395 2.084289 21 22 23 21 C 0.000000 22 H 1.096859 0.000000 23 H 1.098546 1.862801 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7652169 0.9400229 0.9001009 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7262710302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000630 -0.000047 0.000321 Rot= 1.000000 0.000033 0.000168 0.000014 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) = -0.537301185060E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000780780 -0.002432297 0.004436474 2 6 -0.004376406 0.003387912 -0.003078497 3 6 -0.004479818 -0.002720739 -0.002624286 4 6 0.000712133 0.001982192 0.004018342 5 1 0.000083783 -0.000121029 -0.000027978 6 1 0.000015786 0.000152874 -0.000147484 7 6 0.001618886 -0.001245880 -0.001755423 8 1 0.000664969 0.000824757 0.000337953 9 6 0.002943671 -0.000370444 -0.001265455 10 1 -0.000330534 0.000712000 -0.000415180 11 1 -0.000319511 0.000358954 0.000158825 12 1 -0.000410262 -0.000484966 0.000204378 13 6 -0.002140758 -0.000391418 0.000246841 14 1 0.000535937 0.000167094 -0.000064644 15 1 -0.000234471 0.000169132 0.000810670 16 6 -0.002209122 0.000111854 0.000419999 17 1 0.000261610 -0.000121640 -0.000106512 18 1 -0.000074527 -0.000063247 0.000509584 19 8 0.003015015 -0.000015332 -0.000910212 20 8 0.002874315 0.000198195 -0.000957627 21 6 0.001084810 -0.000113514 0.000225616 22 1 -0.000004382 0.000006270 -0.000093176 23 1 -0.000011906 0.000009271 0.000077790 ------------------------------------------------------------------- Cartesian Forces: Max 0.004479818 RMS 0.001585225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000035641 at pt 24 Maximum DWI gradient std dev = 0.397951270 at pt 29 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25493 NET REACTION COORDINATE UP TO THIS POINT = 6.17134 # 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 -2.086979 -0.731417 -0.661479 2 6 0 -1.489437 -1.417720 0.316886 3 6 0 -1.491683 1.418919 0.318900 4 6 0 -2.086859 0.731438 -0.661667 5 1 0 -2.585465 -1.222799 -1.494427 6 1 0 -2.585206 1.222772 -1.495224 7 6 0 0.944810 -0.672862 -1.219160 8 1 0 0.467535 -1.447892 -1.771883 9 6 0 0.947222 0.671899 -1.220357 10 1 0 0.460913 1.453296 -1.768331 11 1 0 -1.477042 2.509360 0.333368 12 1 0 -1.477349 -2.509214 0.332651 13 6 0 -0.815761 0.771009 1.491025 14 1 0 0.232756 1.143812 1.529898 15 1 0 -1.297552 1.135953 2.424380 16 6 0 -0.815935 -0.771346 1.490517 17 1 0 0.231397 -1.144596 1.530560 18 1 0 -1.298826 -1.136486 2.421673 19 8 0 1.791283 -1.165869 -0.208268 20 8 0 1.791145 1.165709 -0.208549 21 6 0 2.419685 -0.000369 0.399213 22 1 0 2.190443 -0.000024 1.471822 23 1 0 3.485808 -0.000136 0.133722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336139 0.000000 3 C 2.437101 2.836641 0.000000 4 C 1.462855 2.435849 1.337302 0.000000 5 H 1.088001 2.126059 3.385732 2.182003 0.000000 6 H 2.182250 3.384768 2.127278 1.088382 2.445571 7 C 3.083209 2.973182 3.560572 3.387311 3.583439 8 H 2.876087 2.862448 4.053210 3.536522 3.073834 9 C 3.389398 3.559064 2.979196 3.085665 4.018068 10 H 3.534098 4.049041 2.858382 2.870005 4.064102 11 H 3.444471 3.927134 1.090635 2.126730 4.300982 12 H 2.126148 1.091675 3.928184 3.444125 2.494193 13 C 2.916600 2.573515 1.500179 2.500269 4.002505 14 H 3.701322 3.316443 2.125062 3.217705 4.763376 15 H 3.692260 3.316563 2.133261 3.210969 4.751786 16 C 2.499647 1.499605 2.574215 2.916420 3.499276 17 H 3.217238 2.123410 3.317941 3.701307 4.134171 18 H 3.207974 2.132030 3.314958 3.690139 4.122951 19 O 3.928749 3.332018 4.211520 4.341121 4.562167 20 O 4.340977 4.208612 3.334559 3.928464 5.149094 21 C 4.687166 4.158954 4.161686 4.687212 5.489238 22 H 4.835520 4.109168 4.111044 4.835507 5.753530 23 H 5.676537 5.176501 5.179134 5.676484 6.403603 6 7 8 9 10 6 H 0.000000 7 C 4.016298 0.000000 8 H 4.065491 1.064877 0.000000 9 C 3.585675 1.344764 2.242274 0.000000 10 H 3.067014 2.248620 2.901197 1.071146 0.000000 11 H 2.495413 4.289784 4.886032 3.415755 3.047636 12 H 4.300720 3.412794 3.055821 4.290671 4.885947 13 C 3.500387 3.539700 4.149330 3.235665 3.566345 14 H 4.135034 3.371149 4.204023 2.880463 3.320564 15 H 4.126607 4.644931 5.234539 4.305632 4.557601 16 C 4.002684 3.232998 3.570472 3.541260 4.147224 17 H 4.763723 2.879662 3.324737 3.373367 4.205283 18 H 4.750048 4.301688 4.561022 4.645361 5.230659 19 O 5.149322 1.407649 2.068028 2.261449 3.326215 20 O 4.561934 2.262292 3.320673 1.407058 2.070059 21 C 5.489436 2.290554 3.258815 2.289782 3.263155 22 H 5.753731 3.040675 3.947956 3.040544 3.949937 23 H 6.403607 2.956269 3.851921 2.954586 3.857494 11 12 13 14 15 11 H 0.000000 12 H 5.018574 0.000000 13 C 2.190736 3.541101 0.000000 14 H 2.493955 4.207429 1.113499 0.000000 15 H 2.508145 4.206530 1.111961 1.772569 0.000000 16 C 3.541057 2.190505 1.542355 2.183834 2.177576 17 H 4.207544 2.493388 2.183494 2.288409 2.887473 18 H 4.205351 2.506046 2.176694 2.888039 2.272441 19 O 4.947992 3.575071 3.665484 3.284030 4.665846 20 O 3.574930 4.947830 3.136925 2.334792 4.058725 21 C 4.635468 4.635258 3.500741 2.714822 4.382965 22 H 4.587323 4.587641 3.103566 2.268099 3.789976 23 H 5.564828 5.564888 4.576072 3.720252 5.423868 16 17 18 19 20 16 C 0.000000 17 H 1.112576 0.000000 18 H 1.110659 1.770800 0.000000 19 O 3.136735 2.336069 4.057861 0.000000 20 O 3.665499 3.285548 4.665415 2.331578 0.000000 21 C 3.500656 2.716211 4.382743 1.456816 1.457456 22 H 3.103804 2.269660 3.790616 2.083561 2.083751 23 H 4.576096 3.721846 5.423905 2.085019 2.085240 21 22 23 21 C 0.000000 22 H 1.096833 0.000000 23 H 1.098683 1.862386 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7657413 0.9321502 0.8932683 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.2754579417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000979 0.000033 0.000563 Rot= 1.000000 -0.000039 -0.000047 -0.000018 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) = -0.541877325583E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003798274 0.003614215 -0.005672227 2 6 -0.000890068 -0.005177447 0.007475065 3 6 -0.000731410 0.003626403 0.006377690 4 6 -0.003564551 -0.002622090 -0.004637502 5 1 -0.000184684 0.000188407 0.000153970 6 1 -0.000047485 -0.000257327 0.000349536 7 6 0.003710358 0.001553067 -0.000530716 8 1 -0.000802728 -0.001165332 -0.000566654 9 6 0.001517647 0.001065515 -0.001318979 10 1 0.000778229 -0.001270366 0.000668087 11 1 0.000276431 -0.000533789 -0.000182282 12 1 0.000479884 0.000908512 -0.000293630 13 6 -0.001252603 0.000480858 0.001102172 14 1 -0.000361401 -0.000126861 0.000027992 15 1 0.000234758 -0.000174049 -0.000967820 16 6 -0.001082057 0.000074176 0.000768939 17 1 0.000153460 0.000040700 0.000106266 18 1 -0.000071599 -0.000034129 -0.000414906 19 8 0.002332939 -0.000001414 -0.001305114 20 8 0.002558565 -0.000378716 -0.001286458 21 6 0.000918216 0.000213095 0.000179081 22 1 -0.000002488 -0.000005167 -0.000002812 23 1 -0.000171138 -0.000018261 -0.000029696 ------------------------------------------------------------------- Cartesian Forces: Max 0.007475065 RMS 0.002048839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000063634 at pt 23 Maximum DWI gradient std dev = 0.531895213 at pt 27 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25396 NET REACTION COORDINATE UP TO THIS POINT = 6.42530 # 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 -2.090907 -0.729743 -0.667422 2 6 0 -1.507188 -1.422804 0.330310 3 6 0 -1.504236 1.421178 0.328554 4 6 0 -2.090950 0.730482 -0.666483 5 1 0 -2.594273 -1.223161 -1.492867 6 1 0 -2.594035 1.224279 -1.491508 7 6 0 0.958314 -0.671374 -1.225184 8 1 0 0.474634 -1.451581 -1.776021 9 6 0 0.955528 0.673191 -1.223313 10 1 0 0.480027 1.448146 -1.777381 11 1 0 -1.498456 2.509516 0.344085 12 1 0 -1.497233 -2.509187 0.342724 13 6 0 -0.822482 0.771297 1.494787 14 1 0 0.227111 1.142397 1.524718 15 1 0 -1.298234 1.137126 2.427947 16 6 0 -0.822614 -0.771582 1.495009 17 1 0 0.227942 -1.142639 1.524051 18 1 0 -1.297942 -1.137503 2.429857 19 8 0 1.800117 -1.165624 -0.213122 20 8 0 1.800631 1.165589 -0.212544 21 6 0 2.424280 0.000149 0.399751 22 1 0 2.186421 -0.000288 1.470729 23 1 0 3.492128 -0.000211 0.142728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347788 0.000000 3 C 2.441846 2.843985 0.000000 4 C 1.460225 2.443566 1.345880 0.000000 5 H 1.085448 2.132038 3.390912 2.180130 0.000000 6 H 2.179554 3.392242 2.130506 1.085171 2.447440 7 C 3.100364 3.010467 3.585670 3.402258 3.605135 8 H 2.886528 2.892245 4.074053 3.546081 3.090396 9 C 3.399707 3.587745 3.003034 3.097478 4.033597 10 H 3.547521 4.078448 2.893611 2.891203 4.082664 11 H 3.444843 3.932355 1.088464 2.130085 4.302103 12 H 2.130555 1.086499 3.930397 3.444772 2.495347 13 C 2.921844 2.576608 1.499077 2.506345 4.005395 14 H 3.699134 3.318834 2.122755 3.216278 4.760451 15 H 3.700654 3.316170 2.128515 3.220133 4.756412 16 C 2.507275 1.499752 2.575543 2.921801 3.502871 17 H 3.217157 2.124661 3.317049 3.699227 4.131970 18 H 3.223073 2.129149 3.317360 3.702101 4.132260 19 O 3.941630 3.361507 4.231277 4.352143 4.577305 20 O 4.352387 4.235108 3.358610 3.942053 5.163384 21 C 4.696649 4.181634 4.178233 4.696545 5.501306 22 H 4.837286 4.119085 4.116561 4.837106 5.756158 23 H 5.688483 5.201165 5.197935 5.688540 6.419895 6 7 8 9 10 6 H 0.000000 7 C 4.035297 0.000000 8 H 4.081410 1.070556 0.000000 9 C 3.602087 1.344570 2.247532 0.000000 10 H 3.095432 2.241884 2.899731 1.064729 0.000000 11 H 2.494299 4.314672 4.906957 3.442509 3.088935 12 H 4.301877 3.444648 3.081538 4.312313 4.905597 13 C 3.501650 3.556794 4.161957 3.249464 3.586326 14 H 4.130762 3.374372 4.205338 2.881392 3.325854 15 H 4.129022 4.659189 5.245742 4.315829 4.576431 16 C 4.005081 3.252875 3.583977 3.555058 4.163244 17 H 4.760194 2.883370 3.323669 3.372629 4.204183 18 H 4.757623 4.320566 4.574941 4.658583 5.248581 19 O 5.162798 1.406123 2.069137 2.261649 3.319839 20 O 4.577367 2.260392 3.324501 1.406523 2.067014 21 C 5.500804 2.289194 3.262303 2.290099 3.258330 22 H 5.755621 3.037523 3.946878 3.037520 3.944611 23 H 6.419617 2.956663 3.859189 2.958695 3.854518 11 12 13 14 15 11 H 0.000000 12 H 5.018704 0.000000 13 C 2.191452 3.541767 0.000000 14 H 2.498098 4.207676 1.113668 0.000000 15 H 2.503204 4.205158 1.109485 1.772717 0.000000 16 C 3.542174 2.191379 1.542879 2.183145 2.177097 17 H 4.208445 2.497842 2.183438 2.285036 2.888524 18 H 4.206115 2.505466 2.178058 2.888426 2.274629 19 O 4.969681 3.603699 3.680577 3.289589 4.677358 20 O 3.605545 4.968723 3.154548 2.344053 4.071359 21 C 4.657025 4.655994 3.512156 2.719895 4.389009 22 H 4.598562 4.597421 3.106352 2.268819 3.788508 23 H 5.589741 5.588263 4.586845 3.725021 5.428013 16 17 18 19 20 16 C 0.000000 17 H 1.114538 0.000000 18 H 1.110755 1.774496 0.000000 19 O 3.154632 2.343082 4.072358 0.000000 20 O 3.681003 3.288925 4.678426 2.331213 0.000000 21 C 3.512475 2.719175 4.389820 1.457470 1.456740 22 H 3.106409 2.267917 3.788664 2.083889 2.083629 23 H 4.587012 3.723990 5.428551 2.085118 2.084818 21 22 23 21 C 0.000000 22 H 1.097074 0.000000 23 H 1.098344 1.862379 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7597921 0.9238415 0.8865317 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6786819789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.001022 0.000028 0.000534 Rot= 1.000000 0.000012 0.000090 0.000007 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) = -0.546624504241E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001346970 -0.003614667 0.006577085 2 6 -0.004219898 0.005189844 -0.004403664 3 6 -0.004384244 -0.002722686 -0.002551806 4 6 0.000934282 0.002170506 0.004820787 5 1 0.000009642 -0.000319845 -0.000707871 6 1 -0.000155698 0.000410357 -0.000862975 7 6 0.001054784 -0.001099737 -0.001617733 8 1 0.000489696 0.000998570 0.000601740 9 6 0.003250925 -0.001448635 -0.000909890 10 1 -0.000983145 0.001243722 -0.000576937 11 1 0.000181384 0.000126531 0.000004557 12 1 -0.000112287 -0.000916984 0.000179632 13 6 -0.001164375 -0.000174824 -0.000043495 14 1 -0.000296899 -0.000084840 0.000168881 15 1 -0.000046489 0.000055501 0.000292840 16 6 -0.001444408 -0.000455510 0.000300962 17 1 -0.000803125 0.000159442 0.000074966 18 1 0.000276458 0.000173029 -0.000196829 19 8 0.002718412 0.000099018 -0.000727597 20 8 0.002520330 0.000448804 -0.000615982 21 6 0.000840081 -0.000261453 0.000338357 22 1 0.000031549 -0.000000418 -0.000070391 23 1 -0.000043944 0.000024277 -0.000074636 ------------------------------------------------------------------- Cartesian Forces: Max 0.006577085 RMS 0.001826419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0007239601 Current lowest Hessian eigenvalue = 0.0000066981 Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000067026 at pt 24 Maximum DWI gradient std dev = 0.549852933 at pt 28 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25368 NET REACTION COORDINATE UP TO THIS POINT = 6.67898 # 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 -2.099535 -0.731780 -0.658034 2 6 0 -1.515414 -1.418193 0.329420 3 6 0 -1.519191 1.420409 0.332669 4 6 0 -2.099212 0.731624 -0.659052 5 1 0 -2.595618 -1.221949 -1.495704 6 1 0 -2.595629 1.222022 -1.496429 7 6 0 0.968655 -0.672843 -1.229869 8 1 0 0.489448 -1.449512 -1.782487 9 6 0 0.971520 0.671384 -1.231524 10 1 0 0.486704 1.451149 -1.781610 11 1 0 -1.515971 2.508321 0.353272 12 1 0 -1.517117 -2.508859 0.353116 13 6 0 -0.832382 0.771156 1.496634 14 1 0 0.214059 1.142408 1.526230 15 1 0 -1.305418 1.135801 2.431603 16 6 0 -0.832095 -0.771476 1.495835 17 1 0 0.213834 -1.142710 1.525929 18 1 0 -1.305280 -1.136853 2.429597 19 8 0 1.811187 -1.165907 -0.216847 20 8 0 1.810828 1.165827 -0.216598 21 6 0 2.429855 -0.000419 0.401027 22 1 0 2.182913 -0.000311 1.469986 23 1 0 3.499877 -0.000111 0.152363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336946 0.000000 3 C 2.439305 2.838607 0.000000 4 C 1.463405 2.437131 1.339537 0.000000 5 H 1.089979 2.129889 3.388760 2.182396 0.000000 6 H 2.183199 3.386935 2.131590 1.090010 2.443971 7 C 3.121580 3.026141 3.607299 3.422012 3.616107 8 H 2.912451 2.912148 4.092061 3.566598 3.106713 9 C 3.424784 3.603848 3.035025 3.124220 4.047095 10 H 3.565984 4.086325 2.914573 2.909436 4.089976 11 H 3.444059 3.926587 1.088112 2.126410 4.301077 12 H 2.125945 1.090925 3.929322 3.444423 2.497486 13 C 2.916692 2.573358 1.499350 2.500680 4.004442 14 H 3.692737 3.313625 2.122740 3.208647 4.755686 15 H 3.696531 3.314538 2.128903 3.216460 4.758923 16 C 2.499427 1.498564 2.574766 2.916922 3.501749 17 H 3.207839 2.120807 3.316146 3.692891 4.126689 18 H 3.213782 2.129332 3.313978 3.696117 4.132820 19 O 3.959401 3.380581 4.252342 4.368911 4.588959 20 O 4.368836 4.247256 3.384602 3.958877 5.172461 21 C 4.708702 4.192894 4.197426 4.708726 5.508639 22 H 4.837652 4.121760 4.125228 4.837884 5.755178 23 H 5.704867 5.214926 5.219332 5.704702 6.431491 6 7 8 9 10 6 H 0.000000 7 C 4.045453 0.000000 8 H 4.091042 1.066884 0.000000 9 C 3.619106 1.344232 2.243693 0.000000 10 H 3.103966 2.246784 2.900663 1.070362 0.000000 11 H 2.498323 4.335839 4.924187 3.474697 3.112240 12 H 4.301567 3.472155 3.115978 4.338012 4.924837 13 C 3.502963 3.572490 4.175073 3.272134 3.598509 14 H 4.127608 3.385356 4.212066 2.898416 3.333386 15 H 4.135398 4.674289 5.259653 4.338044 4.589369 16 C 4.004714 3.268316 3.599112 3.573984 4.173840 17 H 4.756016 2.895678 3.334023 3.386528 4.212170 18 H 4.758463 4.333334 4.589168 4.675185 5.257683 19 O 5.172964 1.406835 2.068490 2.260585 3.324412 20 O 4.588898 2.262008 3.322357 1.406764 2.069777 21 C 5.509101 2.290651 3.260795 2.289822 3.262942 22 H 5.755708 3.035776 3.942916 3.035918 3.944203 23 H 6.431743 2.961455 3.860970 2.959499 3.863369 11 12 13 14 15 11 H 0.000000 12 H 5.017180 0.000000 13 C 2.189136 3.540479 0.000000 14 H 2.496908 4.207721 1.110739 0.000000 15 H 2.499521 4.201009 1.109458 1.768771 0.000000 16 C 3.539804 2.189421 1.542632 2.181356 2.176558 17 H 4.206825 2.497608 2.181355 2.285118 2.884438 18 H 4.200334 2.497810 2.175902 2.884353 2.272655 19 O 4.989485 3.634004 3.698200 3.304157 4.693120 20 O 3.632441 4.990302 3.174506 2.363825 4.089604 21 C 4.676067 4.676874 3.526737 2.735304 4.400738 22 H 4.606737 4.607650 3.112535 2.277138 3.792613 23 H 5.611713 5.612874 4.601128 3.740249 5.438390 16 17 18 19 20 16 C 0.000000 17 H 1.110264 0.000000 18 H 1.108745 1.767585 0.000000 19 O 3.174239 2.364179 4.088628 0.000000 20 O 3.697379 3.303958 4.691995 2.331734 0.000000 21 C 3.526110 2.735139 4.399752 1.457011 1.457665 22 H 3.112175 2.277165 3.792107 2.083795 2.083960 23 H 4.600641 3.740361 5.437602 2.084963 2.085289 21 22 23 21 C 0.000000 22 H 1.097111 0.000000 23 H 1.098536 1.862934 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7603023 0.9157148 0.8793343 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.2219316582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.001173 -0.000079 0.000500 Rot= 1.000000 0.000003 0.000143 -0.000007 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) = -0.551077309993E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003548420 0.003457051 -0.005538248 2 6 -0.001016022 -0.004405911 0.005142803 3 6 -0.000984984 0.000997921 0.002404658 4 6 -0.002892598 -0.001509505 -0.002855654 5 1 0.000309285 0.000410981 0.001155147 6 1 0.000471216 -0.000488951 0.001213032 7 6 0.002593375 0.000346611 -0.000731434 8 1 -0.000348118 -0.000425164 -0.000122815 9 6 0.000932113 0.001351222 -0.001004931 10 1 0.000574331 -0.000887215 0.000535893 11 1 0.000208919 0.000614817 -0.000150897 12 1 0.000570605 0.000531831 -0.000376379 13 6 -0.002104277 -0.000225391 0.000718365 14 1 0.001012231 0.000336337 -0.000116354 15 1 -0.000198191 0.000072986 0.000391303 16 6 -0.001640184 0.000789313 0.000532668 17 1 0.001350213 -0.000342716 0.000002046 18 1 -0.000439848 -0.000241175 0.000579555 19 8 0.002208374 -0.000186478 -0.000763477 20 8 0.002340731 -0.000430376 -0.000987661 21 6 0.000710946 0.000261922 0.000112144 22 1 0.000059218 -0.000002251 -0.000102653 23 1 -0.000168915 -0.000025860 -0.000037113 ------------------------------------------------------------------- Cartesian Forces: Max 0.005538248 RMS 0.001576196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000051192 at pt 23 Maximum DWI gradient std dev = 0.560533009 at pt 27 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25508 NET REACTION COORDINATE UP TO THIS POINT = 6.93406 # 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 -2.106261 -0.729805 -0.662058 2 6 0 -1.532720 -1.422077 0.339400 3 6 0 -1.529698 1.419665 0.337154 4 6 0 -2.106975 0.731086 -0.659644 5 1 0 -2.606356 -1.223058 -1.488830 6 1 0 -2.606584 1.224705 -1.486755 7 6 0 0.981983 -0.671781 -1.235003 8 1 0 0.498805 -1.449889 -1.785747 9 6 0 0.980062 0.673061 -1.233678 10 1 0 0.499308 1.450469 -1.785385 11 1 0 -1.532002 2.508910 0.359636 12 1 0 -1.528907 -2.507992 0.357029 13 6 0 -0.841500 0.771165 1.500111 14 1 0 0.210634 1.141824 1.518121 15 1 0 -1.306862 1.137546 2.440668 16 6 0 -0.841779 -0.771479 1.500525 17 1 0 0.210386 -1.141845 1.519261 18 1 0 -1.308218 -1.137620 2.440597 19 8 0 1.821620 -1.165877 -0.220834 20 8 0 1.822189 1.165671 -0.221167 21 6 0 2.436149 0.000109 0.400947 22 1 0 2.182444 -0.000029 1.468119 23 1 0 3.507529 -0.000250 0.159334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345774 0.000000 3 C 2.439482 2.841745 0.000000 4 C 1.460893 2.442124 1.342012 0.000000 5 H 1.084871 2.129490 3.387831 2.180736 0.000000 6 H 2.179578 3.390204 2.127048 1.085072 2.447765 7 C 3.141479 3.060298 3.626896 3.441038 3.639301 8 H 2.927041 2.940089 4.105591 3.579784 3.127561 9 C 3.438048 3.630186 3.053494 3.140490 4.064821 10 H 3.578331 4.110399 2.936493 2.928740 4.108631 11 H 3.444257 3.931039 1.089479 2.128423 4.301006 12 H 2.129279 1.086065 3.927708 3.443750 2.493822 13 C 2.920190 2.575916 1.498878 2.503512 4.003175 14 H 3.691095 3.316965 2.121470 3.206661 4.750774 15 H 3.708497 3.319339 2.134014 3.227588 4.764671 16 C 2.505477 1.499629 2.574447 2.919717 3.500556 17 H 3.208549 2.123445 3.314605 3.691295 4.121801 18 H 3.229498 2.132217 3.318619 3.706962 4.139186 19 O 3.976568 3.410440 4.269393 4.384619 4.606306 20 O 4.384055 4.273885 3.407548 3.977368 5.188931 21 C 4.721891 4.216435 4.212737 4.722198 5.522161 22 H 4.843885 4.135054 4.132144 4.843658 5.759510 23 H 5.720278 5.240051 5.236548 5.720860 6.449132 6 7 8 9 10 6 H 0.000000 7 C 4.066676 0.000000 8 H 4.109294 1.068752 0.000000 9 C 3.637635 1.344845 2.245731 0.000000 10 H 3.128373 2.244960 2.900359 1.067646 0.000000 11 H 2.492602 4.356580 4.939528 3.495633 3.138094 12 H 4.300460 3.494396 3.134117 4.352514 4.936903 13 C 3.498940 3.589991 4.186450 3.286535 3.612991 14 H 4.119813 3.385829 4.208987 2.895541 3.330428 15 H 4.137816 4.692871 5.274262 4.352768 4.606485 16 C 4.002889 3.289250 3.613446 3.589104 4.187216 17 H 4.751001 2.898671 3.331839 3.385994 4.210018 18 H 4.763447 4.355694 4.607042 4.692024 5.274873 19 O 5.189068 1.406293 2.068684 2.261806 3.322890 20 O 4.606433 2.260540 3.322712 1.406066 2.068309 21 C 5.521975 2.289622 3.261507 2.290208 3.261127 22 H 5.758997 3.033023 3.940099 3.032900 3.939820 23 H 6.449225 2.962012 3.864869 2.963430 3.864701 11 12 13 14 15 11 H 0.000000 12 H 5.016904 0.000000 13 C 2.190258 3.540062 0.000000 14 H 2.499558 4.206578 1.115660 0.000000 15 H 2.502403 4.204855 1.111506 1.775924 0.000000 16 C 3.541043 2.189796 1.542644 2.183715 2.178199 17 H 4.208165 2.498455 2.183218 2.283670 2.889058 18 H 4.204481 2.503574 2.178486 2.890283 2.275166 19 O 5.008771 3.655302 3.715642 3.308282 4.709220 20 O 3.659538 5.005992 3.195883 2.371244 4.108177 21 C 4.694892 4.691926 3.541987 2.739436 4.411843 22 H 4.617426 4.615032 3.120898 2.279115 3.796734 23 H 5.633194 5.629702 4.615931 3.744350 5.447700 16 17 18 19 20 16 C 0.000000 17 H 1.115605 0.000000 18 H 1.111468 1.776243 0.000000 19 O 3.195673 2.371621 4.108516 0.000000 20 O 3.716651 3.309324 4.710582 2.331548 0.000000 21 C 3.542490 2.740202 4.413036 1.457320 1.456883 22 H 3.121236 2.279336 3.797966 2.083737 2.083825 23 H 4.616283 3.744836 5.448779 2.084587 2.084352 21 22 23 21 C 0.000000 22 H 1.096915 0.000000 23 H 1.098286 1.862463 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7567379 0.9069328 0.8718813 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.6271154357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.001261 0.000067 0.000595 Rot= 1.000000 -0.000014 0.000056 0.000005 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) = -0.555061412848E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403755 -0.002480958 0.005194847 2 6 -0.002506130 0.004100083 -0.002939804 3 6 -0.002121131 0.000234654 0.000970191 4 6 -0.000705022 -0.000130795 0.001309088 5 1 -0.000215432 -0.000340244 -0.001058826 6 1 -0.000404415 0.000409845 -0.001067000 7 6 0.001023811 0.000027852 -0.000867115 8 1 0.000137681 0.000291847 0.000179063 9 6 0.001878458 -0.000807437 -0.000931984 10 1 -0.000185346 0.000112486 0.000009213 11 1 0.000225331 -0.000142257 -0.000137658 12 1 -0.000167432 -0.001252778 0.000098762 13 6 -0.000217981 0.000161750 0.000784195 14 1 -0.001051961 -0.000415359 0.000259264 15 1 0.000292867 -0.000157426 -0.000905226 16 6 -0.000826044 -0.000533811 0.000717876 17 1 -0.001157584 0.000318256 0.000121703 18 1 0.000403999 0.000233578 -0.000706131 19 8 0.002164352 0.000118091 -0.000691993 20 8 0.002135793 0.000423052 -0.000407244 21 6 0.000896914 -0.000211423 0.000099217 22 1 0.000008438 0.000016064 0.000022690 23 1 -0.000012921 0.000024929 -0.000053128 ------------------------------------------------------------------- Cartesian Forces: Max 0.005194847 RMS 0.001214722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000037007 at pt 23 Maximum DWI gradient std dev = 0.555695374 at pt 27 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25544 NET REACTION COORDINATE UP TO THIS POINT = 7.18950 # 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 -2.116566 -0.731660 -0.654053 2 6 0 -1.540507 -1.418689 0.339260 3 6 0 -1.544609 1.421482 0.343466 4 6 0 -2.115653 0.730611 -0.656881 5 1 0 -2.612371 -1.223335 -1.489543 6 1 0 -2.612116 1.222416 -1.491456 7 6 0 0.992450 -0.672274 -1.238726 8 1 0 0.508880 -1.450300 -1.788682 9 6 0 0.993615 0.672002 -1.239193 10 1 0 0.511086 1.449017 -1.789310 11 1 0 -1.545520 2.509135 0.364231 12 1 0 -1.545721 -2.509775 0.363438 13 6 0 -0.850874 0.771259 1.503236 14 1 0 0.196526 1.140791 1.524238 15 1 0 -1.317682 1.136162 2.439368 16 6 0 -0.850382 -0.771410 1.501969 17 1 0 0.197504 -1.141194 1.522343 18 1 0 -1.316359 -1.137738 2.438852 19 8 0 1.833323 -1.165932 -0.225274 20 8 0 1.833200 1.165894 -0.224345 21 6 0 2.443524 -0.000327 0.400935 22 1 0 2.183718 -0.000378 1.466536 23 1 0 3.516175 -0.000190 0.165053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338104 0.000000 3 C 2.440942 2.840177 0.000000 4 C 1.462275 2.437742 1.343164 0.000000 5 H 1.088857 2.128750 3.390442 2.181275 0.000000 6 H 2.182940 3.387522 2.132167 1.088513 2.445752 7 C 3.164072 3.076207 3.650180 3.459326 3.655313 8 H 2.949032 2.954509 4.124318 3.595208 3.143757 9 C 3.462063 3.644760 3.083684 3.163869 4.081435 10 H 3.598433 4.118687 2.962325 2.949281 4.121567 11 H 3.444670 3.927907 1.087852 2.128584 4.301858 12 H 2.126698 1.091366 3.931308 3.444703 2.495237 13 C 2.917986 2.574162 1.499708 2.503483 4.004748 14 H 3.688010 3.312461 2.122394 3.204949 4.749933 15 H 3.700841 3.314720 2.127371 3.223040 4.762330 16 C 2.500646 1.499045 2.575433 2.918495 3.501140 17 H 3.203020 2.120701 3.315420 3.688274 4.119903 18 H 3.220449 2.130132 3.315471 3.703129 4.137543 19 O 3.996757 3.430061 4.292854 4.401997 4.622323 20 O 4.402955 4.287146 3.434723 3.996248 5.203099 21 C 4.737327 4.229428 4.234388 4.737018 5.534594 22 H 4.850166 4.141523 4.145285 4.850550 5.765110 23 H 5.738794 5.254762 5.259706 5.738217 6.464739 6 7 8 9 10 6 H 0.000000 7 C 4.080027 0.000000 8 H 4.119753 1.068464 0.000000 9 C 3.656211 1.344277 2.245234 0.000000 10 H 3.145545 2.243821 2.899318 1.067340 0.000000 11 H 2.497368 4.374029 4.953052 3.520402 3.160888 12 H 4.301986 3.519325 3.158400 4.374969 4.953465 13 C 3.503383 3.605549 4.197735 3.306494 3.627003 14 H 4.121837 3.399216 4.217435 2.914046 3.342686 15 H 4.139369 4.704840 5.282283 4.369135 4.617790 16 C 4.004952 3.304128 3.624481 3.605236 4.197190 17 H 4.750115 2.911241 3.339968 3.398169 4.215990 18 H 4.764098 4.367131 4.615326 4.705226 5.282822 19 O 5.202821 1.406360 2.068637 2.260784 3.321517 20 O 4.622726 2.261568 3.323468 1.406679 2.068153 21 C 5.534956 2.290331 3.261854 2.290040 3.260689 22 H 5.765844 3.031337 3.937487 3.031404 3.936874 23 H 6.464884 2.965043 3.868297 2.964297 3.866561 11 12 13 14 15 11 H 0.000000 12 H 5.018910 0.000000 13 C 2.190908 3.542194 0.000000 14 H 2.500541 4.208267 1.110873 0.000000 15 H 2.498631 4.201707 1.107884 1.769267 0.000000 16 C 3.541136 2.191269 1.542670 2.180143 2.176216 17 H 4.207643 2.500981 2.181040 2.281986 2.884974 18 H 4.201934 2.498486 2.176310 2.883927 2.273901 19 O 5.026949 3.683807 3.734350 3.325789 4.725334 20 O 3.683269 5.027239 3.216291 2.395178 4.126052 21 C 4.712878 4.713046 3.558577 2.759160 4.426453 22 H 4.628169 4.628457 3.131376 2.292276 3.807614 23 H 5.653065 5.653332 4.632168 3.764212 5.461682 16 17 18 19 20 16 C 0.000000 17 H 1.111404 0.000000 18 H 1.108639 1.769684 0.000000 19 O 3.215788 2.393884 4.125392 0.000000 20 O 3.732950 3.324015 4.724305 2.331826 0.000000 21 C 3.557620 2.757488 4.425328 1.457092 1.457238 22 H 3.130736 2.291205 3.806511 2.084110 2.083779 23 H 4.631300 3.762672 5.460546 2.084058 2.084175 21 22 23 21 C 0.000000 22 H 1.096816 0.000000 23 H 1.098281 1.862606 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7562395 0.8985346 0.8643326 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.1167293350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.001000 -0.000008 0.000511 Rot= 1.000000 -0.000009 0.000134 -0.000033 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) = -0.558519192782E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002758791 0.002463979 -0.003923151 2 6 -0.000413746 -0.003543996 0.003812308 3 6 -0.001448710 -0.001639652 -0.001522806 4 6 -0.001173450 0.001065833 0.001527753 5 1 0.000123037 0.000221892 0.000581797 6 1 0.000367559 -0.000306778 0.000591420 7 6 0.001404898 -0.000317109 -0.000578095 8 1 0.000086328 0.000178793 0.000108535 9 6 0.001341416 0.000118022 -0.000256881 10 1 -0.000163454 0.000276051 -0.000168655 11 1 0.000037145 0.000490804 0.000032147 12 1 0.000414808 0.000871374 -0.000156158 13 6 -0.002149830 -0.000236593 -0.000339097 14 1 0.000992500 0.000398804 -0.000123545 15 1 -0.000345448 0.000241030 0.001107795 16 6 -0.001379522 0.000397475 0.000010038 17 1 0.000873677 -0.000207642 0.000021610 18 1 -0.000335928 -0.000226971 0.000558518 19 8 0.001848584 -0.000149169 -0.000506175 20 8 0.001821671 -0.000164530 -0.000745571 21 6 0.000866970 0.000111911 -0.000055559 22 1 -0.000013400 -0.000025411 0.000037236 23 1 0.000003686 -0.000018117 -0.000013463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003923151 RMS 0.001167251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000026539 at pt 23 Maximum DWI gradient std dev = 0.558628405 at pt 27 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25579 NET REACTION COORDINATE UP TO THIS POINT = 7.44529 # 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 -2.124702 -0.729455 -0.655973 2 6 0 -1.555291 -1.421914 0.346866 3 6 0 -1.551394 1.418428 0.342919 4 6 0 -2.126674 0.732197 -0.650862 5 1 0 -2.620632 -1.220880 -1.489084 6 1 0 -2.622462 1.224259 -1.484088 7 6 0 1.004280 -0.672212 -1.242401 8 1 0 0.520604 -1.448876 -1.791882 9 6 0 1.003652 0.672351 -1.242062 10 1 0 0.519475 1.450982 -1.792043 11 1 0 -1.554786 2.508126 0.366759 12 1 0 -1.553572 -2.508374 0.365736 13 6 0 -0.861668 0.771086 1.504856 14 1 0 0.189061 1.140716 1.521381 15 1 0 -1.324369 1.138061 2.446092 16 6 0 -0.861866 -0.771649 1.506013 17 1 0 0.188796 -1.140190 1.523068 18 1 0 -1.325343 -1.137791 2.446397 19 8 0 1.844664 -1.165904 -0.228793 20 8 0 1.844855 1.165918 -0.229118 21 6 0 2.451363 0.000072 0.400446 22 1 0 2.184914 -0.000154 1.464714 23 1 0 3.525676 -0.000034 0.171182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345145 0.000000 3 C 2.437184 2.840347 0.000000 4 C 1.461662 2.441748 1.337707 0.000000 5 H 1.086976 2.132153 3.386067 2.181999 0.000000 6 H 2.179573 3.390203 2.126697 1.087289 2.445145 7 C 3.183975 3.104710 3.662715 3.482120 3.674489 8 H 2.967406 2.980655 4.131825 3.614843 3.164021 9 C 3.477809 3.668627 3.097911 3.186227 4.096434 10 H 3.610627 4.139217 2.974495 2.970026 4.134114 11 H 3.442777 3.930090 1.089965 2.125213 4.299496 12 H 2.129467 1.086625 3.926868 3.444302 2.497321 13 C 2.918230 2.575132 1.498290 2.499775 4.003194 14 H 3.686721 3.315015 2.120160 3.201274 4.747042 15 H 3.708228 3.318666 2.133889 3.224832 4.767652 16 C 2.504140 1.499101 2.573844 2.917774 3.502238 17 H 3.204558 2.122418 3.311727 3.686896 4.119763 18 H 3.229615 2.131111 3.318128 3.705671 4.143994 19 O 4.016072 3.457834 4.305674 4.421816 4.640066 20 O 4.419505 4.311568 3.453331 4.017341 5.217747 21 C 4.752746 4.251845 4.247011 4.753912 5.548529 22 H 4.858187 4.154530 4.150999 4.858167 5.771339 23 H 5.756997 5.279094 5.274293 5.758557 6.482596 6 7 8 9 10 6 H 0.000000 7 C 4.099789 0.000000 8 H 4.137542 1.067276 0.000000 9 C 3.675851 1.344563 2.243934 0.000000 10 H 3.165124 2.246129 2.899858 1.069193 0.000000 11 H 2.492765 4.387798 4.962342 3.536097 3.174986 12 H 4.300805 3.535562 3.174910 4.386503 4.962865 13 C 3.498507 3.621091 4.208015 3.321856 3.638593 14 H 4.116368 3.404377 4.218248 2.918825 3.344281 15 H 4.139902 4.722783 5.296847 4.386233 4.632436 16 C 4.003005 3.323578 3.639501 3.621769 4.210150 17 H 4.747291 2.920931 3.345784 3.405177 4.220601 18 H 4.765555 4.387612 4.633282 4.722876 5.298063 19 O 5.219565 1.406193 2.067959 2.261237 3.323848 20 O 4.640611 2.260981 3.321599 1.406160 2.068968 21 C 5.549216 2.290188 3.260917 2.290339 3.262566 22 H 5.771090 3.028867 3.933718 3.028907 3.935218 23 H 6.483704 2.967740 3.870817 2.968158 3.872589 11 12 13 14 15 11 H 0.000000 12 H 5.016500 0.000000 13 C 2.189289 3.539941 0.000000 14 H 2.498793 4.205727 1.113970 0.000000 15 H 2.500759 4.204391 1.111165 1.773575 0.000000 16 C 3.540476 2.189726 1.542736 2.182161 2.178222 17 H 4.205632 2.499438 2.181005 2.280907 2.886532 18 H 4.203600 2.501947 2.178372 2.888022 2.275852 19 O 5.040778 3.701850 3.752559 3.335360 4.744052 20 O 3.703263 5.040195 3.238491 2.409675 4.147469 21 C 4.726595 4.725781 3.576361 2.770482 4.442503 22 H 4.634904 4.634133 3.142941 2.299614 3.817551 23 H 5.669234 5.668190 4.649957 3.775890 5.476624 16 17 18 19 20 16 C 0.000000 17 H 1.113555 0.000000 18 H 1.110492 1.773460 0.000000 19 O 3.238872 2.410721 4.148057 0.000000 20 O 3.753823 3.336288 4.745061 2.331821 0.000000 21 C 3.577055 2.771225 4.443439 1.457232 1.457188 22 H 3.143212 2.299472 3.818353 2.083917 2.084329 23 H 4.650558 3.776549 5.477543 2.084475 2.084428 21 22 23 21 C 0.000000 22 H 1.097115 0.000000 23 H 1.098504 1.863027 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7550254 0.8900490 0.8567942 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.5709648791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.001201 -0.000028 0.000371 Rot= 1.000000 0.000023 0.000128 0.000057 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) = -0.561392048158E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164317 -0.002445804 0.004006014 2 6 -0.002072020 0.003317964 -0.003343957 3 6 -0.000146354 0.003385119 0.004229427 4 6 -0.002605937 -0.002798144 -0.003903395 5 1 0.000161562 -0.000001377 -0.000015890 6 1 -0.000225777 0.000139990 -0.000152475 7 6 0.001100044 0.000421745 -0.000269251 8 1 -0.000164877 -0.000302319 -0.000199076 9 6 0.000985133 0.000263616 -0.000665809 10 1 0.000248132 -0.000462616 0.000292773 11 1 0.000279071 -0.000099877 -0.000098833 12 1 -0.000157549 -0.001005780 0.000046840 13 6 -0.000243745 -0.000190746 0.001161421 14 1 -0.000194914 -0.000206315 0.000147920 15 1 0.000121964 -0.000129335 -0.000733238 16 6 -0.001177167 -0.000082704 0.000668722 17 1 -0.000170818 -0.000023375 -0.000024351 18 1 0.000156391 0.000146401 -0.000212052 19 8 0.001793526 -0.000008383 -0.000435472 20 8 0.001740273 0.000088466 -0.000380889 21 6 0.000864342 -0.000046089 -0.000013967 22 1 0.000023504 0.000028591 -0.000084997 23 1 -0.000150466 0.000010973 -0.000019465 ------------------------------------------------------------------- Cartesian Forces: Max 0.004229427 RMS 0.001340197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000028970 at pt 30 Maximum DWI gradient std dev = 0.616652440 at pt 37 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25445 NET REACTION COORDINATE UP TO THIS POINT = 7.69975 # 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 -2.136910 -0.732078 -0.649025 2 6 0 -1.560805 -1.418017 0.343991 3 6 0 -1.568281 1.423321 0.352322 4 6 0 -2.135658 0.728935 -0.654571 5 1 0 -2.636094 -1.225000 -1.478168 6 1 0 -2.638281 1.222676 -1.480149 7 6 0 1.013709 -0.672103 -1.244781 8 1 0 0.533736 -1.450226 -1.797039 9 6 0 1.015185 0.672502 -1.245369 10 1 0 0.533266 1.450126 -1.795268 11 1 0 -1.570470 2.510914 0.372665 12 1 0 -1.567100 -2.509073 0.368667 13 6 0 -0.870003 0.771215 1.509542 14 1 0 0.181878 1.138419 1.521854 15 1 0 -1.331108 1.137380 2.451059 16 6 0 -0.871077 -0.771340 1.507319 17 1 0 0.177998 -1.141742 1.523841 18 1 0 -1.336096 -1.137376 2.445430 19 8 0 1.855583 -1.166127 -0.231796 20 8 0 1.855897 1.165727 -0.232011 21 6 0 2.459311 -0.000408 0.399930 22 1 0 2.188185 0.000214 1.462536 23 1 0 3.534722 -0.000477 0.176635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337344 0.000000 3 C 2.443723 2.841360 0.000000 4 C 1.461025 2.436593 1.348303 0.000000 5 H 1.086110 2.124562 3.391832 2.178672 0.000000 6 H 2.182477 3.385513 2.131457 1.085352 2.447677 7 C 3.207011 3.115880 3.688931 3.497108 3.698814 8 H 2.994331 2.995354 4.158786 3.630377 3.193780 9 C 3.502024 3.678595 3.129000 3.206250 4.121474 10 H 3.633969 4.145818 3.004890 2.990730 4.159531 11 H 3.446985 3.929047 1.087785 2.133096 4.303276 12 H 2.125580 1.091353 3.932428 3.443105 2.490460 13 C 2.919650 2.574578 1.500664 2.507400 4.003793 14 H 3.686224 3.310539 2.124154 3.205538 4.746245 15 H 3.708735 3.320023 2.131364 3.234048 4.766828 16 C 2.500738 1.499082 2.576170 2.919547 3.497745 17 H 3.201245 2.119389 3.316851 3.687535 4.115593 18 H 3.221990 2.131971 3.315446 3.705728 4.134283 19 O 4.037633 3.473714 4.332354 4.438469 4.661768 20 O 4.440504 4.322195 3.483217 4.037556 5.238938 21 C 4.770837 4.263106 4.272092 4.770498 5.566869 22 H 4.868407 4.161424 4.167595 4.869168 5.781225 23 H 5.777920 5.291675 5.300821 5.777209 6.505136 6 7 8 9 10 6 H 0.000000 7 C 4.120996 0.000000 8 H 4.160110 1.068100 0.000000 9 C 3.702111 1.344606 2.245464 0.000000 10 H 3.195269 2.244486 2.900353 1.067396 0.000000 11 H 2.496537 4.407460 4.982562 3.561377 3.201705 12 H 4.300174 3.555031 3.197647 4.404058 4.976888 13 C 3.502695 3.635633 4.223595 3.339642 3.654019 14 H 4.119759 3.409428 4.223734 2.927285 3.350214 15 H 4.143715 4.736204 5.312220 4.402816 4.648118 16 C 4.003008 3.337112 3.654198 3.635926 4.220684 17 H 4.748248 2.929888 3.354095 3.414804 4.226167 18 H 4.761901 4.399513 4.646793 4.735628 5.307844 19 O 5.240189 1.406753 2.068328 2.261451 3.322312 20 O 4.664626 2.261107 3.322745 1.406045 2.067368 21 C 5.569208 2.290418 3.261362 2.290266 3.260766 22 H 5.783475 3.026709 3.932658 3.026656 3.931195 23 H 6.507457 2.971028 3.873380 2.970364 3.873162 11 12 13 14 15 11 H 0.000000 12 H 5.019989 0.000000 13 C 2.193102 3.542291 0.000000 14 H 2.505015 4.206300 1.114200 0.000000 15 H 2.502721 4.205790 1.110473 1.775543 0.000000 16 C 3.542567 2.191047 1.542557 2.180850 2.178414 17 H 4.210017 2.499877 2.181265 2.280165 2.886440 18 H 4.202535 2.499572 2.176200 2.887296 2.274768 19 O 5.062001 3.725429 3.770195 3.344773 4.760132 20 O 3.730302 5.057853 3.258708 2.424691 4.166134 21 C 4.748328 4.744087 3.593184 2.782506 4.457463 22 H 4.649616 4.647067 3.154230 2.307444 3.828283 23 H 5.692846 5.688454 4.666235 3.787910 5.490358 16 17 18 19 20 16 C 0.000000 17 H 1.112668 0.000000 18 H 1.109179 1.772519 0.000000 19 O 3.258075 2.428404 4.165955 0.000000 20 O 3.770131 3.350042 4.760440 2.331855 0.000000 21 C 3.593345 2.787509 4.458910 1.456868 1.457165 22 H 3.155374 2.312720 3.831546 2.083683 2.083345 23 H 4.666478 3.792762 5.492252 2.084481 2.084580 21 22 23 21 C 0.000000 22 H 1.096650 0.000000 23 H 1.098348 1.861908 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536093 0.8816527 0.8492196 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.0087235757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.001706 0.000139 0.000793 Rot= 1.000000 -0.000075 0.000101 -0.000079 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) = -0.563302920248E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002405745 0.003114018 -0.003756895 2 6 0.000108787 -0.004038040 0.004924189 3 6 -0.002584965 -0.005359597 -0.005523777 4 6 0.001154896 0.004732379 0.007998118 5 1 -0.000395572 -0.000333776 -0.000830283 6 1 0.000119843 0.000112062 -0.000855038 7 6 0.001473214 0.000023788 -0.000343331 8 1 -0.000164736 0.000095972 0.000131404 9 6 0.001002804 -0.000479168 -0.000163805 10 1 -0.000252524 0.000205622 -0.000167576 11 1 -0.000174035 0.000112038 0.000076901 12 1 0.000425872 0.000789728 -0.000099188 13 6 -0.001448916 0.000867680 -0.000501531 14 1 -0.000572222 -0.000012799 -0.000020975 15 1 0.000324105 -0.000151111 -0.000219834 16 6 -0.000540114 0.000359345 -0.000150724 17 1 0.000407942 0.000062194 0.000220960 18 1 -0.000170575 -0.000252223 0.000158791 19 8 0.001310178 0.000048976 -0.000620440 20 8 0.001652825 0.000067095 -0.000336126 21 6 0.000890837 0.000071952 0.000025070 22 1 -0.000062032 -0.000026449 0.000182148 23 1 -0.000099868 -0.000009688 -0.000128057 ------------------------------------------------------------------- Cartesian Forces: Max 0.007998118 RMS 0.001866197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000057865 at pt 22 Maximum DWI gradient std dev = 0.785842416 at pt 27 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25166 NET REACTION COORDINATE UP TO THIS POINT = 7.95141 # 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 -2.147661 -0.729017 -0.648251 2 6 0 -1.576645 -1.423015 0.352379 3 6 0 -1.569891 1.416861 0.345431 4 6 0 -2.149799 0.733272 -0.641386 5 1 0 -2.655578 -1.221668 -1.474032 6 1 0 -2.653874 1.222799 -1.474437 7 6 0 1.026237 -0.671664 -1.249370 8 1 0 0.545365 -1.452369 -1.800327 9 6 0 1.023565 0.672648 -1.247663 10 1 0 0.553351 1.448991 -1.805484 11 1 0 -1.587561 2.509562 0.376797 12 1 0 -1.583417 -2.511131 0.373880 13 6 0 -0.879608 0.771017 1.508104 14 1 0 0.163945 1.141749 1.531328 15 1 0 -1.349116 1.134365 2.441687 16 6 0 -0.879013 -0.771669 1.510175 17 1 0 0.169375 -1.141049 1.529540 18 1 0 -1.347089 -1.136331 2.448685 19 8 0 1.864960 -1.165524 -0.234569 20 8 0 1.865131 1.166334 -0.233027 21 6 0 2.466753 0.000466 0.399880 22 1 0 2.193228 -0.000477 1.461571 23 1 0 3.542969 0.000038 0.180224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344973 0.000000 3 C 2.434340 2.839892 0.000000 4 C 1.462306 2.442467 1.333189 0.000000 5 H 1.087474 2.130825 3.383932 2.184240 0.000000 6 H 2.179087 3.390872 2.127110 1.089818 2.444468 7 C 3.230830 3.147241 3.693942 3.525719 3.729443 8 H 3.017103 3.022901 4.160657 3.658426 3.225792 9 C 3.518613 3.703111 3.133339 3.231328 4.144366 10 H 3.657646 4.176323 3.022519 3.028927 4.188019 11 H 3.442793 3.932668 1.093294 2.123208 4.299802 12 H 2.130505 1.088349 3.928118 3.446404 2.495400 13 C 2.916835 2.575915 1.498471 2.497021 4.002249 14 H 3.686984 3.316262 2.118544 3.200148 4.750541 15 H 3.695616 3.310161 2.126696 3.210499 4.752955 16 C 2.504015 1.500478 2.573637 2.917012 3.502024 17 H 3.206431 2.124570 3.312108 3.688436 4.124112 18 H 3.224567 2.128235 3.315435 3.699769 4.136077 19 O 4.057438 3.500779 4.336279 4.459732 4.687716 20 O 4.457271 4.346636 3.492385 4.058812 5.261127 21 C 4.787854 4.286913 4.278275 4.788923 5.589583 22 H 4.881130 4.179218 4.173209 4.880849 5.798275 23 H 5.796651 5.316499 5.308108 5.798299 6.530782 6 7 8 9 10 6 H 0.000000 7 C 4.145222 0.000000 8 H 4.183045 1.069716 0.000000 9 C 3.725272 1.344316 2.247178 0.000000 10 H 3.232190 2.242779 2.901375 1.065351 0.000000 11 H 2.493962 4.426800 4.998614 3.582053 3.235841 12 H 4.301672 3.581742 3.221780 4.422918 4.999797 13 C 3.499668 3.649279 4.233168 3.350522 3.673266 14 H 4.120837 3.429912 4.239676 2.946488 3.373477 15 H 4.128709 4.746361 5.317418 4.410680 4.664422 16 C 4.004490 3.354857 3.667646 3.648496 4.239881 17 H 4.752093 2.945654 3.365458 3.425200 4.240062 18 H 4.760679 4.418620 4.662121 4.749252 5.328557 19 O 5.259393 1.406120 2.067658 2.261235 3.320207 20 O 4.686757 2.261621 3.325029 1.407638 2.067192 21 C 5.588200 2.290605 3.262418 2.291074 3.259288 22 H 5.797494 3.026807 3.932355 3.026740 3.932403 23 H 6.529465 2.971340 3.875267 2.972989 3.870441 11 12 13 14 15 11 H 0.000000 12 H 5.020695 0.000000 13 C 2.191710 3.543205 0.000000 14 H 2.504322 4.211471 1.107694 0.000000 15 H 2.492347 4.197661 1.106362 1.765833 0.000000 16 C 3.543030 2.193873 1.542688 2.179307 2.172942 17 H 4.212196 2.506981 2.181013 2.282805 2.883632 18 H 4.200367 2.500148 2.177431 2.883474 2.270707 19 O 5.079363 3.751289 3.784145 3.366801 4.773062 20 O 3.754628 5.077850 3.274355 2.451037 4.181686 21 C 4.767972 4.765781 3.608329 2.808135 4.473875 22 H 4.665982 4.663636 3.168546 2.329706 3.846647 23 H 5.714778 5.711681 4.681544 3.814025 5.507577 16 17 18 19 20 16 C 0.000000 17 H 1.111725 0.000000 18 H 1.110349 1.773278 0.000000 19 O 3.275460 2.446976 4.185447 0.000000 20 O 3.784829 3.362476 4.776212 2.331858 0.000000 21 C 3.608753 2.803058 4.476081 1.457469 1.456629 22 H 3.167927 2.324114 3.846869 2.083743 2.083447 23 H 4.681690 3.808395 5.509076 2.084779 2.084745 21 22 23 21 C 0.000000 22 H 1.096359 0.000000 23 H 1.098403 1.861088 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7546581 0.8740837 0.8420502 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.5314606769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.002741 -0.000252 0.001086 Rot= 1.000000 0.000079 0.000098 0.000040 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) = -0.564509040661E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663475 -0.002893997 0.004181107 2 6 -0.001663900 0.003137509 -0.002905305 3 6 0.000777903 0.007854165 0.008167951 4 6 -0.004882724 -0.005766174 -0.009327620 5 1 0.000589913 0.000346741 -0.000181059 6 1 0.000370696 -0.000102544 0.000733918 7 6 0.000491741 -0.000794607 -0.000263533 8 1 0.000150511 0.000759375 0.000378236 9 6 0.002658562 -0.000659090 0.000202034 10 1 -0.001055633 0.000935555 -0.000295197 11 1 0.001093070 -0.001457433 -0.000354209 12 1 0.000202436 0.000005184 0.000063716 13 6 -0.001539918 -0.001497491 -0.000625628 14 1 0.002642331 0.000580620 -0.000021466 15 1 -0.000774701 0.000763189 0.001712666 16 6 -0.002081387 -0.000921829 -0.000301615 17 1 0.000456575 -0.000154003 -0.000191644 18 1 0.000348728 0.000094582 0.000147882 19 8 0.001526485 0.000144835 -0.000276638 20 8 0.000902829 -0.000190143 -0.000855049 21 6 0.000770647 -0.000208546 -0.000069754 22 1 -0.000179760 -0.000003881 0.000271891 23 1 -0.000140929 0.000027983 -0.000190685 ------------------------------------------------------------------- Cartesian Forces: Max 0.009327620 RMS 0.002294876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000097824 at pt 26 Maximum DWI gradient std dev = 1.253316564 at pt 34 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24716 NET REACTION COORDINATE UP TO THIS POINT = 8.19857 # 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 -2.158751 -0.731069 -0.645521 2 6 0 -1.581524 -1.418898 0.351183 3 6 0 -1.592017 1.423729 0.358090 4 6 0 -2.160778 0.730270 -0.646527 5 1 0 -2.667534 -1.220912 -1.473789 6 1 0 -2.672878 1.222884 -1.467896 7 6 0 1.030957 -0.674357 -1.248101 8 1 0 0.562886 -1.448404 -1.808244 9 6 0 1.036484 0.669856 -1.252192 10 1 0 0.553924 1.452077 -1.804291 11 1 0 -1.594801 2.507616 0.377453 12 1 0 -1.590589 -2.507435 0.376460 13 6 0 -0.892785 0.772208 1.513195 14 1 0 0.159072 1.143182 1.527868 15 1 0 -1.358720 1.136189 2.456291 16 6 0 -0.891541 -0.770947 1.512139 17 1 0 0.157799 -1.139208 1.534221 18 1 0 -1.360904 -1.136007 2.450154 19 8 0 1.872693 -1.167433 -0.234911 20 8 0 1.873727 1.164163 -0.238156 21 6 0 2.472959 -0.001827 0.399587 22 1 0 2.195602 -0.000186 1.460894 23 1 0 3.549614 -0.002127 0.182299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341536 0.000000 3 C 2.443680 2.842655 0.000000 4 C 1.461340 2.439238 1.346710 0.000000 5 H 1.088501 2.132871 3.392144 2.179054 0.000000 6 H 2.181412 3.388084 2.131389 1.086076 2.443809 7 C 3.246622 3.152318 3.723145 3.538650 3.745463 8 H 3.045292 3.043434 4.193537 3.676214 3.255645 9 C 3.541210 3.713176 3.173381 3.254683 4.164596 10 H 3.669806 4.177165 3.046598 3.038261 4.199035 11 H 3.442905 3.926625 1.084064 2.127869 4.298811 12 H 2.126671 1.088867 3.931206 3.443014 2.497673 13 C 2.919343 2.574020 1.499225 2.504788 4.005538 14 H 3.689002 3.313384 2.124476 3.206273 4.752745 15 H 3.707822 3.318071 2.130624 3.230410 4.765968 16 C 2.502580 1.497911 2.576644 2.919666 3.503197 17 H 3.206907 2.122039 3.318702 3.691396 4.127627 18 H 3.222380 2.129408 3.313969 3.703001 4.136643 19 O 4.075727 3.512600 4.366919 4.476560 4.706521 20 O 4.474230 4.354112 3.526226 4.078267 5.276213 21 C 4.803829 4.295261 4.307895 4.806436 5.605388 22 H 4.891990 4.184601 4.194016 4.894163 5.809701 23 H 5.813955 5.325818 5.338571 5.816522 6.548358 6 7 8 9 10 6 H 0.000000 7 C 4.167281 0.000000 8 H 4.209725 1.063954 0.000000 9 C 3.756558 1.344231 2.240651 0.000000 10 H 3.252375 2.249140 2.900498 1.072169 0.000000 11 H 2.493612 4.434184 5.008291 3.599550 3.239011 12 H 4.299799 3.587739 3.245293 4.432741 5.003233 13 C 3.501249 3.663071 4.252299 3.373414 3.682514 14 H 4.123213 3.430690 4.243704 2.953408 3.369660 15 H 4.139296 4.765622 5.344057 4.439292 4.680871 16 C 4.003639 3.365153 3.687716 3.665340 4.246165 17 H 4.754462 2.952932 3.381089 3.436408 4.244684 18 H 4.757810 4.428454 4.683215 4.766128 5.335265 19 O 5.281674 1.406484 2.066377 2.260473 3.326250 20 O 4.710343 2.260621 3.317979 1.404843 2.068225 21 C 5.609549 2.290533 3.258140 2.289758 3.263987 22 H 5.811695 3.024824 3.930694 3.025450 3.932634 23 H 6.553106 2.973478 3.869693 2.970715 3.877552 11 12 13 14 15 11 H 0.000000 12 H 5.015052 0.000000 13 C 2.189607 3.540502 0.000000 14 H 2.502239 4.208807 1.115455 0.000000 15 H 2.501622 4.201840 1.113107 1.779244 0.000000 16 C 3.539923 2.189481 1.543155 2.183557 2.178726 17 H 4.208211 2.503859 2.181210 2.282400 2.885737 18 H 4.198426 2.496753 2.176766 2.890613 2.272206 19 O 5.089645 3.763469 3.803413 3.373845 4.794922 20 O 3.770216 5.085260 3.297643 2.461570 4.208271 21 C 4.779588 4.773995 3.628703 2.817470 4.495206 22 H 4.672266 4.668783 3.183938 2.336500 3.862042 23 H 5.727294 5.721534 4.701679 3.823358 5.527978 16 17 18 19 20 16 C 0.000000 17 H 1.112303 0.000000 18 H 1.110604 1.773528 0.000000 19 O 3.293991 2.464039 4.203178 0.000000 20 O 3.801959 3.375092 4.793812 2.331598 0.000000 21 C 3.626179 2.817978 4.493294 1.456553 1.457849 22 H 3.182318 2.335678 3.862312 2.083864 2.084726 23 H 4.699299 3.824272 5.526484 2.084243 2.084613 21 22 23 21 C 0.000000 22 H 1.096951 0.000000 23 H 1.098363 1.862299 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522586 0.8659188 0.8348945 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.9609286392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.005350 -0.000460 0.001259 Rot= 1.000000 0.000131 0.000238 0.000081 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) = -0.567236755089E-01 A.U. after 13 cycles NFock= 12 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001421823 0.000612061 -0.000142611 2 6 -0.002070108 -0.000566680 -0.000212336 3 6 -0.001991042 -0.005811566 -0.005045925 4 6 0.000283213 0.003053057 0.006067811 5 1 0.000827622 -0.000151331 0.000371230 6 1 0.000523300 0.000153524 -0.000777721 7 6 0.002676353 0.001276058 -0.000305871 8 1 -0.001473938 -0.001566488 -0.000531565 9 6 -0.000841997 0.001841209 -0.001063185 10 1 0.000693660 -0.001646911 0.000927732 11 1 -0.000209816 0.002166103 0.000294135 12 1 0.000489905 -0.000256209 -0.000190593 13 6 -0.000728579 0.000786519 0.001174344 14 1 -0.001180662 -0.000484060 -0.000024069 15 1 0.000992522 -0.000405309 -0.001134643 16 6 -0.000667705 0.000968107 0.000613888 17 1 0.000365090 -0.000013371 -0.000046784 18 1 0.000243231 -0.000047863 -0.000146911 19 8 0.001120731 -0.000314504 -0.000146353 20 8 0.001896847 0.000031097 0.000380031 21 6 0.000676085 0.000364474 0.000069419 22 1 -0.000087062 0.000042422 -0.000041486 23 1 -0.000115828 -0.000030340 -0.000088537 ------------------------------------------------------------------- Cartesian Forces: Max 0.006067811 RMS 0.001526567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0006609272 Current lowest Hessian eigenvalue = 0.0001663680 Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000076173 at pt 23 Maximum DWI gradient std dev = 1.192815854 at pt 37 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 8.44796 # 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 -2.175510 -0.732117 -0.637757 2 6 0 -1.599706 -1.420138 0.355304 3 6 0 -1.596084 1.418115 0.352723 4 6 0 -2.175448 0.730149 -0.639447 5 1 0 -2.679114 -1.223862 -1.468158 6 1 0 -2.682587 1.221850 -1.467599 7 6 0 1.045728 -0.670779 -1.254735 8 1 0 0.556170 -1.454153 -1.802892 9 6 0 1.040571 0.673698 -1.250763 10 1 0 0.571641 1.446633 -1.811527 11 1 0 -1.608527 2.508831 0.380382 12 1 0 -1.602418 -2.507683 0.379304 13 6 0 -0.899810 0.772168 1.512714 14 1 0 0.151349 1.140141 1.526635 15 1 0 -1.362475 1.139661 2.454360 16 6 0 -0.901412 -0.770406 1.513527 17 1 0 0.149776 -1.139448 1.529772 18 1 0 -1.367145 -1.134446 2.454977 19 8 0 1.882033 -1.165768 -0.239795 20 8 0 1.882918 1.166331 -0.237268 21 6 0 2.479463 0.000339 0.400063 22 1 0 2.196972 -0.001093 1.460302 23 1 0 3.556877 -0.000610 0.186126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338318 0.000000 3 C 2.437270 2.838257 0.000000 4 C 1.462267 2.438185 1.339165 0.000000 5 H 1.088574 2.128064 3.386532 2.181421 0.000000 6 H 2.182602 3.387582 2.128986 1.088483 2.445715 7 C 3.280366 3.186234 3.731832 3.566111 3.771723 8 H 3.056297 3.050700 4.186741 3.685989 3.260696 9 C 3.563042 3.732916 3.174473 3.274091 4.181393 10 H 3.697503 4.198605 3.063303 3.071420 4.221001 11 H 3.444099 3.929059 1.091137 2.127242 4.300726 12 H 2.124966 1.087813 3.925893 3.442350 2.494110 13 C 2.918016 2.575978 1.499208 2.502163 4.004454 14 H 3.688390 3.315606 2.123408 3.205307 4.750664 15 H 3.704830 3.318868 2.132835 3.224944 4.765073 16 C 2.500563 1.500415 2.572870 2.917213 3.500898 17 H 3.204849 2.125758 3.312793 3.688844 4.122781 18 H 3.221851 2.131743 3.314732 3.702097 4.137661 19 O 4.100010 3.541378 4.373195 4.496374 4.724014 20 O 4.498371 4.378314 3.537646 4.101504 5.295304 21 C 4.825177 4.319650 4.315369 4.825080 5.621372 22 H 4.904575 4.201128 4.198590 4.905275 5.817839 23 H 5.837307 5.351078 5.347293 5.837391 6.566626 6 7 8 9 10 6 H 0.000000 7 C 4.186608 0.000000 8 H 4.214613 1.074159 0.000000 9 C 3.769535 1.344492 2.251053 0.000000 10 H 3.280063 2.240136 2.900840 1.063852 0.000000 11 H 2.494986 4.452930 5.015759 3.611934 3.268923 12 H 4.299678 3.613444 3.245213 4.445637 5.016262 13 C 3.501825 3.677769 4.250838 3.378103 3.697384 14 H 4.123507 3.437348 4.240282 2.953341 3.378448 15 H 4.138987 4.778547 5.341653 4.440685 4.693913 16 C 4.003596 3.385934 3.686555 3.673967 4.259240 17 H 4.752077 2.962408 3.372068 3.436915 4.246182 18 H 4.761210 4.449595 4.683032 4.774828 5.350131 19 O 5.295657 1.405177 2.069867 2.261360 3.318450 20 O 4.728703 2.260774 3.328419 1.406914 2.067923 21 C 5.623790 2.290055 3.266131 2.291080 3.259246 22 H 5.820506 3.024115 3.930910 3.023653 3.929692 23 H 6.569637 2.971713 3.882425 2.975086 3.872566 11 12 13 14 15 11 H 0.000000 12 H 5.016517 0.000000 13 C 2.190994 3.540579 0.000000 14 H 2.506865 4.206981 1.113792 0.000000 15 H 2.497309 4.203159 1.111668 1.775482 0.000000 16 C 3.540822 2.189978 1.542576 2.181437 2.178555 17 H 4.209829 2.503163 2.180871 2.279591 2.887231 18 H 4.199484 2.499910 2.177484 2.888145 2.274111 19 O 5.106007 3.784893 3.816482 3.381237 4.806278 20 O 3.791304 5.101579 3.310797 2.471917 4.216414 21 C 4.796309 4.790862 3.640494 2.826380 4.503185 22 H 4.684844 4.678345 3.192293 2.343371 3.867703 23 H 5.745992 5.739430 4.713712 3.833523 5.535804 16 17 18 19 20 16 C 0.000000 17 H 1.114204 0.000000 18 H 1.111647 1.776816 0.000000 19 O 3.313309 2.476444 4.221366 0.000000 20 O 3.816900 3.382725 4.806731 2.332101 0.000000 21 C 3.642000 2.828921 4.506306 1.458131 1.456570 22 H 3.192907 2.343436 3.869986 2.084703 2.084048 23 H 4.714968 3.835450 5.538886 2.084252 2.084024 21 22 23 21 C 0.000000 22 H 1.097228 0.000000 23 H 1.098450 1.863564 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7542923 0.8584505 0.8277928 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.5241963915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.004057 0.000731 0.000850 Rot= 1.000000 0.000024 -0.000014 -0.000121 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) = -0.569428006188E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002897005 0.001805348 -0.003382664 2 6 0.001353721 -0.001179607 0.003580749 3 6 -0.000686116 0.002913218 0.003039897 4 6 -0.002313683 -0.001352605 -0.002010946 5 1 0.000300564 0.000193325 0.000251250 6 1 0.000467921 -0.000282815 0.000243449 7 6 -0.001537719 -0.002264051 -0.000822198 8 1 0.001396461 0.002378312 0.001259585 9 6 0.002743243 -0.001837097 0.000003532 10 1 -0.001341139 0.001677601 -0.000481614 11 1 0.000651005 -0.000793304 -0.000358803 12 1 0.000155058 -0.000751270 0.000009860 13 6 -0.000437440 0.000040100 0.000254675 14 1 -0.000335316 -0.000154306 -0.000042340 15 1 0.000443372 -0.000206325 -0.000817875 16 6 -0.000674252 -0.000489319 0.000629750 17 1 -0.000692023 0.000123749 -0.000135437 18 1 0.000582085 0.000125137 -0.000677099 19 8 0.001593471 0.000289173 0.000074781 20 8 0.000777521 0.000229376 -0.000405830 21 6 0.000581999 -0.000510354 -0.000067491 22 1 0.000025051 -0.000012225 -0.000165885 23 1 -0.000156778 0.000057939 0.000020653 ------------------------------------------------------------------- Cartesian Forces: Max 0.003580749 RMS 0.001273021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000042358 at pt 23 Maximum DWI gradient std dev = 0.985018975 at pt 23 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25353 NET REACTION COORDINATE UP TO THIS POINT = 8.70149 # 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 -2.185363 -0.730163 -0.640870 2 6 0 -1.608639 -1.421382 0.359731 3 6 0 -1.611736 1.421407 0.358891 4 6 0 -2.187659 0.730687 -0.637818 5 1 0 -2.691510 -1.225565 -1.463066 6 1 0 -2.692713 1.221768 -1.466914 7 6 0 1.051095 -0.672748 -1.252609 8 1 0 0.578197 -1.443143 -1.810025 9 6 0 1.056036 0.671845 -1.255120 10 1 0 0.568622 1.456434 -1.803605 11 1 0 -1.620178 2.509845 0.383096 12 1 0 -1.618531 -2.511774 0.385219 13 6 0 -0.909262 0.771724 1.513833 14 1 0 0.139331 1.138268 1.528786 15 1 0 -1.372521 1.138854 2.451165 16 6 0 -0.911512 -0.770910 1.516042 17 1 0 0.136456 -1.141560 1.533576 18 1 0 -1.378305 -1.133557 2.454450 19 8 0 1.893697 -1.165750 -0.240611 20 8 0 1.893419 1.166300 -0.240678 21 6 0 2.489206 -0.000440 0.398426 22 1 0 2.205909 -0.000174 1.457513 23 1 0 3.566829 0.000710 0.186767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345955 0.000000 3 C 2.440866 2.842791 0.000000 4 C 1.460855 2.441673 1.342465 0.000000 5 H 1.085179 2.129211 3.389971 2.182160 0.000000 6 H 2.179400 3.390882 2.131181 1.087952 2.447336 7 C 3.294264 3.199106 3.751411 3.582893 3.789061 8 H 3.084238 3.080676 4.207808 3.708040 3.295254 9 C 3.584634 3.753643 3.206849 3.302436 4.205652 10 H 3.703727 4.207411 3.071087 3.079424 4.235274 11 H 3.444647 3.931313 1.088739 2.128310 4.302250 12 H 2.132673 1.090735 3.933275 3.447327 2.494348 13 C 2.920075 2.575032 1.499816 2.503115 4.003435 14 H 3.688176 3.312687 2.124866 3.205492 4.748952 15 H 3.703325 3.314311 2.124776 3.220694 4.759350 16 C 2.505320 1.498718 2.575959 2.919325 3.500027 17 H 3.207539 2.121690 3.317357 3.690768 4.121203 18 H 3.224140 2.126910 3.312658 3.700349 4.132785 19 O 4.121732 3.562600 4.397823 4.517933 4.745745 20 O 4.515882 4.395566 3.565203 4.123431 5.313833 21 C 4.843989 4.337385 4.340615 4.845763 5.639672 22 H 4.921317 4.216128 4.219274 4.922196 5.832330 23 H 5.857206 5.370077 5.372666 5.858919 6.587298 6 7 8 9 10 6 H 0.000000 7 C 4.201335 0.000000 8 H 4.233004 1.062004 0.000000 9 C 3.794785 1.344605 2.238175 0.000000 10 H 3.287056 2.251620 2.899600 1.074238 0.000000 11 H 2.496399 4.465437 5.026803 3.636498 3.268361 12 H 4.303904 3.631996 3.284308 4.469838 5.032023 13 C 3.502583 3.685471 4.262182 3.396980 3.695722 14 H 4.123307 3.441983 4.243105 2.967832 3.374959 15 H 4.135351 4.782652 5.350678 4.455618 4.687426 16 C 4.005180 3.395127 3.705921 3.692171 4.262853 17 H 4.753152 2.969710 3.386112 3.451216 4.251249 18 H 4.759445 4.456076 4.702073 4.790241 5.350665 19 O 5.314059 1.406119 2.066531 2.260014 3.327856 20 O 4.747562 2.261772 3.316904 1.405271 2.069301 21 C 5.641416 2.290433 3.257393 2.289139 3.264976 22 H 5.834545 3.021707 3.925355 3.021952 3.929034 23 H 6.588437 2.975612 3.873475 2.972127 3.882004 11 12 13 14 15 11 H 0.000000 12 H 5.021619 0.000000 13 C 2.192039 3.543753 0.000000 14 H 2.507928 4.209587 1.110912 0.000000 15 H 2.493564 4.201873 1.108145 1.771011 0.000000 16 C 3.542475 2.192999 1.542636 2.179310 2.175817 17 H 4.212140 2.505232 2.180498 2.279835 2.884314 18 H 4.198022 2.497781 2.175973 2.884660 2.272421 19 O 5.123117 3.813029 3.832553 3.393680 4.819237 20 O 3.813080 5.123843 3.330019 2.491709 4.232392 21 C 4.815475 4.814610 3.659229 2.845396 4.519365 22 H 4.700374 4.699392 3.209874 2.360482 3.884571 23 H 5.765357 5.765406 4.731908 3.852635 5.551580 16 17 18 19 20 16 C 0.000000 17 H 1.111722 0.000000 18 H 1.109062 1.772731 0.000000 19 O 3.333306 2.497243 4.239150 0.000000 20 O 3.834904 3.400164 4.822576 2.332050 0.000000 21 C 3.661635 2.850641 4.524249 1.456348 1.457634 22 H 3.211817 2.364568 3.889091 2.083187 2.083786 23 H 4.734755 3.858255 5.557274 2.083902 2.083652 21 22 23 21 C 0.000000 22 H 1.096322 0.000000 23 H 1.098213 1.861961 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7528493 0.8502595 0.8200798 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.9704722457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.002171 0.000190 0.000833 Rot= 1.000000 -0.000029 0.000266 0.000003 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) = -0.570868533848E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001293297 -0.002910560 0.005684799 2 6 -0.003109156 0.002030488 -0.003948983 3 6 -0.000755105 -0.001064836 -0.001086461 4 6 -0.000493210 0.000677289 0.000506544 5 1 -0.000046431 -0.000127820 -0.001051305 6 1 0.000260041 0.000086471 0.000219521 7 6 0.002472327 0.002805587 0.000425913 8 1 -0.001647442 -0.002419453 -0.001090938 9 6 -0.001542538 0.002552646 -0.000957749 10 1 0.001294749 -0.002468610 0.001282645 11 1 0.000227363 0.000047527 -0.000004069 12 1 0.000356163 0.001080494 -0.000236567 13 6 -0.001710403 -0.000101485 -0.000743740 14 1 0.000854214 0.000318362 -0.000338482 15 1 -0.000046737 0.000215657 0.001252733 16 6 -0.001141016 0.000006612 -0.000548756 17 1 0.000673725 -0.000042892 -0.000050823 18 1 0.000067981 -0.000195868 0.000687550 19 8 0.000928815 -0.000604327 -0.000117233 20 8 0.001333380 -0.000286509 -0.000116310 21 6 0.000870242 0.000498793 0.000014727 22 1 -0.000136520 0.000001111 0.000287019 23 1 -0.000003738 -0.000098677 -0.000070036 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684799 RMS 0.001395426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000059218 at pt 24 Maximum DWI gradient std dev = 1.133548794 at pt 42 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25397 NET REACTION COORDINATE UP TO THIS POINT = 8.95546 # 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 -2.200136 -0.732631 -0.632239 2 6 0 -1.621885 -1.419853 0.359559 3 6 0 -1.620843 1.420218 0.357212 4 6 0 -2.199985 0.729827 -0.635757 5 1 0 -2.700570 -1.222910 -1.467250 6 1 0 -2.705227 1.221171 -1.463000 7 6 0 1.063910 -0.670395 -1.254809 8 1 0 0.577053 -1.451327 -1.803517 9 6 0 1.062216 0.673605 -1.253082 10 1 0 0.586256 1.448235 -1.806546 11 1 0 -1.624106 2.507312 0.378317 12 1 0 -1.626315 -2.507780 0.383572 13 6 0 -0.919740 0.772310 1.512494 14 1 0 0.134130 1.137575 1.517111 15 1 0 -1.373491 1.141552 2.459039 16 6 0 -0.922118 -0.770693 1.515692 17 1 0 0.128287 -1.139705 1.528789 18 1 0 -1.382182 -1.134226 2.460552 19 8 0 1.903178 -1.166203 -0.241629 20 8 0 1.905088 1.165616 -0.241346 21 6 0 2.500096 -0.000564 0.397683 22 1 0 2.217694 -0.000621 1.456842 23 1 0 3.577508 -0.001541 0.185337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338025 0.000000 3 C 2.439129 2.840072 0.000000 4 C 1.462462 2.438437 1.340907 0.000000 5 H 1.089978 2.130629 3.388303 2.180630 0.000000 6 H 2.182343 3.386792 2.128068 1.086747 2.444090 7 C 3.323471 3.222012 3.765259 3.605115 3.810736 8 H 3.098579 3.084674 4.212513 3.719279 3.302736 9 C 3.606367 3.766639 3.217030 3.320573 4.219146 10 H 3.728156 4.218272 3.090941 3.106444 4.248924 11 H 3.442421 3.927211 1.087304 2.125897 4.298773 12 H 2.124217 1.088201 3.928090 3.442415 2.496089 13 C 2.916186 2.574460 1.498669 2.501162 4.003890 14 H 3.683229 3.311186 2.122542 3.201436 4.744874 15 H 3.708355 3.321191 2.134599 3.229608 4.771537 16 C 2.499677 1.499242 2.574953 2.917745 3.502190 17 H 3.202702 2.123366 3.314401 3.687988 4.121359 18 H 3.224234 2.133826 3.317557 3.705485 4.144110 19 O 4.144604 3.584945 4.412131 4.537202 4.764436 20 O 4.539714 4.414213 3.585427 4.146938 5.331039 21 C 4.867118 4.359651 4.359174 4.867466 5.658536 22 H 4.941388 4.237996 4.238200 4.942510 5.850951 23 H 5.880824 5.392184 5.392013 5.881201 6.605835 6 7 8 9 10 6 H 0.000000 7 C 4.222293 0.000000 8 H 4.246358 1.071430 0.000000 9 C 3.812810 1.344002 2.248042 0.000000 10 H 3.317143 2.240795 2.899578 1.064383 0.000000 11 H 2.492674 4.471057 5.027556 3.638718 3.283438 12 H 4.298715 3.646585 3.279373 4.475270 5.034098 13 C 3.499000 3.697868 4.263904 3.403865 3.706875 14 H 4.117037 3.437555 4.233812 2.958138 3.368623 15 H 4.142734 4.797576 5.356960 4.464468 4.704240 16 C 4.002450 3.410285 3.705122 3.699957 4.270374 17 H 4.749035 2.973896 3.376797 3.449510 4.246366 18 H 4.763675 4.472406 4.703344 4.799418 5.362087 19 O 5.331856 1.405962 2.068670 2.261669 3.319417 20 O 4.769751 2.259563 3.324521 1.405744 2.066166 21 C 5.661286 2.289549 3.263140 2.290639 3.258900 22 H 5.852640 3.022063 3.927618 3.022151 3.925617 23 H 6.609448 2.973141 3.880741 2.975158 3.875183 11 12 13 14 15 11 H 0.000000 12 H 5.015095 0.000000 13 C 2.189229 3.540156 0.000000 14 H 2.502884 4.203890 1.115384 0.000000 15 H 2.501502 4.205841 1.112734 1.777685 0.000000 16 C 3.540018 2.189762 1.543008 2.181089 2.179523 17 H 4.206567 2.502354 2.180465 2.277318 2.885279 18 H 4.201789 2.502019 2.178887 2.889700 2.275795 19 O 5.130378 3.827274 3.847550 3.395598 4.832793 20 O 3.826139 5.133729 3.348178 2.495846 4.247557 21 C 4.826889 4.828416 3.679051 2.854168 4.534125 22 H 4.713001 4.713190 3.231720 2.374945 3.899432 23 H 5.778268 5.779300 4.752414 3.863685 5.566756 16 17 18 19 20 16 C 0.000000 17 H 1.113415 0.000000 18 H 1.112014 1.774748 0.000000 19 O 3.350657 2.507054 4.253986 0.000000 20 O 3.850918 3.406598 4.836908 2.331820 0.000000 21 C 3.681656 2.864004 4.540121 1.457307 1.456836 22 H 3.233403 2.380821 3.905330 2.083819 2.083669 23 H 4.754796 3.872649 5.572981 2.083775 2.083580 21 22 23 21 C 0.000000 22 H 1.096160 0.000000 23 H 1.098139 1.861672 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558302 0.8428080 0.8128063 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.5497376250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.001990 -0.000275 0.000403 Rot= 1.000000 0.000185 0.000212 0.000085 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) = -0.572941959078E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002789244 0.002266602 -0.004488612 2 6 0.000721228 -0.001901794 0.003313424 3 6 -0.000536139 -0.000248033 0.000750617 4 6 -0.001296121 -0.000653571 0.000160401 5 1 0.000444688 0.000236582 0.001067084 6 1 0.000027199 -0.000020875 -0.000411192 7 6 -0.000742521 -0.002233405 -0.000397400 8 1 0.000670719 0.001322389 0.000683635 9 6 0.001575855 -0.001147482 0.000319005 10 1 -0.001095018 0.001436980 -0.000724633 11 1 0.000167919 0.000956788 0.000010353 12 1 0.000276146 -0.000649127 0.000004525 13 6 0.000391024 0.000231093 0.001221640 14 1 -0.000930578 -0.000331456 0.000063828 15 1 0.000628712 -0.000371106 -0.001377503 16 6 -0.000538627 0.000135205 0.000962490 17 1 -0.000148117 0.000109064 -0.000112602 18 1 0.000412460 0.000250117 -0.000997205 19 8 0.001004096 0.000274824 -0.000297843 20 8 0.001116932 0.000542386 0.000159405 21 6 0.000795839 -0.000241750 -0.000157123 22 1 -0.000201934 0.000006395 0.000318717 23 1 0.000045484 0.000030171 -0.000071012 ------------------------------------------------------------------- Cartesian Forces: Max 0.004488612 RMS 0.001086866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000487113 Current lowest Hessian eigenvalue = 0.0003772137 Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000042782 at pt 31 Maximum DWI gradient std dev = 1.032471425 at pt 41 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25539 NET REACTION COORDINATE UP TO THIS POINT = 9.21084 # 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 -2.211897 -0.731199 -0.635405 2 6 0 -1.632138 -1.420672 0.361460 3 6 0 -1.633422 1.420531 0.358854 4 6 0 -2.213730 0.729786 -0.633772 5 1 0 -2.715634 -1.225449 -1.459793 6 1 0 -2.717525 1.220341 -1.463939 7 6 0 1.069739 -0.673348 -1.251130 8 1 0 0.586090 -1.449334 -1.801443 9 6 0 1.072781 0.671767 -1.252411 10 1 0 0.584738 1.451063 -1.800280 11 1 0 -1.639002 2.511256 0.381241 12 1 0 -1.634801 -2.508928 0.383918 13 6 0 -0.925792 0.772411 1.512199 14 1 0 0.125809 1.136431 1.512828 15 1 0 -1.375902 1.142013 2.456162 16 6 0 -0.929819 -0.770128 1.515759 17 1 0 0.121089 -1.138758 1.524833 18 1 0 -1.389223 -1.133446 2.456820 19 8 0 1.917370 -1.166295 -0.245742 20 8 0 1.917451 1.165509 -0.243768 21 6 0 2.512337 -0.001122 0.396126 22 1 0 2.226449 -0.001487 1.455694 23 1 0 3.590302 -0.001551 0.184938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343589 0.000000 3 C 2.439903 2.841204 0.000000 4 C 1.460988 2.439919 1.341339 0.000000 5 H 1.085196 2.128154 3.388196 2.181092 0.000000 6 H 2.179595 3.388966 2.130241 1.087948 2.445794 7 C 3.339401 3.234050 3.779347 3.623684 3.831110 8 H 3.115140 3.098307 4.222469 3.735106 3.326896 9 C 3.624655 3.781464 3.237339 3.344732 4.241995 10 H 3.733681 4.223094 3.095647 3.116473 4.262875 11 H 3.446055 3.931984 1.090969 2.129366 4.302500 12 H 2.128939 1.088491 3.929539 3.443853 2.492948 13 C 2.920122 2.575410 1.500335 2.503156 4.003463 14 H 3.683451 3.309803 2.123032 3.201045 4.742230 15 H 3.710202 3.319757 2.131335 3.227937 4.768067 16 C 2.504545 1.499622 2.575359 2.918673 3.500051 17 H 3.205551 2.122903 3.314782 3.688145 4.118556 18 H 3.224973 2.128859 3.314196 3.701784 4.136145 19 O 4.170371 3.610043 4.434561 4.561982 4.789796 20 O 4.560965 4.433308 3.610664 4.172363 5.353585 21 C 4.890343 4.380981 4.382899 4.891893 5.681117 22 H 4.960251 4.254424 4.257205 4.961432 5.867054 23 H 5.905156 5.414698 5.416628 5.906939 6.630830 6 7 8 9 10 6 H 0.000000 7 C 4.239660 0.000000 8 H 4.260863 1.067199 0.000000 9 C 3.835635 1.345119 2.244409 0.000000 10 H 3.327357 2.247201 2.900398 1.070350 0.000000 11 H 2.496871 4.488164 5.039983 3.661463 3.290603 12 H 4.300501 3.654761 3.291033 4.486134 5.037718 13 C 3.502620 3.702479 4.266399 3.412842 3.703348 14 H 4.117369 3.435952 4.228762 2.959597 3.359508 15 H 4.144066 4.797990 5.356463 4.468859 4.696480 16 C 4.004554 3.415154 3.709869 3.708401 4.268921 17 H 4.749298 2.970272 3.372951 3.449175 4.240109 18 H 4.762043 4.472928 4.704727 4.804025 5.357156 19 O 5.353717 1.404379 2.067032 2.259466 3.323110 20 O 4.793207 2.261590 3.322089 1.405209 2.068912 21 C 5.683596 2.290508 3.261449 2.289711 3.263231 22 H 5.870263 3.019316 3.923770 3.019611 3.925109 23 H 6.633287 2.977724 3.881633 2.976112 3.883889 11 12 13 14 15 11 H 0.000000 12 H 5.020187 0.000000 13 C 2.193471 3.541595 0.000000 14 H 2.507029 4.202716 1.112823 0.000000 15 H 2.499870 4.206018 1.109176 1.773428 0.000000 16 C 3.543664 2.191230 1.542549 2.179295 2.177069 17 H 4.210503 2.502439 2.179149 2.275226 2.882754 18 H 4.201699 2.499836 2.177009 2.887695 2.275498 19 O 5.154152 3.849293 3.864261 3.406583 4.845020 20 O 3.853575 5.149172 3.364815 2.509274 4.258680 21 C 4.852410 4.846441 3.696580 2.869941 4.546307 22 H 4.733924 4.727072 3.246341 2.389729 3.909662 23 H 5.805029 5.798986 4.770299 3.880851 5.579371 16 17 18 19 20 16 C 0.000000 17 H 1.113723 0.000000 18 H 1.108444 1.774731 0.000000 19 O 3.371398 2.522365 4.270654 0.000000 20 O 3.866468 3.415335 4.848965 2.331805 0.000000 21 C 3.700458 2.878587 4.555303 1.457261 1.457525 22 H 3.249068 2.393890 3.918758 2.084992 2.084593 23 H 4.774233 3.888959 5.589124 2.083463 2.084286 21 22 23 21 C 0.000000 22 H 1.097459 0.000000 23 H 1.098458 1.864113 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7570091 0.8350750 0.8052396 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.0546858961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000789 -0.000465 -0.000462 Rot= 1.000000 0.000023 0.000160 0.000018 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) = -0.574597245782E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502498 -0.001363837 0.003335634 2 6 -0.001230400 0.001563213 -0.001713029 3 6 -0.000253950 0.000609046 0.000604235 4 6 -0.000712436 0.000372893 -0.000427179 5 1 -0.000309499 -0.000271804 -0.000976531 6 1 0.000073542 0.000075914 0.000255821 7 6 0.000522132 0.001573721 -0.000532014 8 1 -0.000385630 -0.000322754 -0.000104398 9 6 -0.000858548 0.000259012 -0.000586707 10 1 0.000488734 -0.000866856 0.000532174 11 1 0.000165862 -0.001021346 -0.000014909 12 1 0.000096424 -0.000170997 0.000003617 13 6 -0.000908316 0.000287148 -0.000923348 14 1 0.000177507 0.000067851 -0.000073797 15 1 0.000007328 0.000128294 0.000278566 16 6 -0.000171648 -0.000102682 -0.001067449 17 1 -0.000221123 0.000046874 0.000047109 18 1 -0.000025303 -0.000206168 0.000697149 19 8 0.001380987 -0.000708449 0.000818040 20 8 0.001199151 -0.000090449 0.000117404 21 6 0.000597028 0.000161487 -0.000029657 22 1 0.000039599 -0.000029259 -0.000301610 23 1 -0.000173938 0.000009149 0.000060880 ------------------------------------------------------------------- Cartesian Forces: Max 0.003335634 RMS 0.000746922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017691 at pt 29 Maximum DWI gradient std dev = 0.845251341 at pt 53 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25646 NET REACTION COORDINATE UP TO THIS POINT = 9.46731 # 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 -2.226339 -0.731795 -0.629508 2 6 0 -1.644296 -1.420198 0.361314 3 6 0 -1.643115 1.420779 0.359132 4 6 0 -2.226592 0.730190 -0.632218 5 1 0 -2.727970 -1.223553 -1.461487 6 1 0 -2.732146 1.222350 -1.458377 7 6 0 1.079754 -0.671810 -1.251261 8 1 0 0.590535 -1.448784 -1.797554 9 6 0 1.079620 0.672081 -1.250457 10 1 0 0.592401 1.449400 -1.796985 11 1 0 -1.641890 2.507959 0.378045 12 1 0 -1.646712 -2.510006 0.384686 13 6 0 -0.935268 0.772677 1.509808 14 1 0 0.115505 1.136857 1.509124 15 1 0 -1.383096 1.141685 2.454223 16 6 0 -0.935664 -0.770146 1.512597 17 1 0 0.117080 -1.135802 1.515282 18 1 0 -1.383733 -1.136078 2.463823 19 8 0 1.928253 -1.167151 -0.243993 20 8 0 1.930067 1.165452 -0.245368 21 6 0 2.525074 -0.000805 0.393583 22 1 0 2.242114 -0.000682 1.452586 23 1 0 3.601841 -0.001517 0.180399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339552 0.000000 3 C 2.439494 2.840978 0.000000 4 C 1.461988 2.439332 1.341690 0.000000 5 H 1.088876 2.129700 3.388814 2.180867 0.000000 6 H 2.182097 3.387883 2.128074 1.086437 2.445909 7 C 3.364584 3.252834 3.792929 3.644275 3.853230 8 H 3.132600 3.107410 4.227870 3.747284 3.343074 9 C 3.644970 3.794095 3.250325 3.364020 4.258603 10 H 3.750454 4.230326 3.105993 3.133794 4.275757 11 H 3.442782 3.928193 1.087345 2.126728 4.299725 12 H 2.127579 1.090062 3.930870 3.445175 2.496485 13 C 2.916672 2.574968 1.498379 2.501519 4.003413 14 H 3.681010 3.309516 2.120339 3.199397 4.741457 15 H 3.705453 3.318394 2.129533 3.225978 4.768210 16 C 2.501185 1.500060 2.575097 2.918516 3.501873 17 H 3.202336 2.124846 3.312262 3.685984 4.118636 18 H 3.231428 2.137560 3.321825 3.711986 4.150022 19 O 4.195091 3.632290 4.451496 4.584033 4.813094 20 O 4.585065 4.453058 3.632939 4.197252 5.374347 21 C 4.914976 4.404471 4.404077 4.915786 5.703584 22 H 4.983644 4.279029 4.279159 4.984969 5.889735 23 H 5.929328 5.437586 5.437320 5.930124 6.652494 6 7 8 9 10 6 H 0.000000 7 C 4.261610 0.000000 8 H 4.276705 1.068392 0.000000 9 C 3.856888 1.343891 2.244235 0.000000 10 H 3.349450 2.243850 2.898185 1.067849 0.000000 11 H 2.492769 4.491427 5.037139 3.664571 3.292925 12 H 4.301805 3.672725 3.300551 4.498028 5.044821 13 C 3.498728 3.710843 4.266335 3.418911 3.704944 14 H 4.113695 3.438135 4.224371 2.959868 3.354917 15 H 4.139430 4.804686 5.355685 4.473271 4.697877 16 C 4.003008 3.422059 3.707685 3.711584 4.267868 17 H 4.745695 2.965769 3.361100 3.441545 4.228512 18 H 4.771169 4.481759 4.706894 4.809721 5.361370 19 O 5.376221 1.407089 2.069385 2.261840 3.323045 20 O 4.817765 2.260616 3.322328 1.406016 2.068211 21 C 5.706507 2.290132 3.261927 2.290192 3.261428 22 H 5.891755 3.018655 3.922770 3.018351 3.922245 23 H 6.656037 2.976552 3.882634 2.977026 3.882260 11 12 13 14 15 11 H 0.000000 12 H 5.017972 0.000000 13 C 2.188928 3.542325 0.000000 14 H 2.499539 4.203496 1.112093 0.000000 15 H 2.498839 4.205630 1.108439 1.771734 0.000000 16 C 3.540047 2.192005 1.542826 2.177528 2.177603 17 H 4.202889 2.505523 2.179395 2.272668 2.884283 18 H 4.206676 2.505922 2.180507 2.885376 2.277783 19 O 5.161326 3.870254 3.877951 3.415835 4.855525 20 O 3.866503 5.167138 3.383055 2.524222 4.273805 21 C 4.863921 4.868262 3.717284 2.888725 4.563477 22 H 4.746936 4.749746 3.270644 2.412397 3.930703 23 H 5.816636 5.820787 4.790831 3.900762 5.597034 16 17 18 19 20 16 C 0.000000 17 H 1.114442 0.000000 18 H 1.113330 1.775435 0.000000 19 O 3.383081 2.525149 4.278140 0.000000 20 O 3.879355 3.417979 4.859838 2.332605 0.000000 21 C 3.717632 2.888748 4.566565 1.457073 1.456862 22 H 3.270160 2.410021 3.931729 2.082677 2.083336 23 H 4.791085 3.900266 5.599750 2.083197 2.082768 21 22 23 21 C 0.000000 22 H 1.096155 0.000000 23 H 1.097668 1.862073 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7601599 0.8279436 0.7979388 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.6338536020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000904 0.000222 0.000059 Rot= 1.000000 0.000074 0.000125 0.000021 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) = -0.575822298689E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001750647 0.001021124 -0.002448500 2 6 0.000781159 -0.001359021 0.002511858 3 6 -0.000544422 -0.000684292 -0.000779123 4 6 -0.000555771 -0.000066920 0.000850807 5 1 0.000119308 0.000163778 0.000632391 6 1 -0.000185782 0.000017832 -0.000465543 7 6 0.000298695 -0.001088514 0.000596545 8 1 0.000078851 0.000055645 0.000097308 9 6 0.000508909 0.000434243 0.000233409 10 1 -0.000122907 0.000143239 -0.000048897 11 1 -0.000090394 0.000902436 0.000085855 12 1 0.000111680 0.000462216 -0.000005459 13 6 -0.000239708 -0.000708839 -0.000099119 14 1 0.000715521 0.000227665 0.000027607 15 1 -0.000227579 0.000150547 0.000652254 16 6 -0.000522602 -0.000737823 0.000905209 17 1 -0.000596076 0.000112965 -0.000198281 18 1 0.000507084 0.000501889 -0.001773949 19 8 0.000295482 0.000414326 -0.000881807 20 8 0.000594664 0.000173021 -0.000231595 21 6 0.000669214 -0.000196245 -0.000017413 22 1 -0.000108071 0.000053893 0.000405604 23 1 0.000263394 0.000006836 -0.000049159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002511858 RMS 0.000709779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011691 at pt 29 Maximum DWI gradient std dev = 0.946947242 at pt 52 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25501 NET REACTION COORDINATE UP TO THIS POINT = 9.72231 # 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 -2.238461 -0.731389 -0.630492 2 6 0 -1.651381 -1.420624 0.361610 3 6 0 -1.654443 1.420557 0.358615 4 6 0 -2.241939 0.729978 -0.628011 5 1 0 -2.746073 -1.224799 -1.454579 6 1 0 -2.751520 1.220248 -1.454883 7 6 0 1.084690 -0.672432 -1.245749 8 1 0 0.593420 -1.450357 -1.789924 9 6 0 1.084861 0.672449 -1.246095 10 1 0 0.595503 1.449196 -1.790457 11 1 0 -1.659138 2.511464 0.380251 12 1 0 -1.650922 -2.508622 0.382228 13 6 0 -0.935622 0.772465 1.506432 14 1 0 0.123671 1.130987 1.488241 15 1 0 -1.366462 1.147962 2.464156 16 6 0 -0.947151 -0.770284 1.511599 17 1 0 0.095963 -1.142762 1.523697 18 1 0 -1.409556 -1.128310 2.445471 19 8 0 1.940025 -1.166269 -0.246799 20 8 0 1.941168 1.165610 -0.246349 21 6 0 2.538721 -0.000882 0.390711 22 1 0 2.260148 -0.000379 1.451001 23 1 0 3.615213 -0.001327 0.173589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343120 0.000000 3 C 2.439320 2.841185 0.000000 4 C 1.461374 2.439918 1.339955 0.000000 5 H 1.086390 2.129610 3.387807 2.181403 0.000000 6 H 2.179848 3.388828 2.128961 1.088005 2.445053 7 C 3.380141 3.260289 3.802294 3.662624 3.876012 8 H 3.143366 3.109520 4.232169 3.760739 3.363859 9 C 3.659808 3.801669 3.261678 3.384218 4.280078 10 H 3.759232 4.232700 3.111525 3.149545 4.292924 11 H 3.445768 3.932140 1.091132 2.128366 4.302056 12 H 2.128229 1.088193 3.929252 3.443605 2.494277 13 C 2.919830 2.575378 1.501403 2.502822 4.004295 14 H 3.679285 3.306180 2.126405 3.199288 4.737652 15 H 3.724136 3.331594 2.142556 3.240782 4.784329 16 C 2.501509 1.497117 2.574766 2.916367 3.498702 17 H 3.203013 2.116806 3.315410 3.688196 4.117527 18 H 3.210323 2.118114 3.303281 3.686786 4.123830 19 O 4.218540 3.651446 4.469720 4.607591 4.839594 20 O 4.606026 4.468180 3.655051 4.223011 5.398528 21 C 4.939430 4.424192 4.427657 4.942334 5.729932 22 H 5.010436 4.301620 4.305391 5.012435 5.916405 23 H 5.953574 5.457726 5.461252 5.956811 6.679355 6 7 8 9 10 6 H 0.000000 7 C 4.282813 0.000000 8 H 4.293368 1.068944 0.000000 9 C 3.880914 1.344881 2.245789 0.000000 10 H 3.371586 2.244396 2.899554 1.067303 0.000000 11 H 2.495647 4.506624 5.047742 3.681916 3.305117 12 H 4.300089 3.674980 3.297763 4.500573 5.042947 13 C 3.502482 3.707275 4.259680 3.415957 3.697538 14 H 4.115419 3.413294 4.198853 2.934405 3.327724 15 H 4.157220 4.804725 5.356267 4.472255 4.694868 16 C 4.002247 3.426503 3.706199 3.716911 4.267253 17 H 4.750149 2.978023 3.364841 3.456104 4.236909 18 H 4.746509 4.478191 4.696190 4.805467 5.348541 19 O 5.400512 1.404768 2.067676 2.260704 3.321336 20 O 4.846118 2.260697 3.323000 1.405689 2.067729 21 C 5.734460 2.289800 3.261954 2.290462 3.261336 22 H 5.920381 3.017585 3.922246 3.018000 3.921653 23 H 6.684270 2.977994 3.884109 2.978617 3.883316 11 12 13 14 15 11 H 0.000000 12 H 5.020093 0.000000 13 C 2.194510 3.541331 0.000000 14 H 2.512323 4.197523 1.118468 0.000000 15 H 2.507480 4.217339 1.115283 1.781347 0.000000 16 C 3.543550 2.189199 1.542801 2.182209 2.182397 17 H 4.212032 2.494020 2.175445 2.274194 2.875860 18 H 4.192300 2.494092 2.172407 2.893354 2.276756 19 O 5.183906 3.884905 3.886110 3.403952 4.861872 20 O 3.894375 5.176698 3.391567 2.512628 4.276397 21 C 4.892240 4.882821 3.730142 2.884123 4.568313 22 H 4.776679 4.767602 3.288360 2.417831 3.936683 23 H 5.845991 5.836286 4.804720 3.898886 5.602201 16 17 18 19 20 16 C 0.000000 17 H 1.107688 0.000000 18 H 1.101870 1.765352 0.000000 19 O 3.403608 2.556515 4.297610 0.000000 20 O 3.896210 3.444768 4.871891 2.331880 0.000000 21 C 3.741614 2.924827 4.591517 1.457046 1.457264 22 H 3.298968 2.448269 3.965845 2.084299 2.083813 23 H 4.816299 3.938374 5.628486 2.083284 2.083391 21 22 23 21 C 0.000000 22 H 1.096275 0.000000 23 H 1.098170 1.862253 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7642331 0.8214911 0.7911333 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2585114178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.001475 0.000061 -0.000031 Rot= 1.000000 -0.000015 0.000024 0.000064 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) = -0.576053534926E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054970 -0.001134022 0.002174550 2 6 -0.001993022 0.000945302 -0.003487892 3 6 0.000921325 0.001334686 0.003181517 4 6 -0.001249037 -0.000619403 -0.001649301 5 1 -0.000051635 -0.000107126 -0.000448127 6 1 -0.000005010 0.000039947 0.000216462 7 6 -0.000290787 0.000278715 -0.000441065 8 1 0.000055688 0.000315601 0.000197058 9 6 0.000361014 -0.000784520 0.000130340 10 1 -0.000285465 0.000281903 -0.000142762 11 1 0.000147131 -0.001086093 0.000094474 12 1 0.000041320 -0.000446803 -0.000016439 13 6 0.000545384 0.002160398 0.000237223 14 1 -0.002390083 -0.000682955 0.000035879 15 1 0.000960066 -0.000839844 -0.002947684 16 6 -0.000698627 0.002364822 -0.001793434 17 1 0.002831268 -0.000728613 0.000163302 18 1 -0.001341035 -0.001153871 0.004062436 19 8 0.000992053 -0.000363995 0.000364553 20 8 0.000761924 0.000162208 0.000117744 21 6 0.000805855 0.000131918 -0.000275061 22 1 -0.000193683 -0.000057486 0.000242970 23 1 0.000020384 -0.000010769 -0.000016745 ------------------------------------------------------------------- Cartesian Forces: Max 0.004062436 RMS 0.001235448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000038727 at pt 50 Maximum DWI gradient std dev = 1.317802081 at pt 119 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25205 NET REACTION COORDINATE UP TO THIS POINT = 9.97437 # 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 -2.255575 -0.731829 -0.625798 2 6 0 -1.663923 -1.420327 0.359586 3 6 0 -1.660854 1.421141 0.358586 4 6 0 -2.255453 0.729386 -0.626933 5 1 0 -2.772188 -1.223404 -1.445998 6 1 0 -2.779381 1.221104 -1.441358 7 6 0 1.086970 -0.672743 -1.241240 8 1 0 0.594802 -1.449910 -1.782127 9 6 0 1.088813 0.671949 -1.241715 10 1 0 0.593517 1.452464 -1.781050 11 1 0 -1.668461 2.510456 0.379960 12 1 0 -1.664163 -2.509592 0.380547 13 6 0 -0.939065 0.772604 1.500890 14 1 0 0.111652 1.129361 1.486540 15 1 0 -1.374358 1.147606 2.443654 16 6 0 -0.951040 -0.770010 1.508905 17 1 0 0.101951 -1.144906 1.506206 18 1 0 -1.401587 -1.127412 2.464993 19 8 0 1.949135 -1.166303 -0.247333 20 8 0 1.949903 1.165444 -0.245920 21 6 0 2.553834 -0.001099 0.384598 22 1 0 2.288785 -0.001432 1.447575 23 1 0 3.627992 -0.001029 0.155245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339799 0.000000 3 C 2.440899 2.841470 0.000000 4 C 1.461216 2.438112 1.342877 0.000000 5 H 1.086860 2.127714 3.388984 2.179742 0.000000 6 H 2.180243 3.385971 2.128594 1.086082 2.444523 7 C 3.399245 3.269394 3.807143 3.676293 3.903621 8 H 3.158699 3.112821 4.232443 3.769318 3.391299 9 C 3.678977 3.810425 3.268474 3.400789 4.305975 10 H 3.771348 4.234535 3.108249 3.157761 4.312830 11 H 3.445093 3.930838 1.089551 2.128521 4.300471 12 H 2.126721 1.089468 3.930797 3.443199 2.493646 13 C 2.918788 2.576226 1.498813 2.502474 4.003567 14 H 3.678283 3.305087 2.121131 3.198427 4.738336 15 H 3.705450 3.319859 2.122360 3.221760 4.764978 16 C 2.502045 1.500683 2.574532 2.917445 3.500515 17 H 3.205308 2.123419 3.317998 3.690610 4.120965 18 H 3.230908 2.141811 3.316518 3.706317 4.145312 19 O 4.244006 3.672475 4.482637 4.627774 4.871443 20 O 4.629254 4.484706 3.669928 4.245036 5.426318 21 C 4.968429 4.450204 4.448263 4.968506 5.762954 22 H 5.048125 4.338305 4.336965 5.048542 5.956462 23 H 5.980004 5.482748 5.480494 5.979986 6.709731 6 7 8 9 10 6 H 0.000000 7 C 4.309916 0.000000 8 H 4.316891 1.067135 0.000000 9 C 3.912077 1.344694 2.244633 0.000000 10 H 3.397846 2.247532 2.902374 1.070235 0.000000 11 H 2.492743 4.511480 5.047918 3.689512 3.302401 12 H 4.298970 3.684148 3.301971 4.509193 5.046535 13 C 3.499248 3.703124 4.250943 3.412375 3.685397 14 H 4.115711 3.411687 4.191689 2.933845 3.318695 15 H 4.131926 4.790642 5.336844 4.458185 4.670503 16 C 4.001427 3.424360 3.699024 3.715664 4.260147 17 H 4.752705 2.956629 3.339021 3.438885 4.218295 18 H 4.761661 4.487293 4.703998 4.814507 5.353978 19 O 5.429942 1.405269 2.066457 2.260116 3.323843 20 O 4.878349 2.261470 3.322094 1.405924 2.068523 21 C 5.768109 2.290447 3.260607 2.290018 3.262779 22 H 5.960439 3.020719 3.924111 3.020871 3.925783 23 H 6.715443 2.976266 3.879807 2.975203 3.882000 11 12 13 14 15 11 H 0.000000 12 H 5.020051 0.000000 13 C 2.192860 3.543127 0.000000 14 H 2.510129 4.197466 1.109724 0.000000 15 H 2.490521 4.208978 1.104043 1.767662 0.000000 16 C 3.542692 2.192689 1.542682 2.176562 2.174903 17 H 4.214791 2.499728 2.181877 2.274372 2.883385 18 H 4.201508 2.514812 2.180249 2.887956 2.275281 19 O 5.196062 3.905712 3.893244 3.413610 4.862221 20 O 3.910670 5.192285 3.398794 2.526239 4.276077 21 C 4.912811 4.907551 3.747675 2.908001 4.581477 22 H 4.807202 4.801585 3.319788 2.453593 3.966243 23 H 5.866044 5.860935 4.823617 3.926165 5.619581 16 17 18 19 20 16 C 0.000000 17 H 1.117741 0.000000 18 H 1.115721 1.783313 0.000000 19 O 3.413566 2.547046 4.311098 0.000000 20 O 3.903954 3.438398 4.882491 2.331747 0.000000 21 C 3.760243 2.928827 4.608902 1.456948 1.457090 22 H 3.330306 2.468443 3.990215 2.084466 2.084314 23 H 4.836451 3.945442 5.648039 2.082904 2.082685 21 22 23 21 C 0.000000 22 H 1.095523 0.000000 23 H 1.098371 1.861073 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695574 0.8156169 0.7846282 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.9127920405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.002623 -0.000156 -0.000415 Rot= 1.000000 0.000044 -0.000351 0.000068 Ang= 0.04 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) = -0.577220480384E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001361890 0.000940287 -0.001080757 2 6 0.000603892 -0.000833266 0.003023063 3 6 -0.001354838 -0.000689902 -0.002109683 4 6 -0.000481006 0.001213185 0.002228688 5 1 0.000090432 -0.000202027 -0.000501115 6 1 0.000069512 0.000246654 -0.000798338 7 6 0.000430446 0.000940387 0.000055671 8 1 -0.000437231 -0.000293651 -0.000256030 9 6 -0.000513428 0.000653406 -0.000181148 10 1 0.000382119 -0.000881815 0.000425199 11 1 0.000284006 -0.000331486 0.000061356 12 1 0.000088635 0.000194295 0.000174597 13 6 -0.000895216 -0.001297321 -0.002147001 14 1 0.001786937 0.000562369 -0.000126812 15 1 -0.000794174 0.000727213 0.002912914 16 6 0.000787907 -0.001858639 0.000835157 17 1 -0.001967492 0.000841026 0.000378122 18 1 0.001138803 0.000521068 -0.003088445 19 8 0.000838051 -0.000430585 0.000392787 20 8 0.000554533 -0.000070756 -0.000133550 21 6 0.001137820 0.000122004 -0.000550837 22 1 -0.000437680 -0.000026840 0.000467951 23 1 0.000049861 -0.000045607 0.000018214 ------------------------------------------------------------------- Cartesian Forces: Max 0.003088445 RMS 0.001051714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0012482922 Current lowest Hessian eigenvalue = 0.0003738888 Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000058129 at pt 47 Maximum DWI gradient std dev = 1.652077863 at pt 175 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.11078 NET REACTION COORDINATE UP TO THIS POINT = 10.08515 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000263 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 -2.045108 -0.697294 -0.685852 2 6 0 -1.097157 -1.351067 0.113889 3 6 0 -1.096901 1.351086 0.114129 4 6 0 -2.045021 0.697609 -0.685700 5 1 0 -2.645448 -1.250643 -1.401120 6 1 0 -2.645333 1.251203 -1.400796 7 6 0 0.594995 -0.707527 -0.966968 8 1 0 0.364512 -1.409675 -1.747743 9 6 0 0.594999 0.707726 -0.966755 10 1 0 0.364499 1.409978 -1.747465 11 1 0 -0.953703 2.427804 0.026644 12 1 0 -0.954003 -2.427764 0.026120 13 6 0 -0.723086 0.770443 1.454829 14 1 0 0.268126 1.159544 1.764586 15 1 0 -1.443475 1.142921 2.211892 16 6 0 -0.723289 -0.770764 1.454701 17 1 0 0.267789 -1.160170 1.764492 18 1 0 -1.443874 -1.143176 2.211619 19 8 0 1.677449 -1.164706 -0.179989 20 8 0 1.677588 1.164654 -0.179757 21 6 0 2.340703 -0.000114 0.378007 22 1 0 2.198390 -0.000224 1.466382 23 1 0 3.382701 -0.000140 0.031056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402004 0.000000 3 C 2.394771 2.702153 0.000000 4 C 1.394903 2.394758 1.402031 0.000000 5 H 1.085455 2.168535 3.385700 2.160561 0.000000 6 H 2.160569 3.385695 2.168551 1.085450 2.501846 7 C 2.655047 2.108501 2.875616 3.003865 3.314202 8 H 2.727886 2.367611 3.636495 3.372600 3.034023 9 C 3.003856 2.875729 2.108258 2.654958 3.811086 10 H 3.372510 3.636543 2.367422 2.727746 4.032200 11 H 3.386009 3.782600 1.089716 2.166099 4.293190 12 H 2.166088 1.089712 3.782575 3.385996 2.506714 13 C 2.912818 2.537490 1.508099 2.516880 3.992081 14 H 3.847537 3.300297 2.150348 3.401166 4.931491 15 H 3.485007 3.277427 2.136366 2.992692 4.497527 16 C 2.516857 1.508080 2.537512 2.912802 3.475730 17 H 3.401165 2.150350 3.300376 3.847580 4.303049 18 H 2.992596 2.136329 3.277377 3.484871 3.808834 19 O 3.785736 2.796343 3.756692 4.192940 4.492882 20 O 4.193023 3.756899 2.796232 3.785753 5.100394 21 C 4.566530 3.703204 3.703039 4.566494 5.439745 22 H 4.808876 3.809809 3.809668 4.808843 5.766184 23 H 5.519157 4.679850 4.679696 5.519127 6.320876 6 7 8 9 10 6 H 0.000000 7 C 3.811109 0.000000 8 H 4.032345 1.075055 0.000000 9 C 3.314138 1.415253 2.268579 0.000000 10 H 3.033888 2.268508 2.819653 1.075079 0.000000 11 H 2.506708 3.635386 4.428587 2.518728 2.433329 12 H 4.293191 2.518896 2.433429 3.635451 4.428579 13 C 3.475739 3.128391 4.023959 2.757780 3.441879 14 H 4.303055 3.324783 4.352772 2.787689 3.522287 15 H 3.808898 4.205314 5.046114 3.801128 4.360803 16 C 3.992051 2.757962 3.441971 3.128461 4.024026 17 H 4.931536 2.787978 3.522414 3.325028 4.353028 18 H 4.497344 3.801340 4.360943 4.205342 5.046103 19 O 5.100336 1.414233 2.059530 2.301456 3.287828 20 O 4.492891 2.301471 3.287844 1.414265 2.059634 21 C 5.439715 2.314495 3.226610 2.314499 3.226666 22 H 5.766145 2.998724 3.959831 2.998702 3.959879 23 H 6.320859 3.044298 3.776292 3.044336 3.776389 11 12 13 14 15 11 H 0.000000 12 H 4.855568 0.000000 13 C 2.199942 3.510422 0.000000 14 H 2.474226 4.169489 1.108985 0.000000 15 H 2.581882 4.215089 1.109435 1.769163 0.000000 16 C 3.510453 2.199937 1.541207 2.192035 2.180412 17 H 4.169618 2.474168 2.192028 2.319713 2.903931 18 H 4.215007 2.581965 2.180414 2.904014 2.286097 19 O 4.457779 2.926147 3.489986 3.342110 4.559211 20 O 2.926063 4.457928 2.930957 2.401474 3.932111 21 C 4.107476 4.107603 3.337680 2.750088 4.357714 22 H 4.231295 4.231417 3.021437 2.271543 3.889183 23 H 4.969843 4.969948 4.413436 3.748409 5.417990 16 17 18 19 20 16 C 0.000000 17 H 1.108982 0.000000 18 H 1.109440 1.769180 0.000000 19 O 2.931032 2.401702 3.932291 0.000000 20 O 3.490201 3.342521 4.559417 2.329360 0.000000 21 C 3.337847 2.750463 4.357952 1.451737 1.451726 22 H 3.021601 2.271908 3.889447 2.082771 2.082775 23 H 4.413590 3.748753 5.418230 2.075726 2.075717 21 22 23 21 C 0.000000 22 H 1.097640 0.000000 23 H 1.098242 1.860848 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9036704 1.1009826 1.0259078 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5232251931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= 0.035242 0.000284 -0.012410 Rot= 1.000000 -0.000437 0.000248 -0.000237 Ang= -0.06 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) = -0.669785752063E-02 A.U. after 18 cycles NFock= 17 Conv=0.52D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002451076 0.005209849 -0.002770641 2 6 0.015046749 0.002747287 -0.005207043 3 6 0.015039288 -0.002760237 -0.005203986 4 6 -0.002444123 -0.005202096 -0.002763022 5 1 -0.000578511 -0.000176415 0.000663594 6 1 -0.000577760 0.000176104 0.000662634 7 6 -0.011894344 -0.007583882 0.008288045 8 1 0.001233970 0.000759327 -0.000860477 9 6 -0.011897812 0.007586814 0.008270049 10 1 0.001248873 -0.000757660 -0.000852947 11 1 -0.000067195 -0.000069312 -0.000030705 12 1 -0.000068373 0.000068619 -0.000030113 13 6 -0.000561806 0.000126264 0.000747092 14 1 -0.000059538 -0.000040607 0.000222625 15 1 -0.000129337 0.000050418 -0.000123903 16 6 -0.000560870 -0.000121482 0.000748151 17 1 -0.000058363 0.000040290 0.000220998 18 1 -0.000126714 -0.000049992 -0.000122475 19 8 -0.000093494 0.000431677 -0.000649662 20 8 -0.000110533 -0.000432254 -0.000658831 21 6 -0.000799252 -0.000002728 -0.000467373 22 1 -0.000012468 -0.000000138 -0.000027528 23 1 -0.000077310 0.000000154 -0.000054482 ------------------------------------------------------------------- Cartesian Forces: Max 0.015046749 RMS 0.004082556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013970 at pt 52 Maximum DWI gradient std dev = 0.044121758 at pt 4 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 0.25774 # OF POINTS ALONG THE PATH = 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 -2.047709 -0.691438 -0.688806 2 6 0 -1.080355 -1.347808 0.107822 3 6 0 -1.080102 1.347819 0.108065 4 6 0 -2.047620 0.691757 -0.688652 5 1 0 -2.653762 -1.253450 -1.392489 6 1 0 -2.653634 1.254011 -1.392170 7 6 0 0.581619 -0.715545 -0.957383 8 1 0 0.380670 -1.402078 -1.762268 9 6 0 0.581625 0.715744 -0.957183 10 1 0 0.380767 1.402428 -1.761979 11 1 0 -0.954675 2.427425 0.026307 12 1 0 -0.954985 -2.427393 0.025787 13 6 0 -0.723740 0.770582 1.455704 14 1 0 0.267517 1.158932 1.767731 15 1 0 -1.445228 1.143640 2.210364 16 6 0 -0.723940 -0.770900 1.455575 17 1 0 0.267191 -1.159555 1.767618 18 1 0 -1.445600 -1.143895 2.210105 19 8 0 1.677414 -1.164363 -0.180535 20 8 0 1.677542 1.164309 -0.180307 21 6 0 2.339793 -0.000115 0.377461 22 1 0 2.198236 -0.000224 1.466008 23 1 0 3.381773 -0.000137 0.030320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414643 0.000000 3 C 2.393707 2.695627 0.000000 4 C 1.383194 2.393700 1.414661 0.000000 5 H 1.085508 2.176108 3.390379 2.155603 0.000000 6 H 2.155605 3.390375 2.176122 1.085505 2.507461 7 C 2.643119 2.072818 2.855515 2.994263 3.308526 8 H 2.748519 2.373769 3.632346 3.381329 3.060491 9 C 2.994259 2.855637 2.072585 2.643031 3.812473 10 H 3.381342 3.632470 2.373644 2.748481 4.049516 11 H 3.381333 3.778204 1.089938 2.172151 4.295197 12 H 2.172149 1.089932 3.778181 3.381327 2.505094 13 C 2.913644 2.536047 1.508750 2.521336 3.991728 14 H 3.849509 3.294815 2.146217 3.407628 4.933604 15 H 3.483630 3.280416 2.143517 2.995224 4.493011 16 C 2.521320 1.508739 2.536061 2.913624 3.473980 17 H 3.407627 2.146216 3.294880 3.849541 4.304307 18 H 2.995152 2.143496 3.280365 3.483509 3.801360 19 O 3.789266 2.778865 3.741422 4.192760 4.498428 20 O 4.192835 3.741623 2.778747 3.789268 5.106382 21 C 4.567826 3.685973 3.685808 4.567787 5.444186 22 H 4.811346 3.796026 3.795883 4.811308 5.769182 23 H 5.520355 4.661846 4.661691 5.520321 6.326363 6 7 8 9 10 6 H 0.000000 7 C 3.812485 0.000000 8 H 4.049540 1.076823 0.000000 9 C 3.308450 1.431289 2.274581 0.000000 10 H 3.060453 2.274539 2.804506 1.076836 0.000000 11 H 2.505083 3.634020 4.432520 2.501463 2.456011 12 H 4.295200 2.501639 2.456092 3.634104 4.432592 13 C 3.473987 3.120180 4.036771 2.743904 3.460152 14 H 4.304316 3.322435 4.362623 2.778532 3.539912 15 H 3.801405 4.195151 5.059287 3.784783 4.379582 16 C 3.991696 2.744069 3.460212 3.120259 4.036879 17 H 4.933637 2.778784 3.540028 3.322673 4.362879 18 H 4.492848 3.784981 4.379689 4.195190 5.059331 19 O 5.106325 1.416226 2.059109 2.310571 3.281871 20 O 4.498415 2.310573 3.281893 1.416256 2.059129 21 C 5.444147 2.320523 3.222128 2.320535 3.222129 22 H 5.769136 2.999660 3.961125 2.999650 3.961128 23 H 6.326334 3.054216 3.766355 3.054256 3.766373 11 12 13 14 15 11 H 0.000000 12 H 4.854818 0.000000 13 C 2.200371 3.510724 0.000000 14 H 2.476971 4.170205 1.109399 0.000000 15 H 2.580475 4.214853 1.108706 1.769082 0.000000 16 C 3.510744 2.200374 1.541482 2.191958 2.180693 17 H 4.170316 2.476914 2.191954 2.318487 2.903981 18 H 4.214772 2.580565 2.180693 2.904045 2.287535 19 O 4.457758 2.927001 3.490964 3.343838 4.560062 20 O 2.926895 4.457914 2.932185 2.404798 3.932865 21 C 4.107283 4.107422 3.337936 2.751467 4.358221 22 H 4.231673 4.231806 3.021951 2.272082 3.890670 23 H 4.969693 4.969815 4.413725 3.749751 5.418557 16 17 18 19 20 16 C 0.000000 17 H 1.109398 0.000000 18 H 1.108708 1.769094 0.000000 19 O 2.932263 2.405006 3.933039 0.000000 20 O 3.491168 3.344225 4.560251 2.328672 0.000000 21 C 3.338098 2.751821 4.358442 1.451062 1.451056 22 H 3.022112 2.272432 3.890913 2.082686 2.082694 23 H 4.413877 3.750077 5.418780 2.074783 2.074778 21 22 23 21 C 0.000000 22 H 1.097713 0.000000 23 H 1.098285 1.860635 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066908 1.1037882 1.0282384 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6456421334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= 0.000093 0.000001 -0.000120 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) = -0.106364305729E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004536426 0.008845081 -0.005247678 2 6 0.029994727 0.005703001 -0.011053047 3 6 0.029995766 -0.005707682 -0.011054318 4 6 -0.004534867 -0.008841856 -0.005247709 5 1 -0.001201862 -0.000385042 0.001404328 6 1 -0.001200960 0.000385192 0.001403938 7 6 -0.023913956 -0.014691404 0.016757032 8 1 0.002418556 0.001581966 -0.001614560 9 6 -0.023911825 0.014692459 0.016751780 10 1 0.002422735 -0.001581208 -0.001613950 11 1 -0.000163698 -0.000165092 -0.000046720 12 1 -0.000163957 0.000164917 -0.000046746 13 6 -0.001112940 0.000219541 0.001500684 14 1 -0.000117222 -0.000107372 0.000485320 15 1 -0.000271863 0.000127076 -0.000274646 16 6 -0.001109887 -0.000218009 0.001498321 17 1 -0.000116443 0.000107680 0.000484087 18 1 -0.000270499 -0.000127186 -0.000273967 19 8 -0.000166699 0.000872590 -0.001316729 20 8 -0.000174270 -0.000875115 -0.001317787 21 6 -0.001688244 0.000000199 -0.001003543 22 1 -0.000018305 0.000000036 -0.000053102 23 1 -0.000157860 0.000000227 -0.000120987 ------------------------------------------------------------------- Cartesian Forces: Max 0.029995766 RMS 0.008115430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000020116 at pt 46 Maximum DWI gradient std dev = 0.023910264 at pt 55 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 0.51542 # 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 -2.050260 -0.686404 -0.691737 2 6 0 -1.063395 -1.344612 0.101555 3 6 0 -1.063141 1.344621 0.101796 4 6 0 -2.050170 0.686725 -0.691583 5 1 0 -2.662436 -1.256484 -1.383219 6 1 0 -2.662302 1.257044 -1.382902 7 6 0 0.568193 -0.723641 -0.947742 8 1 0 0.396162 -1.393274 -1.775202 9 6 0 0.568201 0.723840 -0.947544 10 1 0 0.396277 1.393630 -1.774912 11 1 0 -0.955738 2.426914 0.026105 12 1 0 -0.956048 -2.426883 0.025584 13 6 0 -0.724383 0.770694 1.456528 14 1 0 0.266806 1.158188 1.771087 15 1 0 -1.447132 1.144550 2.208487 16 6 0 -0.724581 -0.771011 1.456398 17 1 0 0.266484 -1.158809 1.770967 18 1 0 -1.447497 -1.144806 2.208231 19 8 0 1.677360 -1.163994 -0.181082 20 8 0 1.677486 1.163939 -0.180854 21 6 0 2.338826 -0.000114 0.376887 22 1 0 2.198138 -0.000224 1.465638 23 1 0 3.380740 -0.000136 0.029445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427044 0.000000 3 C 2.393567 2.689234 0.000000 4 C 1.373129 2.393559 1.427061 0.000000 5 H 1.085310 2.183862 3.395403 2.151578 0.000000 6 H 2.151580 3.395399 2.183876 1.085307 2.513528 7 C 2.631202 2.036838 2.835576 2.985058 3.303109 8 H 2.767407 2.378000 3.626121 3.388977 3.086646 9 C 2.985057 2.835702 2.036605 2.631114 3.814251 10 H 3.389005 3.626257 2.377885 2.767385 4.065987 11 H 3.377281 3.773817 1.090239 2.177410 4.297258 12 H 2.177411 1.090232 3.773794 3.377275 2.503262 13 C 2.914811 2.534838 1.509783 2.525696 3.991198 14 H 3.851859 3.289496 2.142440 3.414001 4.935661 15 H 3.482449 3.283649 2.150726 2.997276 4.488015 16 C 2.525681 1.509772 2.534851 2.914790 3.471943 17 H 3.413998 2.142438 3.289559 3.851888 4.305462 18 H 2.997210 2.150707 3.283602 3.482333 3.793028 19 O 3.792626 2.761203 3.726059 4.192881 4.504167 20 O 4.192954 3.726260 2.761082 3.792624 5.112636 21 C 4.569138 3.668594 3.668428 4.569098 5.448766 22 H 4.813938 3.782288 3.782145 4.813899 5.772292 23 H 5.521488 4.643613 4.643456 5.521453 6.331982 6 7 8 9 10 6 H 0.000000 7 C 3.814259 0.000000 8 H 4.065991 1.078282 0.000000 9 C 3.303028 1.447481 2.279646 0.000000 10 H 3.086622 2.279606 2.786904 1.078293 0.000000 11 H 2.503249 3.632731 4.434655 2.484118 2.477757 12 H 4.297262 2.484293 2.477832 3.632819 4.434737 13 C 3.471948 3.111961 4.047524 2.729932 3.476512 14 H 4.305473 3.320263 4.370682 2.769559 3.556165 15 H 3.793068 4.184908 5.070311 3.768169 4.396324 16 C 3.991164 2.730091 3.476566 3.112041 4.047636 17 H 4.935689 2.769798 3.556277 3.320498 4.370933 18 H 4.487858 3.768362 4.396424 4.184948 5.070364 19 O 5.112579 1.418425 2.057974 2.319831 3.274585 20 O 4.504148 2.319829 3.274610 1.418455 2.057979 21 C 5.448723 2.326644 3.216570 2.326658 3.216560 22 H 5.772243 3.000743 3.961155 3.000736 3.961149 23 H 6.331949 3.064110 3.755701 3.064151 3.755703 11 12 13 14 15 11 H 0.000000 12 H 4.853797 0.000000 13 C 2.200613 3.510807 0.000000 14 H 2.479766 4.170718 1.109755 0.000000 15 H 2.578510 4.214423 1.107961 1.768923 0.000000 16 C 3.510825 2.200617 1.541705 2.191732 2.181076 17 H 4.170825 2.479710 2.191728 2.316997 2.904026 18 H 4.214343 2.578602 2.181076 2.904085 2.289356 19 O 4.457662 2.927873 3.491870 3.345618 4.560907 20 O 2.927764 4.457816 2.933366 2.408345 3.933518 21 C 4.107026 4.107166 3.338116 2.752949 4.358726 22 H 4.232043 4.232177 3.022504 2.272722 3.892342 23 H 4.969468 4.969592 4.413930 3.751215 5.419121 16 17 18 19 20 16 C 0.000000 17 H 1.109754 0.000000 18 H 1.107963 1.768934 0.000000 19 O 2.933445 2.408546 3.933690 0.000000 20 O 3.492070 3.345996 4.561091 2.327933 0.000000 21 C 3.338276 2.753295 4.358942 1.450338 1.450333 22 H 3.022663 2.273067 3.892579 2.082609 2.082616 23 H 4.414080 3.751534 5.419340 2.073738 2.073733 21 22 23 21 C 0.000000 22 H 1.097804 0.000000 23 H 1.098317 1.860429 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9096552 1.1066306 1.0304924 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7747098233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= 0.000059 0.000000 -0.000071 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168373459881E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005319629 0.009779464 -0.006511195 2 6 0.040957913 0.008438528 -0.016438725 3 6 0.040960062 -0.008441222 -0.016441449 4 6 -0.005318442 -0.009776376 -0.006512814 5 1 -0.001718113 -0.000600026 0.002018766 6 1 -0.001717031 0.000600053 0.002018550 7 6 -0.033109178 -0.018718962 0.023691984 8 1 0.003091984 0.002139960 -0.002118493 9 6 -0.033105924 0.018717849 0.023689900 10 1 0.003093928 -0.002138844 -0.002119104 11 1 -0.000150691 -0.000232401 -0.000090313 12 1 -0.000150593 0.000232152 -0.000090535 13 6 -0.001359773 0.000231372 0.001913452 14 1 -0.000168751 -0.000175176 0.000773358 15 1 -0.000440642 0.000224581 -0.000491619 16 6 -0.001356466 -0.000230342 0.001910784 17 1 -0.000168029 0.000175449 0.000772188 18 1 -0.000439385 -0.000224686 -0.000491201 19 8 -0.000378535 0.001224498 -0.001849603 20 8 -0.000384567 -0.001226647 -0.001849478 21 6 -0.002571252 0.000000507 -0.001520191 22 1 -0.000023306 0.000000051 -0.000076581 23 1 -0.000223581 0.000000219 -0.000187682 ------------------------------------------------------------------- Cartesian Forces: Max 0.040960062 RMS 0.011080177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000037140 at pt 36 Maximum DWI gradient std dev = 0.021193338 at pt 28 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.77310 # OF POINTS ALONG THE PATH = 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 -2.052360 -0.682560 -0.694354 2 6 0 -1.046394 -1.341085 0.094622 3 6 0 -1.046140 1.341093 0.094863 4 6 0 -2.052269 0.682882 -0.694201 5 1 0 -2.671312 -1.259770 -1.373259 6 1 0 -2.671173 1.260331 -1.372943 7 6 0 0.554484 -0.731131 -0.937725 8 1 0 0.410465 -1.383628 -1.786332 9 6 0 0.554493 0.731330 -0.937528 10 1 0 0.410587 1.383989 -1.786045 11 1 0 -0.956116 2.425983 0.025575 12 1 0 -0.956425 -2.425954 0.025053 13 6 0 -0.724905 0.770767 1.457253 14 1 0 0.265922 1.157312 1.775137 15 1 0 -1.449547 1.145793 2.205708 16 6 0 -0.725102 -0.771084 1.457122 17 1 0 0.265604 -1.157931 1.775012 18 1 0 -1.449907 -1.146049 2.205454 19 8 0 1.677204 -1.163603 -0.181662 20 8 0 1.677328 1.163547 -0.181433 21 6 0 2.337715 -0.000114 0.376236 22 1 0 2.198023 -0.000224 1.465230 23 1 0 3.379576 -0.000135 0.028453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438091 0.000000 3 C 2.393850 2.682178 0.000000 4 C 1.365443 2.393840 1.438110 0.000000 5 H 1.084981 2.191266 3.400155 2.149008 0.000000 6 H 2.149009 3.400150 2.191280 1.084979 2.520101 7 C 2.618630 2.000149 2.814666 2.975550 3.297713 8 H 2.783778 2.379546 3.617278 3.395332 3.111804 9 C 2.975550 2.814796 1.999917 2.618542 3.815778 10 H 3.395367 3.617420 2.379434 2.783762 4.081416 11 H 3.373884 3.768783 1.090822 2.181291 4.299234 12 H 2.181293 1.090813 3.768761 3.373879 2.501219 13 C 2.916112 2.533779 1.511479 2.529500 3.990411 14 H 3.854601 3.284553 2.139767 3.420047 4.937816 15 H 3.480894 3.286910 2.157903 2.997838 4.482014 16 C 2.529486 1.511468 2.533793 2.916090 3.469525 17 H 3.420044 2.139765 3.284615 3.854626 4.306676 18 H 2.997775 2.157886 3.286868 3.480780 3.783113 19 O 3.795247 2.743323 3.710333 4.192991 4.509850 20 O 4.193062 3.710533 2.743199 3.795242 5.118944 21 C 4.569972 3.650986 3.650819 4.569932 5.453239 22 H 4.816134 3.768650 3.768505 4.816094 5.775284 23 H 5.522145 4.625120 4.624961 5.522109 6.337565 6 7 8 9 10 6 H 0.000000 7 C 3.815783 0.000000 8 H 4.081410 1.080105 0.000000 9 C 3.297628 1.462461 2.283475 0.000000 10 H 3.111782 2.283437 2.767617 1.080117 0.000000 11 H 2.501203 3.630045 4.434376 2.466040 2.497117 12 H 4.299238 2.466214 2.497188 3.630134 4.434462 13 C 3.469530 3.102975 4.056023 2.715398 3.490610 14 H 4.306686 3.317997 4.377366 2.761030 3.571320 15 H 3.783150 4.173746 5.078780 3.750718 4.410320 16 C 3.990376 2.715553 3.490661 3.103056 4.056138 17 H 4.937841 2.761259 3.571427 3.318228 4.377613 18 H 4.481861 3.750908 4.410417 4.173788 5.078837 19 O 5.118886 1.420973 2.056211 2.328644 3.266280 20 O 4.509825 2.328640 3.266305 1.421003 2.056211 21 C 5.453192 2.332550 3.210156 2.332566 3.210143 22 H 5.775231 3.001607 3.960029 3.001601 3.960020 23 H 6.337527 3.073923 3.744745 3.073964 3.744742 11 12 13 14 15 11 H 0.000000 12 H 4.851937 0.000000 13 C 2.200659 3.510530 0.000000 14 H 2.482715 4.170937 1.110048 0.000000 15 H 2.575916 4.213763 1.107220 1.768717 0.000000 16 C 3.510546 2.200665 1.541851 2.191340 2.181655 17 H 4.171040 2.482658 2.191336 2.315243 2.904202 18 H 4.213682 2.576010 2.181655 2.904258 2.291843 19 O 4.456731 2.927843 3.492557 3.347749 4.561734 20 O 2.927733 4.456883 2.934330 2.412524 3.933969 21 C 4.105878 4.106018 3.338037 2.754793 4.359292 22 H 4.231747 4.231882 3.022912 2.273531 3.894411 23 H 4.968328 4.968452 4.413901 3.753056 5.419781 16 17 18 19 20 16 C 0.000000 17 H 1.110047 0.000000 18 H 1.107223 1.768728 0.000000 19 O 2.934409 2.412720 3.934139 0.000000 20 O 3.492754 3.348120 4.561915 2.327150 0.000000 21 C 3.338196 2.755133 4.359505 1.449562 1.449556 22 H 3.023070 2.273872 3.894643 2.082536 2.082543 23 H 4.414050 3.753369 5.419996 2.072650 2.072645 21 22 23 21 C 0.000000 22 H 1.097917 0.000000 23 H 1.098375 1.860214 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9130739 1.1097399 1.0328793 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9346857535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= 0.000025 0.000000 -0.000028 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) = -0.245757288822E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005175541 0.009187347 -0.006864256 2 6 0.047914934 0.010558079 -0.020641304 3 6 0.047915990 -0.010559389 -0.020644516 4 6 -0.005173771 -0.009184194 -0.006866186 5 1 -0.002056156 -0.000762799 0.002495941 6 1 -0.002055029 0.000762779 0.002495725 7 6 -0.039146963 -0.020326800 0.028535216 8 1 0.003281850 0.002572636 -0.002156684 9 6 -0.039142294 0.020324273 0.028533444 10 1 0.003282775 -0.002571882 -0.002156951 11 1 -0.000018278 -0.000317961 -0.000163469 12 1 -0.000017984 0.000317825 -0.000163790 13 6 -0.001310131 0.000183812 0.001907169 14 1 -0.000237157 -0.000219920 0.001038619 15 1 -0.000622784 0.000323637 -0.000769249 16 6 -0.001306786 -0.000182939 0.001904477 17 1 -0.000236441 0.000220116 0.001037472 18 1 -0.000621606 -0.000323700 -0.000768914 19 8 -0.000800076 0.001493087 -0.002232890 20 8 -0.000805609 -0.001494821 -0.002232493 21 6 -0.003353762 0.000000550 -0.001943038 22 1 -0.000030735 0.000000050 -0.000099234 23 1 -0.000284447 0.000000217 -0.000245089 ------------------------------------------------------------------- Cartesian Forces: Max 0.047915990 RMS 0.012974591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000043428 at pt 35 Maximum DWI gradient std dev = 0.016962673 at pt 38 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.03078 # OF POINTS ALONG THE PATH = 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 -2.054031 -0.679574 -0.696667 2 6 0 -1.029408 -1.337263 0.087137 3 6 0 -1.029154 1.337271 0.087377 4 6 0 -2.053940 0.679897 -0.696515 5 1 0 -2.680287 -1.263247 -1.362620 6 1 0 -2.680142 1.263808 -1.362305 7 6 0 0.540602 -0.738018 -0.927425 8 1 0 0.423326 -1.373359 -1.795574 9 6 0 0.540613 0.738216 -0.927228 10 1 0 0.423451 1.373722 -1.795287 11 1 0 -0.955732 2.424670 0.024713 12 1 0 -0.956040 -2.424640 0.024190 13 6 0 -0.725310 0.770810 1.457844 14 1 0 0.264830 1.156389 1.779817 15 1 0 -1.452486 1.147305 2.202010 16 6 0 -0.725506 -0.771127 1.457712 17 1 0 0.264515 -1.157008 1.779687 18 1 0 -1.452840 -1.147561 2.201757 19 8 0 1.676932 -1.163195 -0.182262 20 8 0 1.677055 1.163139 -0.182033 21 6 0 2.336468 -0.000114 0.375522 22 1 0 2.197877 -0.000223 1.464783 23 1 0 3.378291 -0.000134 0.027361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448018 0.000000 3 C 2.394318 2.674535 0.000000 4 C 1.359470 2.394308 1.448037 0.000000 5 H 1.084603 2.198334 3.404618 2.147514 0.000000 6 H 2.147515 3.404611 2.198348 1.084601 2.527056 7 C 2.605529 1.962998 2.792988 2.965712 3.292321 8 H 2.797540 2.378306 3.605928 3.400093 3.135600 9 C 2.965714 2.793120 1.962768 2.605443 3.817016 10 H 3.400132 3.606072 2.378195 2.797527 4.095606 11 H 3.370901 3.763172 1.091674 2.184139 4.301106 12 H 2.184142 1.091665 3.763152 3.370897 2.499020 13 C 2.917367 2.532842 1.513730 2.532742 3.989278 14 H 3.857571 3.280019 2.138099 3.425779 4.939966 15 H 3.478746 3.290101 2.164942 2.996943 4.474913 16 C 2.532728 1.513718 2.532856 2.917344 3.466644 17 H 3.425774 2.138096 3.280080 3.857593 4.307811 18 H 2.996883 2.164925 3.290061 3.478635 3.771577 19 O 3.797182 2.725280 3.694312 4.192952 4.515375 20 O 4.193023 3.694511 2.725155 3.797174 5.125189 21 C 4.570310 3.633216 3.633048 4.570269 5.457515 22 H 4.817895 3.755124 3.754980 4.817854 5.778055 23 H 5.522317 4.606442 4.606282 5.522280 6.343017 6 7 8 9 10 6 H 0.000000 7 C 3.817017 0.000000 8 H 4.095594 1.082171 0.000000 9 C 3.292234 1.476234 2.286160 0.000000 10 H 3.135577 2.286122 2.747080 1.082183 0.000000 11 H 2.499001 3.626041 4.431734 2.447318 2.513769 12 H 4.301110 2.447489 2.513839 3.626131 4.431821 13 C 3.466649 3.093316 4.062210 2.700406 3.502286 14 H 4.307822 3.315718 4.382712 2.753002 3.585214 15 H 3.771612 4.161755 5.084594 3.732550 4.421401 16 C 3.989243 2.700556 3.502337 3.093398 4.062324 17 H 4.939987 2.753222 3.585320 3.315945 4.382954 18 H 4.474764 3.732736 4.421498 4.161797 5.084653 19 O 5.125129 1.423829 2.053892 2.336998 3.257148 20 O 4.515345 2.336993 3.257172 1.423859 2.053888 21 C 5.457465 2.338228 3.203056 2.338244 3.203041 22 H 5.777999 3.002259 3.957835 3.002255 3.957823 23 H 6.342976 3.083597 3.733719 3.083638 3.733712 11 12 13 14 15 11 H 0.000000 12 H 4.849310 0.000000 13 C 2.200502 3.509915 0.000000 14 H 2.485699 4.170914 1.110277 0.000000 15 H 2.572751 4.212855 1.106488 1.768475 0.000000 16 C 3.509929 2.200509 1.541937 2.190853 2.182397 17 H 4.171013 2.485642 2.190849 2.313397 2.904532 18 H 4.212774 2.572847 2.182396 2.904584 2.294865 19 O 4.454945 2.926843 3.493006 3.350262 4.562501 20 O 2.926734 4.455096 2.935043 2.417288 3.934201 21 C 4.103806 4.103946 3.337698 2.757032 4.359908 22 H 4.230740 4.230875 3.023171 2.274570 3.896855 23 H 4.966230 4.966354 4.413636 3.755301 5.420528 16 17 18 19 20 16 C 0.000000 17 H 1.110277 0.000000 18 H 1.106491 1.768486 0.000000 19 O 2.935122 2.417479 3.934370 0.000000 20 O 3.493200 3.350627 4.562678 2.326335 0.000000 21 C 3.337855 2.757367 4.360117 1.448747 1.448742 22 H 3.023328 2.274908 3.897083 2.082461 2.082468 23 H 4.413784 3.755610 5.420740 2.071540 2.071535 21 22 23 21 C 0.000000 22 H 1.098042 0.000000 23 H 1.098459 1.859989 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9169891 1.1131011 1.0354042 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1263749650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000011 0.000000 0.000015 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) = -0.332475646863E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004451673 0.007754094 -0.006635052 2 6 0.051939060 0.012139275 -0.023785704 3 6 0.051937932 -0.012139013 -0.023788453 4 6 -0.004449269 -0.007750987 -0.006636985 5 1 -0.002243599 -0.000870670 0.002870255 6 1 -0.002242439 0.000870595 0.002870030 7 6 -0.042773826 -0.020336756 0.031766707 8 1 0.003128786 0.002873227 -0.001899243 9 6 -0.042767163 0.020332525 0.031764510 10 1 0.003128989 -0.002872582 -0.001899454 11 1 0.000187361 -0.000427136 -0.000258888 12 1 0.000187792 0.000427077 -0.000259259 13 6 -0.001068013 0.000107237 0.001595437 14 1 -0.000316933 -0.000240707 0.001273562 15 1 -0.000808309 0.000414141 -0.001075701 16 6 -0.001064653 -0.000106409 0.001592805 17 1 -0.000316241 0.000240851 0.001272444 18 1 -0.000807182 -0.000414135 -0.001075447 19 8 -0.001385529 0.001689638 -0.002500154 20 8 -0.001390790 -0.001691063 -0.002499704 21 6 -0.004042120 0.000000536 -0.002280805 22 1 -0.000041666 0.000000050 -0.000118584 23 1 -0.000340517 0.000000213 -0.000292317 ------------------------------------------------------------------- Cartesian Forces: Max 0.051939060 RMS 0.014092786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000033125 at pt 35 Maximum DWI gradient std dev = 0.012591887 at pt 29 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.28847 # 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 -2.055308 -0.677288 -0.698707 2 6 0 -1.012451 -1.333215 0.079204 3 6 0 -1.012197 1.333223 0.079442 4 6 0 -2.055216 0.677612 -0.698555 5 1 0 -2.689244 -1.266863 -1.351343 6 1 0 -2.689095 1.267423 -1.351028 7 6 0 0.526631 -0.744349 -0.916883 8 1 0 0.434451 -1.362664 -1.802837 9 6 0 0.526645 0.744545 -0.916687 10 1 0 0.434576 1.363029 -1.802550 11 1 0 -0.954515 2.422987 0.023510 12 1 0 -0.954821 -2.422957 0.022985 13 6 0 -0.725597 0.770826 1.458269 14 1 0 0.263501 1.155482 1.785072 15 1 0 -1.455961 1.149047 2.197360 16 6 0 -0.725791 -0.771142 1.458136 17 1 0 0.263188 -1.156100 1.784938 18 1 0 -1.456311 -1.149303 2.197107 19 8 0 1.676522 -1.162773 -0.182881 20 8 0 1.676643 1.162717 -0.182652 21 6 0 2.335085 -0.000114 0.374753 22 1 0 2.197690 -0.000223 1.464295 23 1 0 3.376877 -0.000133 0.026169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457030 0.000000 3 C 2.394942 2.666437 0.000000 4 C 1.354899 2.394930 1.457050 0.000000 5 H 1.084162 2.205108 3.408823 2.146883 0.000000 6 H 2.146884 3.408815 2.205122 1.084160 2.534287 7 C 2.592008 1.925545 2.770733 2.955600 3.286887 8 H 2.808513 2.374125 3.592155 3.403029 3.157609 9 C 2.955605 2.770866 1.925318 2.591923 3.817935 10 H 3.403070 3.592299 2.374013 2.808499 4.108305 11 H 3.368240 3.757061 1.092722 2.186151 4.302847 12 H 2.186155 1.092712 3.757042 3.368236 2.496708 13 C 2.918511 2.532013 1.516441 2.535442 3.987731 14 H 3.860710 3.275920 2.137328 3.431211 4.942020 15 H 3.475905 3.293161 2.171732 2.994608 4.466643 16 C 2.535428 1.516428 2.532029 2.918488 3.463243 17 H 3.431206 2.137324 3.275981 3.860730 4.308756 18 H 2.994551 2.171716 3.293125 3.475797 3.758383 19 O 3.798464 2.707086 3.678045 4.192708 4.520625 20 O 4.192778 3.678243 2.706960 3.798454 5.131244 21 C 4.570167 3.615315 3.615148 4.570125 5.461496 22 H 4.819231 3.741704 3.741560 4.819190 5.780512 23 H 5.522012 4.587605 4.587445 5.521974 6.348225 6 7 8 9 10 6 H 0.000000 7 C 3.817932 0.000000 8 H 4.108289 1.084309 0.000000 9 C 3.286798 1.488893 2.287814 0.000000 10 H 3.157584 2.287777 2.725693 1.084322 0.000000 11 H 2.496688 3.620793 4.426728 2.427956 2.527366 12 H 4.302851 2.428122 2.527435 3.620883 4.426816 13 C 3.463248 3.083046 4.065993 2.684998 3.511359 14 H 4.308768 3.313481 4.386728 2.745472 3.597691 15 H 3.758416 4.148990 5.087625 3.713708 4.429356 16 C 3.987695 2.685143 3.511411 3.083129 4.066105 17 H 4.942037 2.745683 3.597795 3.313705 4.386965 18 H 4.466497 3.713890 4.429454 4.149034 5.087684 19 O 5.131183 1.426915 2.051086 2.344898 3.247373 20 O 4.520591 2.344892 3.247397 1.426945 2.051079 21 C 5.461443 2.343654 3.195442 2.343670 3.195425 22 H 5.780454 3.002694 3.954670 3.002690 3.954657 23 H 6.348180 3.093074 3.722851 3.093113 3.722843 11 12 13 14 15 11 H 0.000000 12 H 4.845944 0.000000 13 C 2.200130 3.508964 0.000000 14 H 2.488620 4.170670 1.110439 0.000000 15 H 2.569045 4.211681 1.105775 1.768211 0.000000 16 C 3.508977 2.200138 1.541967 2.190312 2.183283 17 H 4.170767 2.488564 2.190309 2.311583 2.905042 18 H 4.211601 2.569143 2.183282 2.905092 2.298350 19 O 4.452260 2.924793 3.493186 3.353174 4.563168 20 O 2.924684 4.452409 2.935465 2.422595 3.934190 21 C 4.100763 4.100901 3.337083 2.759686 4.360561 22 H 4.228972 4.229107 3.023269 2.275883 3.899663 23 H 4.963111 4.963234 4.413114 3.757965 5.421347 16 17 18 19 20 16 C 0.000000 17 H 1.110438 0.000000 18 H 1.105777 1.768221 0.000000 19 O 2.935544 2.422781 3.934357 0.000000 20 O 3.493377 3.353533 4.563342 2.325489 0.000000 21 C 3.337239 2.760015 4.360768 1.447907 1.447902 22 H 3.023425 2.276217 3.899887 2.082385 2.082392 23 H 4.413261 3.758269 5.421556 2.070420 2.070416 21 22 23 21 C 0.000000 22 H 1.098172 0.000000 23 H 1.098563 1.859755 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9213899 1.1167131 1.0380631 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3501202585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000052 0.000000 0.000057 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) = -0.424347999107E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003421473 0.006184869 -0.006078535 2 6 0.053893539 0.013244302 -0.025976968 3 6 0.053889504 -0.013242351 -0.025978509 4 6 -0.003418579 -0.006181886 -0.006080390 5 1 -0.002325140 -0.000940592 0.003160275 6 1 -0.002323967 0.000940465 0.003160028 7 6 -0.044602302 -0.019390447 0.033795682 8 1 0.002764225 0.003035573 -0.001520300 9 6 -0.044593335 0.019384458 0.033792366 10 1 0.002763968 -0.003035017 -0.001520480 11 1 0.000428897 -0.000529881 -0.000363815 12 1 0.000429432 0.000529902 -0.000364214 13 6 -0.000731126 0.000025527 0.001081345 14 1 -0.000401689 -0.000239108 0.001473038 15 1 -0.000986184 0.000487282 -0.001384819 16 6 -0.000727732 -0.000024654 0.001078759 17 1 -0.000401025 0.000239221 0.001471962 18 1 -0.000985105 -0.000487202 -0.001384652 19 8 -0.002078341 0.001822734 -0.002677369 20 8 -0.002083400 -0.001823945 -0.002676981 21 6 -0.004642462 0.000000495 -0.002540363 22 1 -0.000056257 0.000000052 -0.000134905 23 1 -0.000391448 0.000000204 -0.000331157 ------------------------------------------------------------------- Cartesian Forces: Max 0.053893539 RMS 0.014665849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000023757 at pt 35 Maximum DWI gradient std dev = 0.009099387 at pt 29 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.54616 # 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 -2.056204 -0.675543 -0.700490 2 6 0 -0.995540 -1.328983 0.070906 3 6 0 -0.995289 1.328992 0.071144 4 6 0 -2.056110 0.675868 -0.700339 5 1 0 -2.698131 -1.270593 -1.339403 6 1 0 -2.697978 1.271153 -1.339089 7 6 0 0.512643 -0.750151 -0.906129 8 1 0 0.443750 -1.351707 -1.808257 9 6 0 0.512660 0.750345 -0.905934 10 1 0 0.443873 1.352074 -1.807971 11 1 0 -0.952423 2.420964 0.021945 12 1 0 -0.952727 -2.420934 0.021419 13 6 0 -0.725765 0.770816 1.458503 14 1 0 0.261900 1.154642 1.790874 15 1 0 -1.459993 1.150983 2.191718 16 6 0 -0.725959 -0.771132 1.458369 17 1 0 0.261590 -1.155260 1.790736 18 1 0 -1.460339 -1.151238 2.191466 19 8 0 1.675953 -1.162337 -0.183517 20 8 0 1.676073 1.162281 -0.183289 21 6 0 2.333561 -0.000114 0.373932 22 1 0 2.197447 -0.000223 1.463767 23 1 0 3.375320 -0.000133 0.024876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465279 0.000000 3 C 2.395646 2.657975 0.000000 4 C 1.351411 2.395633 1.465299 0.000000 5 H 1.083681 2.211605 3.412793 2.146929 0.000000 6 H 2.146930 3.412783 2.211618 1.083679 2.541746 7 C 2.578144 1.887925 2.748046 2.945229 3.281411 8 H 2.816755 2.367134 3.576189 3.404092 3.177706 9 C 2.945238 2.748179 1.887704 2.578061 3.818542 10 H 3.404134 3.576333 2.367022 2.816739 4.119481 11 H 3.365798 3.750514 1.093920 2.187505 4.304457 12 H 2.187511 1.093910 3.750497 3.365794 2.494304 13 C 2.919464 2.531277 1.519528 2.537603 3.985706 14 H 3.863946 3.272284 2.137380 3.436356 4.943904 15 H 3.472252 3.296027 2.178180 2.990833 4.457110 16 C 2.537590 1.519515 2.531295 2.919440 3.459256 17 H 3.436350 2.137375 3.272346 3.863964 4.309410 18 H 2.990778 2.178166 3.295995 3.472146 3.743449 19 O 3.799108 2.688750 3.661571 4.192183 4.525527 20 O 4.192252 3.661766 2.688624 3.799096 5.137035 21 C 4.569532 3.597309 3.597144 4.569488 5.465122 22 H 4.820126 3.728382 3.728240 4.820084 5.782585 23 H 5.521212 4.568630 4.568472 5.521173 6.353120 6 7 8 9 10 6 H 0.000000 7 C 3.818535 0.000000 8 H 4.119462 1.086486 0.000000 9 C 3.281320 1.500496 2.288571 0.000000 10 H 3.177676 2.288536 2.703782 1.086499 0.000000 11 H 2.494282 3.614375 4.419501 2.407986 2.537865 12 H 4.304461 2.408147 2.537933 3.614464 4.419587 13 C 3.459260 3.072211 4.067504 2.669209 3.517920 14 H 4.309423 3.311334 4.389602 2.738451 3.608847 15 H 3.743481 4.135488 5.087976 3.694228 4.434259 16 C 3.985669 2.669349 3.517973 3.072295 4.067614 17 H 4.943918 2.738653 3.608951 3.311555 4.389834 18 H 4.456966 3.694405 4.434358 4.135533 5.088034 19 O 5.136973 1.430158 2.047917 2.352336 3.237149 20 O 4.525489 2.352331 3.237171 1.430188 2.047908 21 C 5.465066 2.348798 3.187498 2.348813 3.187480 22 H 5.782524 3.002893 3.950710 3.002889 3.950696 23 H 6.353071 3.102292 3.712309 3.102329 3.712300 11 12 13 14 15 11 H 0.000000 12 H 4.841898 0.000000 13 C 2.199559 3.507705 0.000000 14 H 2.491438 4.170256 1.110530 0.000000 15 H 2.564838 4.210239 1.105089 1.767938 0.000000 16 C 3.507717 2.199567 1.541949 2.189756 2.184293 17 H 4.170351 2.491381 2.189753 2.309902 2.905751 18 H 4.210158 2.564937 2.184292 2.905799 2.302222 19 O 4.448665 2.921647 3.493073 3.356510 4.563699 20 O 2.921540 4.448811 2.935566 2.428428 3.933916 21 C 4.096731 4.096868 3.336181 2.762782 4.361241 22 H 4.226426 4.226560 3.023194 2.277510 3.902827 23 H 4.958939 4.959061 4.412318 3.761068 5.422225 16 17 18 19 20 16 C 0.000000 17 H 1.110529 0.000000 18 H 1.105091 1.767948 0.000000 19 O 2.935645 2.428610 3.934082 0.000000 20 O 3.493262 3.356863 4.563870 2.324618 0.000000 21 C 3.336336 2.763107 4.361445 1.447053 1.447047 22 H 3.023348 2.277841 3.903048 2.082310 2.082316 23 H 4.412463 3.761369 5.422431 2.069299 2.069294 21 22 23 21 C 0.000000 22 H 1.098303 0.000000 23 H 1.098682 1.859514 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262739 1.1205757 1.0408584 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6059616459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000093 0.000000 0.000094 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) = -0.518426286733E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002275610 0.004771607 -0.005364595 2 6 0.054323151 0.013890279 -0.027278354 3 6 0.054315669 -0.013886550 -0.027278094 4 6 -0.002272444 -0.004768786 -0.005366354 5 1 -0.002326159 -0.000977866 0.003383243 6 1 -0.002325001 0.000977689 0.003382958 7 6 -0.045018565 -0.017924514 0.034840248 8 1 0.002285531 0.003085944 -0.001104233 9 6 -0.045007111 0.017916723 0.034835425 10 1 0.002285022 -0.003085453 -0.001104507 11 1 0.000676810 -0.000611874 -0.000468440 12 1 0.000677432 0.000611982 -0.000468858 13 6 -0.000367045 -0.000049421 0.000445240 14 1 -0.000487498 -0.000218078 0.001631988 15 1 -0.001148097 0.000538629 -0.001677828 16 6 -0.000363572 0.000050403 0.000442624 17 1 -0.000486870 0.000218180 0.001630975 18 1 -0.001147068 -0.000538483 -0.001677765 19 8 -0.002832059 0.001900701 -0.002782236 20 8 -0.002836897 -0.001901793 -0.002781982 21 6 -0.005158462 0.000000434 -0.002728154 22 1 -0.000073875 0.000000056 -0.000148238 23 1 -0.000437282 0.000000190 -0.000363061 ------------------------------------------------------------------- Cartesian Forces: Max 0.054323151 RMS 0.014826924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017987 at pt 35 Maximum DWI gradient std dev = 0.006686345 at pt 29 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.80386 # 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 -2.056733 -0.674209 -0.702035 2 6 0 -0.978685 -1.324615 0.062322 3 6 0 -0.978437 1.324625 0.062561 4 6 0 -2.056639 0.674535 -0.701884 5 1 0 -2.706912 -1.274419 -1.326757 6 1 0 -2.706754 1.274978 -1.326444 7 6 0 0.498701 -0.755460 -0.895192 8 1 0 0.451201 -1.340615 -1.812005 9 6 0 0.498722 0.755651 -0.894999 10 1 0 0.451323 1.340983 -1.811719 11 1 0 -0.949443 2.418651 0.020007 12 1 0 -0.949744 -2.418620 0.019479 13 6 0 -0.725822 0.770786 1.458528 14 1 0 0.259998 1.153912 1.797194 15 1 0 -1.464600 1.153072 2.185058 16 6 0 -0.726015 -0.771101 1.458393 17 1 0 0.259690 -1.154529 1.797053 18 1 0 -1.464942 -1.153326 2.184806 19 8 0 1.675204 -1.161890 -0.184171 20 8 0 1.675323 1.161833 -0.183943 21 6 0 2.331889 -0.000114 0.373063 22 1 0 2.197134 -0.000223 1.463197 23 1 0 3.373605 -0.000132 0.023476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472908 0.000000 3 C 2.396387 2.649240 0.000000 4 C 1.348744 2.396371 1.472927 0.000000 5 H 1.083172 2.217843 3.416557 2.147496 0.000000 6 H 2.147497 3.416545 2.217856 1.083170 2.549397 7 C 2.564012 1.850254 2.725065 2.934624 3.275900 8 H 2.822386 2.357527 3.558282 3.403301 3.195860 9 C 2.934636 2.725198 1.850041 2.563931 3.818859 10 H 3.403343 3.558422 2.357415 2.822367 4.129160 11 H 3.363513 3.743619 1.095237 2.188367 4.305953 12 H 2.188374 1.095226 3.743604 3.363509 2.491824 13 C 2.920165 2.530619 1.522916 2.539235 3.983138 14 H 3.867223 3.269130 2.138180 3.441221 4.945545 15 H 3.467691 3.298644 2.184211 2.985623 4.446222 16 C 2.539222 1.522903 2.530639 2.920141 3.454612 17 H 3.441215 2.138175 3.269193 3.867239 4.309673 18 H 2.985569 2.184199 3.298614 3.467587 3.726691 19 O 3.799128 2.670275 3.644920 4.191317 4.530023 20 O 4.191386 3.645111 2.670151 3.799114 5.142502 21 C 4.568396 3.579213 3.579050 4.568352 5.468341 22 H 4.820567 3.715144 3.715003 4.820525 5.784210 23 H 5.519902 4.549527 4.549371 5.519862 6.357643 6 7 8 9 10 6 H 0.000000 7 C 3.818848 0.000000 8 H 4.129138 1.088673 0.000000 9 C 3.275809 1.511111 2.288557 0.000000 10 H 3.195825 2.288524 2.681599 1.088685 0.000000 11 H 2.491799 3.606895 4.410232 2.387464 2.545335 12 H 4.305957 2.387618 2.545403 3.606983 4.410317 13 C 3.454616 3.060862 4.066913 2.653078 3.522117 14 H 4.309686 3.309324 4.391531 2.731942 3.618820 15 H 3.726722 4.121284 5.085792 3.674143 4.436248 16 C 3.983100 2.653212 3.522171 3.060949 4.067021 17 H 4.945557 2.732135 3.618922 3.309542 4.391758 18 H 4.446081 3.674313 4.436348 4.121331 5.085849 19 O 5.142438 1.433490 2.044497 2.359311 3.226635 20 O 4.529980 2.359307 3.226656 1.433518 2.044487 21 C 5.468282 2.353634 3.179379 2.353648 3.179362 22 H 5.784147 3.002841 3.946122 3.002838 3.946107 23 H 6.357591 3.111196 3.702206 3.111231 3.702197 11 12 13 14 15 11 H 0.000000 12 H 4.837271 0.000000 13 C 2.198819 3.506182 0.000000 14 H 2.494134 4.169741 1.110551 0.000000 15 H 2.560181 4.208538 1.104437 1.767675 0.000000 16 C 3.506194 2.198829 1.541887 2.189220 2.185404 17 H 4.169833 2.494078 2.189217 2.308441 2.906673 18 H 4.208458 2.560281 2.185403 2.906718 2.306398 19 O 4.444179 2.917396 3.492653 3.360291 4.564062 20 O 2.917290 4.444323 2.935324 2.434771 3.933365 21 C 4.091724 4.091859 3.334984 2.766344 4.361936 22 H 4.223114 4.223246 3.022937 2.279490 3.906336 23 H 4.953712 4.953832 4.411235 3.764630 5.423148 16 17 18 19 20 16 C 0.000000 17 H 1.110550 0.000000 18 H 1.104439 1.767685 0.000000 19 O 2.935402 2.434950 3.933529 0.000000 20 O 3.492839 3.360639 4.564231 2.323723 0.000000 21 C 3.335137 2.766664 4.362137 1.446191 1.446186 22 H 3.023090 2.279818 3.906555 2.082235 2.082241 23 H 4.411379 3.764927 5.423352 2.068179 2.068175 21 22 23 21 C 0.000000 22 H 1.098432 0.000000 23 H 1.098810 1.859269 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9316245 1.1246880 1.0437903 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8934528124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000136 0.000000 0.000127 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) = -0.612415096500E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001115761 0.003604936 -0.004580830 2 6 0.053510584 0.014084229 -0.027732452 3 6 0.053499283 -0.014078680 -0.027729938 4 6 -0.001112594 -0.003602278 -0.004582513 5 1 -0.002265084 -0.000988009 0.003547820 6 1 -0.002263962 0.000987775 0.003547489 7 6 -0.044239906 -0.016172303 0.035011793 8 1 0.001762853 0.003047029 -0.000706955 9 6 -0.044225912 0.016162780 0.035005137 10 1 0.001762265 -0.003046661 -0.000707358 11 1 0.000910031 -0.000666355 -0.000565120 12 1 0.000910730 0.000666571 -0.000565554 13 6 -0.000018640 -0.000111725 -0.000250246 14 1 -0.000571514 -0.000181701 0.001748318 15 1 -0.001288107 0.000566503 -0.001941886 16 6 -0.000015027 0.000112863 -0.000252996 17 1 -0.000570924 0.000181810 0.001747385 18 1 -0.001287139 -0.000566306 -0.001941953 19 8 -0.003606137 0.001928539 -0.002825768 20 8 -0.003610679 -0.001929609 -0.002825678 21 6 -0.005592574 0.000000363 -0.002850950 22 1 -0.000093829 0.000000063 -0.000158747 23 1 -0.000477958 0.000000166 -0.000389000 ------------------------------------------------------------------- Cartesian Forces: Max 0.053510584 RMS 0.014641498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014875 at pt 35 Maximum DWI gradient std dev = 0.005120846 at pt 29 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.06157 # 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 -2.056906 -0.673184 -0.703355 2 6 0 -0.961890 -1.320157 0.053526 3 6 0 -0.961646 1.320169 0.053766 4 6 0 -2.056811 0.673510 -0.703205 5 1 0 -2.715576 -1.278337 -1.313326 6 1 0 -2.715415 1.278895 -1.313014 7 6 0 0.484863 -0.760310 -0.884096 8 1 0 0.456862 -1.329454 -1.814293 9 6 0 0.484888 0.760498 -0.883906 10 1 0 0.456981 1.329823 -1.814008 11 1 0 -0.945570 2.416104 0.017686 12 1 0 -0.945869 -2.416073 0.017157 13 6 0 -0.725776 0.770737 1.458328 14 1 0 0.257756 1.153330 1.804023 15 1 0 -1.469808 1.155274 2.177339 16 6 0 -0.725967 -0.771052 1.458192 17 1 0 0.257450 -1.153947 1.803877 18 1 0 -1.470147 -1.155528 2.177086 19 8 0 1.674255 -1.161432 -0.184843 20 8 0 1.674373 1.161376 -0.184614 21 6 0 2.330054 -0.000114 0.372145 22 1 0 2.196734 -0.000222 1.462580 23 1 0 3.371710 -0.000131 0.021957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480035 0.000000 3 C 2.397141 2.640327 0.000000 4 C 1.346694 2.397124 1.480054 0.000000 5 H 1.082646 2.223836 3.420153 2.148471 0.000000 6 H 2.148472 3.420139 2.223847 1.082644 2.557233 7 C 2.549676 1.812639 2.701919 2.923811 3.270382 8 H 2.825580 2.345568 3.538688 3.400725 3.212156 9 C 2.923826 2.702050 1.812436 2.549599 3.818930 10 H 3.400767 3.538824 2.345459 2.825558 4.137427 11 H 3.361349 3.736469 1.096646 2.188875 4.307367 12 H 2.188882 1.096636 3.736455 3.361344 2.489275 13 C 2.920563 2.530031 1.526533 2.540341 3.979959 14 H 3.870498 3.266483 2.139667 3.445814 4.946875 15 H 3.462129 3.300958 2.189744 2.978960 4.433863 16 C 2.540327 1.526520 2.530052 2.920538 3.449231 17 H 3.445808 2.139660 3.266548 3.870512 4.309445 18 H 2.978907 2.189734 3.300930 3.462027 3.707985 19 O 3.798527 2.651656 3.628121 4.190056 4.534067 20 O 4.190125 3.628306 2.651535 3.798511 5.147606 21 C 4.566743 3.561029 3.560871 4.566698 5.471111 22 H 4.820540 3.701968 3.701831 4.820496 5.785328 23 H 5.518056 4.530293 4.530141 5.518015 6.361748 6 7 8 9 10 6 H 0.000000 7 C 3.818914 0.000000 8 H 4.137403 1.090859 0.000000 9 C 3.270292 1.520808 2.287860 0.000000 10 H 3.212115 2.287831 2.659277 1.090871 0.000000 11 H 2.489248 3.598466 4.399110 2.366456 2.549953 12 H 4.307370 2.366601 2.550019 3.598553 4.399192 13 C 3.449235 3.049049 4.064416 2.636640 3.524156 14 H 4.309458 3.307503 4.392728 2.725961 3.627807 15 H 3.708016 4.106408 5.081245 3.653479 4.435520 16 C 3.979921 2.636767 3.524210 3.049138 4.064522 17 H 4.946884 2.726145 3.627909 3.307719 4.392951 18 H 4.433724 3.653642 4.435619 4.106458 5.081302 19 O 5.147541 1.436840 2.040927 2.365819 3.215943 20 O 4.534020 2.365816 3.215963 1.436867 2.040917 21 C 5.471049 2.358129 3.171199 2.358141 3.171183 22 H 5.785263 3.002520 3.941054 3.002517 3.941040 23 H 6.361693 3.119726 3.692594 3.119757 3.692586 11 12 13 14 15 11 H 0.000000 12 H 4.832177 0.000000 13 C 2.197951 3.504450 0.000000 14 H 2.496716 4.169201 1.110503 0.000000 15 H 2.555116 4.206592 1.103825 1.767441 0.000000 16 C 3.504461 2.197961 1.541789 2.188734 2.186597 17 H 4.169292 2.496660 2.188731 2.307276 2.907816 18 H 4.206512 2.555218 2.186596 2.907860 2.310802 19 O 4.438837 2.912040 3.491911 3.364547 4.564227 20 O 2.911936 4.438977 2.934719 2.441628 3.932523 21 C 4.085763 4.085896 3.333482 2.770401 4.362637 22 H 4.219055 4.219187 3.022492 2.281863 3.910190 23 H 4.947435 4.947553 4.409851 3.768678 5.424106 16 17 18 19 20 16 C 0.000000 17 H 1.110503 0.000000 18 H 1.103827 1.767450 0.000000 19 O 2.934797 2.441803 3.932685 0.000000 20 O 3.492095 3.364890 4.564393 2.322808 0.000000 21 C 3.333633 2.770717 4.362834 1.445327 1.445322 22 H 3.022645 2.282189 3.910405 2.082161 2.082167 23 H 4.409994 3.768971 5.424307 2.067060 2.067056 21 22 23 21 C 0.000000 22 H 1.098555 0.000000 23 H 1.098944 1.859022 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374192 1.1290515 1.0468592 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2120256478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000178 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) = -0.704307468222E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000082 0.002684116 -0.003770135 2 6 0.051578116 0.013822003 -0.027358724 3 6 0.051562839 -0.013814622 -0.027353682 4 6 0.000002998 -0.002681622 -0.003771722 5 1 -0.002153255 -0.000973745 0.003657188 6 1 -0.002152216 0.000973460 0.003656790 7 6 -0.042370391 -0.014247519 0.034342433 8 1 0.001245557 0.002938634 -0.000359292 9 6 -0.042353902 0.014236355 0.034333781 10 1 0.001245006 -0.002938406 -0.000359872 11 1 0.001113546 -0.000687864 -0.000647604 12 1 0.001114331 0.000688189 -0.000648068 13 6 0.000284681 -0.000158520 -0.000954361 14 1 -0.000651467 -0.000134029 0.001820769 15 1 -0.001401472 0.000570165 -0.002166708 16 6 0.000288505 0.000159857 -0.000957360 17 1 -0.000650925 0.000134158 0.001819933 18 1 -0.001400569 -0.000569939 -0.002166938 19 8 -0.004362410 0.001907868 -0.002813198 20 8 -0.004366597 -0.001909009 -0.002813325 21 6 -0.005944012 0.000000257 -0.002914101 22 1 -0.000115472 0.000000073 -0.000166507 23 1 -0.000512975 0.000000139 -0.000409298 ------------------------------------------------------------------- Cartesian Forces: Max 0.051578116 RMS 0.014134598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013463 at pt 47 Maximum DWI gradient std dev = 0.004241654 at pt 29 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.31928 # 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 -2.056722 -0.672389 -0.704458 2 6 0 -0.945157 -1.315660 0.044585 3 6 0 -0.944918 1.315675 0.044827 4 6 0 -2.056626 0.672716 -0.704308 5 1 0 -2.724134 -1.282356 -1.298985 6 1 0 -2.723968 1.282912 -1.298676 7 6 0 0.471188 -0.764726 -0.872868 8 1 0 0.460823 -1.318238 -1.815335 9 6 0 0.471219 0.764910 -0.872681 10 1 0 0.460941 1.318607 -1.815053 11 1 0 -0.940798 2.413387 0.014973 12 1 0 -0.941094 -2.413354 0.014441 13 6 0 -0.725636 0.770673 1.457887 14 1 0 0.255125 1.152930 1.811371 15 1 0 -1.475667 1.157553 2.168494 16 6 0 -0.725827 -0.770987 1.457751 17 1 0 0.254821 -1.153546 1.811223 18 1 0 -1.476002 -1.157806 2.168240 19 8 0 1.673081 -1.160967 -0.185535 20 8 0 1.673198 1.160910 -0.185306 21 6 0 2.328034 -0.000113 0.371175 22 1 0 2.196227 -0.000222 1.461911 23 1 0 3.369603 -0.000131 0.020299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486755 0.000000 3 C 2.397902 2.631335 0.000000 4 C 1.345105 2.397883 1.486773 0.000000 5 H 1.082110 2.229585 3.423624 2.149771 0.000000 6 H 2.149771 3.423609 2.229595 1.082108 2.565268 7 C 2.535195 1.775184 2.678729 2.912816 3.264904 8 H 2.826517 2.331542 3.517642 3.396443 3.226741 9 C 2.912836 2.678856 1.774995 2.535123 3.818810 10 H 3.396485 3.517772 2.331437 2.826494 4.144398 11 H 3.359297 3.729167 1.098126 2.189148 4.308745 12 H 2.189155 1.098116 3.729155 3.359292 2.486660 13 C 2.920608 2.529505 1.530311 2.540909 3.976087 14 H 3.873735 3.264375 2.141791 3.450136 4.947820 15 H 3.455454 3.302910 2.194688 2.970786 4.419868 16 C 2.540896 1.530298 2.529528 2.920583 3.443011 17 H 3.450129 2.141784 3.264442 3.873747 4.308615 18 H 2.970733 2.194681 3.302884 3.455354 3.687139 19 O 3.797291 2.632879 3.611196 4.188345 4.537621 20 O 4.188413 3.611375 2.632764 3.797273 5.152315 21 C 4.564540 3.542753 3.542600 4.564494 5.473388 22 H 4.820014 3.688832 3.688699 4.819970 5.785877 23 H 5.515633 4.510915 4.510769 5.515590 6.365394 6 7 8 9 10 6 H 0.000000 7 C 3.818790 0.000000 8 H 4.144371 1.093036 0.000000 9 C 3.264816 1.529636 2.286528 0.000000 10 H 3.226695 2.286502 2.636845 1.093047 0.000000 11 H 2.486632 3.589202 4.386296 2.345037 2.551942 12 H 4.308747 2.345172 2.552005 3.589286 4.386375 13 C 3.443016 3.036817 4.060199 2.619932 3.524249 14 H 4.308629 3.305938 4.393402 2.720550 3.636036 15 H 3.687172 4.090878 5.074488 3.632255 4.432271 16 C 3.976049 2.620051 3.524303 3.036908 4.060304 17 H 4.947826 2.720724 3.636136 3.306152 4.393621 18 H 4.419732 3.632409 4.432370 4.090930 5.074543 19 O 5.152249 1.440132 2.037290 2.371844 3.205136 20 O 4.537571 2.371844 3.205155 1.440157 2.037280 21 C 5.473325 2.362235 3.163029 2.362244 3.163013 22 H 5.785810 3.001903 3.935624 3.001899 3.935609 23 H 6.365336 3.127805 3.683471 3.127831 3.683463 11 12 13 14 15 11 H 0.000000 12 H 4.826741 0.000000 13 C 2.197000 3.502569 0.000000 14 H 2.499206 4.168726 1.110389 0.000000 15 H 2.549678 4.204413 1.103260 1.767257 0.000000 16 C 3.502579 2.197010 1.541660 2.188326 2.187849 17 H 4.168817 2.499151 2.188324 2.306476 2.909194 18 H 4.204334 2.549780 2.187849 2.909237 2.315359 19 O 4.432671 2.905576 3.490833 3.369325 4.564164 20 O 2.905476 4.432808 2.933731 2.449023 3.931378 21 C 4.078864 4.078993 3.331660 2.775000 4.363334 22 H 4.214270 4.214399 3.021851 2.284679 3.914398 23 H 4.940107 4.940221 4.408150 3.773256 5.425091 16 17 18 19 20 16 C 0.000000 17 H 1.110389 0.000000 18 H 1.103262 1.767266 0.000000 19 O 2.933808 2.449195 3.931538 0.000000 20 O 3.491014 3.369663 4.564327 2.321876 0.000000 21 C 3.331810 2.775312 4.363529 1.444462 1.444457 22 H 3.022002 2.285002 3.914610 2.082087 2.082093 23 H 4.408291 3.773545 5.425288 2.065937 2.065933 21 22 23 21 C 0.000000 22 H 1.098671 0.000000 23 H 1.099082 1.858778 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9436356 1.1336744 1.0500689 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5614236633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.792170552330E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001036652 0.001968811 -0.002949908 2 6 0.048546700 0.013088327 -0.026155093 3 6 0.048527540 -0.013079212 -0.026147424 4 6 0.001039031 -0.001966452 -0.002951393 5 1 -0.001997866 -0.000935999 0.003709862 6 1 -0.001996938 0.000935649 0.003709397 7 6 -0.039438720 -0.012193503 0.032814144 8 1 0.000768860 0.002774258 -0.000081521 9 6 -0.039420036 0.012180927 0.032803497 10 1 0.000768436 -0.002774214 -0.000082296 11 1 0.001275962 -0.000672629 -0.000710413 12 1 0.001276829 0.000673076 -0.000710912 13 6 0.000520342 -0.000187723 -0.001624077 14 1 -0.000725401 -0.000078965 0.001848249 15 1 -0.001483774 0.000549104 -0.002342726 16 6 0.000524449 0.000189293 -0.001627436 17 1 -0.000724907 0.000079126 0.001847525 18 1 -0.001482948 -0.000548873 -0.002343148 19 8 -0.005061922 0.001837319 -0.002745190 20 8 -0.005065660 -0.001838633 -0.002745561 21 6 -0.006206966 0.000000129 -0.002920432 22 1 -0.000138270 0.000000085 -0.000171468 23 1 -0.000541393 0.000000103 -0.000423677 ------------------------------------------------------------------- Cartesian Forces: Max 0.048546700 RMS 0.013306799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013140 at pt 47 Maximum DWI gradient std dev = 0.003975028 at pt 39 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.57699 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056165 -0.671768 -0.705340 2 6 0 -0.928484 -1.311182 0.035564 3 6 0 -0.928253 1.311201 0.035809 4 6 0 -2.056068 0.672096 -0.705191 5 1 0 -2.732624 -1.286496 -1.283538 6 1 0 -2.732455 1.287052 -1.283230 7 6 0 0.457746 -0.768719 -0.861533 8 1 0 0.463205 -1.306914 -1.815355 9 6 0 0.457785 0.768898 -0.861350 10 1 0 0.463322 1.307283 -1.815076 11 1 0 -0.935095 2.410570 0.011846 12 1 0 -0.935386 -2.410536 0.011312 13 6 0 -0.725417 0.770596 1.457185 14 1 0 0.252028 1.152750 1.819294 15 1 0 -1.482266 1.159871 2.158404 16 6 0 -0.725605 -0.770910 1.457047 17 1 0 0.251726 -1.153366 1.819143 18 1 0 -1.482598 -1.160123 2.158148 19 8 0 1.671646 -1.160494 -0.186250 20 8 0 1.671762 1.160437 -0.186022 21 6 0 2.325791 -0.000113 0.370143 22 1 0 2.195584 -0.000222 1.461178 23 1 0 3.367237 -0.000130 0.018470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493136 0.000000 3 C 2.398678 2.622383 0.000000 4 C 1.343864 2.398658 1.493153 0.000000 5 H 1.081573 2.235075 3.427020 2.151348 0.000000 6 H 2.151348 3.427003 2.235082 1.081572 2.573548 7 C 2.520624 1.738011 2.655613 2.901664 3.259547 8 H 2.825380 2.315754 3.495353 3.390529 3.239841 9 C 2.901689 2.655735 1.737840 2.520558 3.818586 10 H 3.390571 3.495476 2.315658 2.825355 4.150216 11 H 3.357375 3.721834 1.099652 2.189296 4.310155 12 H 2.189303 1.099643 3.721824 3.357369 2.483982 13 C 2.920243 2.529040 1.534179 2.540907 3.971407 14 H 3.876906 3.262862 2.144525 3.454181 4.948297 15 H 3.447505 3.304426 2.198918 2.960971 4.403984 16 C 2.540893 1.534167 2.529065 2.920218 3.435806 17 H 3.454174 2.144518 3.262931 3.876918 4.307053 18 H 2.960918 2.198914 3.304400 3.447406 3.663842 19 O 3.795376 2.613921 3.594170 4.186113 4.540651 20 O 4.186180 3.594340 2.613812 3.795357 5.156611 21 C 4.561724 3.524365 3.524220 4.561677 5.475126 22 H 4.818936 3.675703 3.675576 4.818891 5.785776 23 H 5.512557 4.491366 4.491227 5.512514 6.368537 6 7 8 9 10 6 H 0.000000 7 C 3.818560 0.000000 8 H 4.150188 1.095199 0.000000 9 C 3.259462 1.537617 2.284546 0.000000 10 H 3.239792 2.284526 2.614198 1.095209 0.000000 11 H 2.483952 3.579200 4.371910 2.323289 2.551559 12 H 4.310156 2.323411 2.551617 3.579282 4.371985 13 C 3.435812 3.024205 4.054428 2.602993 3.522616 14 H 4.307068 3.304724 4.393771 2.715793 3.643786 15 H 3.663877 4.074693 5.065634 3.610481 4.426690 16 C 3.971369 2.603102 3.522667 3.024299 4.054531 17 H 4.948302 2.715957 3.643882 3.304936 4.393986 18 H 4.403849 3.610624 4.426784 4.074748 5.065689 19 O 5.156544 1.443277 2.033654 2.377346 3.194221 20 O 4.540597 2.377350 3.194238 1.443299 2.033645 21 C 5.475060 2.365876 3.154894 2.365883 3.154879 22 H 5.785707 3.000942 3.929917 3.000938 3.929903 23 H 6.368477 3.135326 3.674779 3.135347 3.674772 11 12 13 14 15 11 H 0.000000 12 H 4.821106 0.000000 13 C 2.196016 3.500605 0.000000 14 H 2.501648 4.168424 1.110209 0.000000 15 H 2.543886 4.202010 1.102753 1.767151 0.000000 16 C 3.500616 2.196026 1.541506 2.188026 2.189144 17 H 4.168514 2.501593 2.188025 2.306116 2.910823 18 H 4.201931 2.543988 2.189143 2.910865 2.319994 19 O 4.425703 2.897974 3.489398 3.374704 4.563842 20 O 2.897877 4.425834 2.932332 2.457030 3.929914 21 C 4.071014 4.071139 3.329492 2.780221 4.364028 22 H 4.208757 4.208883 3.020996 2.288012 3.918994 23 H 4.931692 4.931802 4.406102 3.778443 5.426103 16 17 18 19 20 16 C 0.000000 17 H 1.110208 0.000000 18 H 1.102754 1.767159 0.000000 19 O 2.932408 2.457199 3.930071 0.000000 20 O 3.489577 3.375037 4.564002 2.320931 0.000000 21 C 3.329640 2.780528 4.364219 1.443594 1.443589 22 H 3.021146 2.288332 3.919204 2.082009 2.082014 23 H 4.406241 3.778728 5.426297 2.064796 2.064793 21 22 23 21 C 0.000000 22 H 1.098777 0.000000 23 H 1.099220 1.858542 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9502551 1.1385753 1.0534279 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9419472416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000267 0.000000 0.000201 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) = -0.874019031307E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001964085 0.001415371 -0.002123700 2 6 0.044378002 0.011859622 -0.024104045 3 6 0.044355471 -0.011849007 -0.024093937 4 6 0.001965658 -0.001413130 -0.002125044 5 1 -0.001801706 -0.000872374 0.003700139 6 1 -0.001800939 0.000871956 0.003699601 7 6 -0.035426308 -0.010018581 0.030370220 8 1 0.000357508 0.002561934 0.000115694 9 6 -0.035406066 0.010004979 0.030357823 10 1 0.000357258 -0.002562114 0.000114742 11 1 0.001387573 -0.000616463 -0.000748163 12 1 0.001388519 0.000617028 -0.000748700 13 6 0.000666582 -0.000196564 -0.002219350 14 1 -0.000791566 -0.000020195 0.001828406 15 1 -0.001529576 0.000502005 -0.002458971 16 6 0.000671039 0.000198391 -0.002223161 17 1 -0.000791125 0.000020399 0.001827804 18 1 -0.001528831 -0.000501796 -0.002459614 19 8 -0.005660674 0.001711921 -0.002617904 20 8 -0.005663888 -0.001713506 -0.002618547 21 6 -0.006367943 -0.000000036 -0.002868958 22 1 -0.000161752 0.000000098 -0.000173261 23 1 -0.000561320 0.000000059 -0.000431075 ------------------------------------------------------------------- Cartesian Forces: Max 0.044378002 RMS 0.012144536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013536 at pt 47 Maximum DWI gradient std dev = 0.004341900 at pt 39 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.83470 # 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 -2.055196 -0.671280 -0.705981 2 6 0 -0.911874 -1.306804 0.026531 3 6 0 -0.911652 1.306827 0.026781 4 6 0 -2.055099 0.671609 -0.705832 5 1 0 -2.741120 -1.290794 -1.266672 6 1 0 -2.740947 1.291347 -1.266367 7 6 0 0.444636 -0.772274 -0.850127 8 1 0 0.464130 -1.295365 -1.814574 9 6 0 0.444683 0.772447 -0.849949 10 1 0 0.464246 1.295732 -1.814300 11 1 0 -0.928380 2.407742 0.008267 12 1 0 -0.928667 -2.407704 0.007730 13 6 0 -0.725135 0.770510 1.456187 14 1 0 0.248342 1.152839 1.827907 15 1 0 -1.489766 1.162182 2.146866 16 6 0 -0.725321 -0.770823 1.456047 17 1 0 0.248042 -1.153454 1.827753 18 1 0 -1.490095 -1.162433 2.146607 19 8 0 1.669898 -1.160019 -0.186995 20 8 0 1.670013 1.159960 -0.186767 21 6 0 2.323265 -0.000114 0.369033 22 1 0 2.194756 -0.000221 1.460363 23 1 0 3.364538 -0.000130 0.016422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499216 0.000000 3 C 2.399487 2.613630 0.000000 4 C 1.342889 2.399466 1.499231 0.000000 5 H 1.081048 2.240262 3.430395 2.153182 0.000000 6 H 2.153182 3.430376 2.240266 1.081047 2.582141 7 C 2.506020 1.701285 2.632706 2.890379 3.254445 8 H 2.822316 2.298518 3.471998 3.383018 3.251745 9 C 2.890410 2.632821 1.701135 2.505962 3.818372 10 H 3.383060 3.472111 2.298434 2.822291 4.155043 11 H 3.355628 3.714627 1.101198 2.189427 4.311689 12 H 2.189434 1.101189 3.714619 3.355621 2.481245 13 C 2.919382 2.528640 1.538059 2.540258 3.965745 14 H 3.879985 3.262039 2.147872 3.457927 4.948197 15 H 3.438027 3.305401 2.202249 2.949263 4.385798 16 C 2.540244 1.538049 2.528666 2.919357 3.427392 17 H 3.457919 2.147865 3.262112 3.879996 4.304582 18 H 2.949208 2.202250 3.305375 3.437928 3.637584 19 O 3.792695 2.594742 3.577069 4.183259 4.543114 20 O 4.183325 3.577228 2.594642 3.792674 5.160474 21 C 4.558184 3.505833 3.505698 4.558137 5.476256 22 H 4.817204 3.662537 3.662418 4.817159 5.784909 23 H 5.508704 4.471599 4.471470 5.508661 6.371123 6 7 8 9 10 6 H 0.000000 7 C 3.818341 0.000000 8 H 4.155013 1.097344 0.000000 9 C 3.254366 1.544721 2.281826 0.000000 10 H 3.251693 2.281811 2.591097 1.097352 0.000000 11 H 2.481215 3.568545 4.356011 2.301309 2.549063 12 H 4.311690 2.301415 2.549112 3.568623 4.356081 13 C 3.427400 3.011250 4.047229 2.585873 3.519455 14 H 4.304598 3.304006 4.394080 2.711856 3.651397 15 H 3.637623 4.057832 5.054726 3.588160 4.418918 16 C 3.965707 2.585970 3.519503 3.011348 4.047332 17 H 4.948201 2.712008 3.651490 3.304217 4.394292 18 H 4.385665 3.588289 4.419006 4.057890 5.054780 19 O 5.160406 1.446153 2.030076 2.382244 3.183148 20 O 4.543057 2.382252 3.183164 1.446172 2.030067 21 C 5.476189 2.368930 3.146776 2.368932 3.146762 22 H 5.784840 2.999558 3.923987 2.999552 3.923974 23 H 6.371060 3.142123 3.666408 3.142138 3.666401 11 12 13 14 15 11 H 0.000000 12 H 4.815446 0.000000 13 C 2.195065 3.498642 0.000000 14 H 2.504106 4.168437 1.109959 0.000000 15 H 2.537751 4.199384 1.102319 1.767157 0.000000 16 C 3.498654 2.195074 1.541333 2.187871 2.190461 17 H 4.168527 2.504051 2.187869 2.306293 2.912728 18 H 4.199306 2.537852 2.190460 2.912769 2.324616 19 O 4.417928 2.889148 3.487573 3.380822 4.563222 20 O 2.889056 4.418054 2.930478 2.465787 3.928110 21 C 4.062156 4.062276 3.326936 2.786201 4.364725 22 H 4.202481 4.202605 3.019902 2.291978 3.924051 23 H 4.922099 4.922204 4.403661 3.784374 5.427156 16 17 18 19 20 16 C 0.000000 17 H 1.109959 0.000000 18 H 1.102320 1.767164 0.000000 19 O 2.930552 2.465953 3.928263 0.000000 20 O 3.487749 3.381150 4.563379 2.319979 0.000000 21 C 3.327081 2.786504 4.364913 1.442718 1.442714 22 H 3.020049 2.292295 3.924257 2.081920 2.081925 23 H 4.403798 3.784656 5.427347 2.063619 2.063616 21 22 23 21 C 0.000000 22 H 1.098869 0.000000 23 H 1.099356 1.858320 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9572668 1.1437907 1.0569537 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3548923728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.947751730614E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002748596 0.000981698 -0.001286361 2 6 0.039004964 0.010110762 -0.021183060 3 6 0.038980160 -0.010099111 -0.021171098 4 6 0.002749117 -0.000979548 -0.001287501 5 1 -0.001563996 -0.000776940 0.003617024 6 1 -0.001563443 0.000776450 0.003616414 7 6 -0.030295851 -0.007719021 0.026931337 8 1 0.000029943 0.002302005 0.000223882 9 6 -0.030275210 0.007705020 0.026917828 10 1 0.000029875 -0.002302422 0.000222790 11 1 0.001438456 -0.000515266 -0.000755014 12 1 0.001439463 0.000515925 -0.000755588 13 6 0.000697957 -0.000180303 -0.002698330 14 1 -0.000848235 0.000038379 0.001756637 15 1 -0.001530932 0.000426250 -0.002501045 16 6 0.000702817 0.000182413 -0.002702649 17 1 -0.000847848 -0.000038123 0.001756162 18 1 -0.001530270 -0.000426088 -0.002501928 19 8 -0.006103175 0.001522082 -0.002422470 20 8 -0.006105805 -0.001524037 -0.002423423 21 6 -0.006401569 -0.000000246 -0.002753176 22 1 -0.000185434 0.000000111 -0.000171079 23 1 -0.000569578 0.000000010 -0.000429354 ------------------------------------------------------------------- Cartesian Forces: Max 0.039004964 RMS 0.010628927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014393 at pt 47 Maximum DWI gradient std dev = 0.005497960 at pt 39 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.09240 # 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 -2.053732 -0.670901 -0.706319 2 6 0 -0.895336 -1.302645 0.017571 3 6 0 -0.895127 1.302674 0.017827 4 6 0 -2.053635 0.671231 -0.706171 5 1 0 -2.749757 -1.295301 -1.247871 6 1 0 -2.749581 1.295852 -1.247568 7 6 0 0.432016 -0.775337 -0.838713 8 1 0 0.463722 -1.283371 -1.813247 9 6 0 0.432072 0.775504 -0.838541 10 1 0 0.463838 1.283735 -1.812979 11 1 0 -0.920483 2.405021 0.004163 12 1 0 -0.920764 -2.404980 0.003623 13 6 0 -0.724821 0.770421 1.454835 14 1 0 0.243854 1.153271 1.837434 15 1 0 -1.498459 1.164417 2.133532 16 6 0 -0.725006 -0.770733 1.454694 17 1 0 0.243556 -1.153884 1.837278 18 1 0 -1.498785 -1.164668 2.133267 19 8 0 1.667752 -1.159547 -0.187776 20 8 0 1.667867 1.159488 -0.187548 21 6 0 2.320353 -0.000114 0.367818 22 1 0 2.193661 -0.000221 1.459435 23 1 0 3.361384 -0.000130 0.014077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504991 0.000000 3 C 2.400365 2.605319 0.000000 4 C 1.342132 2.400343 1.505003 0.000000 5 H 1.080557 2.245055 3.433820 2.155290 0.000000 6 H 2.155289 3.433800 2.245055 1.080557 2.591153 7 C 2.491461 1.665275 2.610190 2.878990 3.249839 8 H 2.817443 2.280199 3.447743 3.373896 3.262857 9 C 2.879026 2.610296 1.665152 2.491412 3.818353 10 H 3.373938 3.447845 2.280130 2.817420 4.159083 11 H 3.354152 3.707776 1.102724 2.189666 4.313492 12 H 2.189672 1.102717 3.707770 3.354144 2.478475 13 C 2.917876 2.528321 1.541846 2.538805 3.958812 14 H 3.882935 3.262081 2.151875 3.461321 4.947354 15 H 3.426584 3.305668 2.204389 2.935194 4.364613 16 C 2.538791 1.541838 2.528348 2.917851 3.417403 17 H 3.461313 2.151868 3.262158 3.882945 4.300937 18 H 2.935135 2.204395 3.305641 3.426484 3.607504 19 O 3.789077 2.575280 3.559937 4.179618 4.544955 20 O 4.179682 3.560082 2.575192 3.789055 5.163881 21 C 4.553718 3.487108 3.486984 4.553672 5.476676 22 H 4.814629 3.649272 3.649162 4.814585 5.783090 23 H 5.503852 4.451542 4.451426 5.503809 6.373070 6 7 8 9 10 6 H 0.000000 7 C 3.818317 0.000000 8 H 4.159050 1.099465 0.000000 9 C 3.249766 1.550840 2.278162 0.000000 10 H 3.262805 2.278154 2.567107 1.099471 0.000000 11 H 2.478445 3.557298 4.338576 2.279229 2.544726 12 H 4.313491 2.279316 2.544765 3.557371 4.338639 13 C 3.417413 2.997999 4.038695 2.568658 3.514970 14 H 4.300956 3.304041 4.394660 2.709054 3.659362 15 H 3.607550 4.040250 5.041715 3.565309 4.409059 16 C 3.958775 2.568742 3.515012 2.998100 4.038796 17 H 4.947357 2.709195 3.659450 3.304252 4.394870 18 H 4.364481 3.565422 4.409138 4.040312 5.041768 19 O 5.163814 1.448579 2.026617 2.386383 3.171802 20 O 4.544896 2.386397 3.171817 1.448594 2.026610 21 C 5.476608 2.371182 3.138610 2.371179 3.138597 22 H 5.783020 2.997613 3.917859 2.997606 3.917848 23 H 6.373006 3.147918 3.658178 3.147925 3.658171 11 12 13 14 15 11 H 0.000000 12 H 4.810002 0.000000 13 C 2.194231 3.496796 0.000000 14 H 2.506679 4.168974 1.109634 0.000000 15 H 2.531278 4.196527 1.101988 1.767330 0.000000 16 C 3.496808 2.194240 1.541154 2.187914 2.191771 17 H 4.169065 2.506625 2.187913 2.307155 2.914945 18 H 4.196450 2.531376 2.191770 2.914986 2.329085 19 O 4.409303 2.878915 3.485306 3.387933 4.562256 20 O 2.878830 4.409421 2.928097 2.475561 3.925947 21 C 4.052153 4.052266 3.323916 2.793191 4.365457 22 H 4.195343 4.195462 3.018518 2.296775 3.929700 23 H 4.911134 4.911232 4.400750 3.791300 5.428290 16 17 18 19 20 16 C 0.000000 17 H 1.109633 0.000000 18 H 1.101989 1.767336 0.000000 19 O 2.928169 2.475724 3.926095 0.000000 20 O 3.485477 3.388255 4.562408 2.319036 0.000000 21 C 3.324059 2.793490 4.365640 1.441825 1.441821 22 H 3.018664 2.297088 3.929904 2.081808 2.081812 23 H 4.400884 3.791577 5.428476 2.062372 2.062370 21 22 23 21 C 0.000000 22 H 1.098945 0.000000 23 H 1.099489 1.858127 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9646664 1.1493860 1.0606767 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8028384476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000379 0.000000 0.000240 Rot= 1.000000 0.000000 -0.000027 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) = -0.101115057263 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003337623 0.000637985 -0.000427580 2 6 0.032375767 0.007832261 -0.017390104 3 6 0.032350606 -0.007820378 -0.017377393 4 6 0.003336893 -0.000635907 -0.000428437 5 1 -0.001277598 -0.000636817 0.003442330 6 1 -0.001277318 0.000636257 0.003441662 7 6 -0.024035986 -0.005308083 0.022410301 8 1 -0.000199876 0.001986050 0.000239051 9 6 -0.024016811 0.005294665 0.022396816 10 1 -0.000199804 -0.001986706 0.000237918 11 1 0.001416248 -0.000363469 -0.000723642 12 1 0.001417280 0.000364175 -0.000724238 13 6 0.000579001 -0.000130707 -0.003009352 14 1 -0.000893925 0.000091842 0.001623492 15 1 -0.001474117 0.000316821 -0.002447880 16 6 0.000584272 0.000133113 -0.003014152 17 1 -0.000893589 -0.000091525 0.001623138 18 1 -0.001473531 -0.000316730 -0.002448999 19 8 -0.006310715 0.001251411 -0.002142948 20 8 -0.006312735 -0.001253832 -0.002144241 21 6 -0.006262827 -0.000000501 -0.002558070 22 1 -0.000208495 0.000000119 -0.000163189 23 1 -0.000560363 -0.000000044 -0.000414482 ------------------------------------------------------------------- Cartesian Forces: Max 0.032375767 RMS 0.008748880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015449 at pt 47 Maximum DWI gradient std dev = 0.008078265 at pt 59 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.35006 # 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 -2.051608 -0.670622 -0.706211 2 6 0 -0.878910 -1.298927 0.008815 3 6 0 -0.878714 1.298963 0.009078 4 6 0 -2.051512 0.670954 -0.706063 5 1 0 -2.758766 -1.300070 -1.226254 6 1 0 -2.758588 1.300617 -1.225956 7 6 0 0.420187 -0.777782 -0.827439 8 1 0 0.462104 -1.270578 -1.811708 9 6 0 0.420254 0.777942 -0.827275 10 1 0 0.462221 1.270937 -1.811447 11 1 0 -0.911070 2.402610 -0.000600 12 1 0 -0.911344 -2.402564 -0.001144 13 6 0 -0.724544 0.770342 1.453025 14 1 0 0.238163 1.154175 1.848300 15 1 0 -1.508895 1.166434 2.117795 16 6 0 -0.724726 -0.770653 1.452880 17 1 0 0.237867 -1.154785 1.848142 18 1 0 -1.509217 -1.166684 2.117521 19 8 0 1.665064 -1.159103 -0.188601 20 8 0 1.665178 1.159043 -0.188374 21 6 0 2.316880 -0.000114 0.366452 22 1 0 2.192137 -0.000220 1.458346 23 1 0 3.357562 -0.000131 0.011303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510381 0.000000 3 C 2.401371 2.597890 0.000000 4 C 1.341576 2.401349 1.510389 0.000000 5 H 1.080149 2.249279 3.437385 2.157717 0.000000 6 H 2.157716 3.437365 2.249275 1.080149 2.600687 7 C 2.477085 1.630511 2.588392 2.867553 3.246164 8 H 2.810840 2.261288 3.422805 3.363073 3.273779 9 C 2.867594 2.588486 1.630419 2.477047 3.818833 10 H 3.363114 3.422892 2.261240 2.810820 4.162606 11 H 3.353128 3.701689 1.104164 2.190187 4.315791 12 H 2.190193 1.104158 3.701685 3.353119 2.475754 13 C 2.915437 2.528131 1.545377 2.536213 3.950088 14 H 3.885673 3.263321 2.156644 3.464229 4.945481 15 H 3.412377 3.304949 2.204853 2.917894 4.339180 16 C 2.536197 1.545371 2.528159 2.915412 3.405197 17 H 3.464221 2.156639 3.263402 3.885684 4.295675 18 H 2.917829 2.204863 3.304918 3.412275 3.572114 19 O 3.784202 2.555450 3.542876 4.174902 4.546082 20 O 4.174964 3.543005 2.555377 3.784179 5.166789 21 C 4.547953 3.468125 3.468017 4.547908 5.476201 22 H 4.810833 3.635809 3.635709 4.810789 5.779977 23 H 5.497591 4.431092 4.430991 5.497549 6.374234 6 7 8 9 10 6 H 0.000000 7 C 3.818792 0.000000 8 H 4.162572 1.101540 0.000000 9 C 3.246101 1.555724 2.273168 0.000000 10 H 3.273728 2.273167 2.541515 1.101544 0.000000 11 H 2.475724 3.545533 4.319494 2.257291 2.538855 12 H 4.315788 2.257356 2.538877 3.545598 4.319548 13 C 3.405211 2.984562 4.028891 2.551546 3.509385 14 H 4.295697 3.305324 4.396047 2.708027 3.668458 15 H 3.572171 4.021907 5.026416 3.542030 4.397177 16 C 3.950053 2.551614 3.509420 2.984666 4.028991 17 H 4.945485 2.708155 3.668541 3.305534 4.396255 18 H 4.339048 3.542123 4.397243 4.021972 5.026466 19 O 5.166723 1.450254 2.023367 2.389477 3.159993 20 O 4.546023 2.389497 3.160009 1.450265 2.023361 21 C 5.476134 2.372254 3.130280 2.372245 3.130268 22 H 5.779908 2.994866 3.911531 2.994858 3.911521 23 H 6.374170 3.152206 3.649805 3.152204 3.649799 11 12 13 14 15 11 H 0.000000 12 H 4.805174 0.000000 13 C 2.193653 3.495258 0.000000 14 H 2.509533 4.170395 1.109223 0.000000 15 H 2.524504 4.193413 1.101823 1.767764 0.000000 16 C 3.495272 2.193661 1.540994 2.188257 2.193020 17 H 4.170487 2.509481 2.188257 2.308960 2.917525 18 H 4.193337 2.524598 2.193020 2.917568 2.333118 19 O 4.399729 2.866917 3.482517 3.396508 4.560877 20 O 2.866840 4.399837 2.925073 2.486853 3.923418 21 C 4.040727 4.040832 3.320317 2.801664 4.366302 22 H 4.187124 4.187238 3.016757 2.302760 3.936190 23 H 4.898421 4.898510 4.397247 3.799688 5.429603 16 17 18 19 20 16 C 0.000000 17 H 1.109222 0.000000 18 H 1.101824 1.767770 0.000000 19 O 2.925141 2.487013 3.923560 0.000000 20 O 3.482683 3.396825 4.561025 2.318146 0.000000 21 C 3.320455 2.801958 4.366480 1.440904 1.440900 22 H 3.016900 2.303070 3.936391 2.081647 2.081650 23 H 4.397377 3.799961 5.429783 2.061002 2.061000 21 22 23 21 C 0.000000 22 H 1.098997 0.000000 23 H 1.099613 1.857997 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9724397 1.1554758 1.0646460 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2898322332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000460 0.000000 0.000263 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) = -0.106199219005 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003639407 0.000362029 0.000464239 2 6 0.024538766 0.005074218 -0.012801779 3 6 0.024516157 -0.005063334 -0.012790066 4 6 0.003637340 -0.000360034 0.000463775 5 1 -0.000925652 -0.000428432 0.003146079 6 1 -0.000925709 0.000427826 0.003145376 7 6 -0.016760208 -0.002863116 0.016760331 8 1 -0.000319413 0.001590666 0.000156880 9 6 -0.016745158 0.002851680 0.016748640 10 1 -0.000319294 -0.001591505 0.000155872 11 1 0.001303033 -0.000155354 -0.000643839 12 1 0.001304015 0.000156013 -0.000644422 13 6 0.000256972 -0.000034078 -0.003077340 14 1 -0.000928114 0.000131989 0.001410410 15 1 -0.001333305 0.000165739 -0.002267222 16 6 0.000262577 0.000036770 -0.003082462 17 1 -0.000927824 -0.000131601 0.001410161 18 1 -0.001332766 -0.000165735 -0.002268521 19 8 -0.006157911 0.000874393 -0.001752560 20 8 -0.006159366 -0.000877364 -0.001754228 21 6 -0.005871620 -0.000000791 -0.002254462 22 1 -0.000228968 0.000000117 -0.000146128 23 1 -0.000522959 -0.000000096 -0.000378731 ------------------------------------------------------------------- Cartesian Forces: Max 0.024538766 RMS 0.006529831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000016256 at pt 71 Maximum DWI gradient std dev = 0.014183709 at pt 59 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25755 NET REACTION COORDINATE UP TO THIS POINT = 3.60762 # 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 -2.048483 -0.670468 -0.705280 2 6 0 -0.862747 -1.296133 0.000528 3 6 0 -0.862568 1.296176 0.000799 4 6 0 -2.048389 0.670800 -0.705132 5 1 0 -2.768561 -1.305086 -1.200266 6 1 0 -2.768384 1.305627 -1.199972 7 6 0 0.409822 -0.779349 -0.816757 8 1 0 0.459504 -1.256426 -1.810583 9 6 0 0.409898 0.779501 -0.816601 10 1 0 0.459622 1.256777 -1.810332 11 1 0 -0.899488 2.400917 -0.006261 12 1 0 -0.899753 -2.400865 -0.006810 13 6 0 -0.724494 0.770308 1.450555 14 1 0 0.230444 1.155798 1.861345 15 1 0 -1.522175 1.167879 2.098597 16 6 0 -0.724671 -0.770616 1.450407 17 1 0 0.230151 -1.156405 1.861184 18 1 0 -1.522492 -1.168129 2.098312 19 8 0 1.661573 -1.158759 -0.189463 20 8 0 1.661686 1.158697 -0.189237 21 6 0 2.312515 -0.000115 0.364872 22 1 0 2.189821 -0.000219 1.457012 23 1 0 3.352678 -0.000132 0.007884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515121 0.000000 3 C 2.402630 2.592309 0.000000 4 C 1.341268 2.402609 1.515126 0.000000 5 H 1.079937 2.252579 3.441211 2.160540 0.000000 6 H 2.160539 3.441193 2.252571 1.079937 2.610713 7 C 2.463239 1.598265 2.568108 2.856255 3.244317 8 H 2.802684 2.242776 3.397757 3.350484 3.285613 9 C 2.856298 2.568187 1.598207 2.463213 3.820380 10 H 3.350522 3.397826 2.242751 2.802668 4.166111 11 H 3.352942 3.697239 1.105380 2.191277 4.318974 12 H 2.191282 1.105376 3.697237 3.352931 2.473360 13 C 2.911427 2.528215 1.548352 2.531716 3.938568 14 H 3.887971 3.266446 2.162408 3.466281 4.942008 15 H 3.393854 3.302740 2.202793 2.895667 4.307148 16 C 2.531698 1.548348 2.528242 2.911402 3.389574 17 H 3.466273 2.162405 3.266530 3.887982 4.287990 18 H 2.895593 2.202804 3.302705 3.393748 3.528747 19 O 3.777435 2.535184 3.526215 4.168575 4.546341 20 O 4.168633 3.526324 2.535128 3.777413 5.169090 21 C 4.540143 3.448869 3.448778 4.540101 5.474480 22 H 4.804993 3.622003 3.621915 4.804951 5.774890 23 H 5.489125 4.410156 4.410075 5.489086 6.374331 6 7 8 9 10 6 H 0.000000 7 C 3.820336 0.000000 8 H 4.166079 1.103521 0.000000 9 C 3.244265 1.558850 2.266155 0.000000 10 H 3.285566 2.266160 2.513203 1.103524 0.000000 11 H 2.473333 3.533453 4.298673 2.236098 2.531977 12 H 4.318970 2.236138 2.531978 3.533508 4.298713 13 C 3.389593 2.971332 4.018024 2.535139 3.503165 14 H 4.288015 3.308957 4.399357 2.710202 3.680207 15 H 3.528819 4.002949 5.008591 3.518824 4.383508 16 C 3.938535 2.535189 3.503189 2.971437 4.018120 17 H 4.942013 2.710318 3.680282 3.309165 4.399561 18 H 4.307016 3.518894 4.383555 4.003013 5.008636 19 O 5.169027 1.450631 2.020529 2.390992 3.147494 20 O 4.546283 2.391018 3.147510 1.450637 2.020526 21 C 5.474416 2.371432 3.121629 2.371419 3.121618 22 H 5.774824 2.990897 3.905026 2.990887 3.905017 23 H 6.374270 3.153984 3.640818 3.153974 3.640811 11 12 13 14 15 11 H 0.000000 12 H 4.801783 0.000000 13 C 2.193587 3.494420 0.000000 14 H 2.512971 4.173392 1.108719 0.000000 15 H 2.517648 4.189998 1.101960 1.768646 0.000000 16 C 3.494434 2.193593 1.540924 2.189106 2.194066 17 H 4.173485 2.512921 2.189106 2.312202 2.920498 18 H 4.189923 2.517734 2.194066 2.920544 2.336008 19 O 4.389065 2.852470 3.479120 3.407509 4.559026 20 O 2.852404 4.389161 2.921236 2.500669 3.920618 21 C 4.027364 4.027458 3.315974 2.812576 4.367477 22 H 4.177374 4.177481 3.014463 2.310631 3.943983 23 H 4.883252 4.883329 4.392973 3.810490 5.431346 16 17 18 19 20 16 C 0.000000 17 H 1.108718 0.000000 18 H 1.101960 1.768651 0.000000 19 O 2.921299 2.500826 3.920749 0.000000 20 O 3.479279 3.407817 4.559166 2.317456 0.000000 21 C 3.316106 2.812863 4.367648 1.439954 1.439951 22 H 3.014601 2.310936 3.944179 2.081379 2.081381 23 H 4.393096 3.810756 5.431518 2.059417 2.059416 21 22 23 21 C 0.000000 22 H 1.099010 0.000000 23 H 1.099718 1.858011 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9804653 1.1622453 1.0689231 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8183736739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000583 0.000000 0.000293 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) = -0.109842183797 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003469161 0.000163428 0.001383023 2 6 0.015893668 0.002081471 -0.007746353 3 6 0.015877211 -0.002073198 -0.007737799 4 6 0.003465923 -0.000161584 0.001383050 5 1 -0.000469856 -0.000107772 0.002680001 6 1 -0.000470278 0.000107165 0.002679329 7 6 -0.008981453 -0.000646320 0.010119943 8 1 -0.000320873 0.001069429 -0.000011609 9 6 -0.008973483 0.000638592 0.010112250 10 1 -0.000320862 -0.001070318 -0.000012228 11 1 0.001070914 0.000114341 -0.000499993 12 1 0.001071713 -0.000113870 -0.000500492 13 6 -0.000344388 0.000130306 -0.002775742 14 1 -0.000955415 0.000141514 0.001078332 15 1 -0.001054727 -0.000037253 -0.001909784 16 6 -0.000338720 -0.000127402 -0.002780758 17 1 -0.000955141 -0.000141042 0.001078149 18 1 -0.001054183 0.000037177 -0.001911083 19 8 -0.005424513 0.000359328 -0.001209158 20 8 -0.005425557 -0.000362896 -0.001211192 21 6 -0.005082518 -0.000001054 -0.001789418 22 1 -0.000240972 0.000000091 -0.000112399 23 1 -0.000435651 -0.000000134 -0.000306068 ------------------------------------------------------------------- Cartesian Forces: Max 0.015893668 RMS 0.004115754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015520 at pt 71 Maximum DWI gradient std dev = 0.031553866 at pt 30 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25707 NET REACTION COORDINATE UP TO THIS POINT = 3.86469 # 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 -2.043709 -0.670493 -0.702496 2 6 0 -0.847462 -1.295453 -0.006588 3 6 0 -0.847300 1.295505 -0.006307 4 6 0 -2.043619 0.670828 -0.702348 5 1 0 -2.779196 -1.309633 -1.168250 6 1 0 -2.779025 1.310165 -1.167960 7 6 0 0.402572 -0.779592 -0.808284 8 1 0 0.456505 -1.240855 -1.811145 9 6 0 0.402654 0.779736 -0.808135 10 1 0 0.456622 1.241196 -1.810904 11 1 0 -0.884789 2.400974 -0.013042 12 1 0 -0.885042 -2.400916 -0.013597 13 6 0 -0.725306 0.770428 1.447141 14 1 0 0.219096 1.158533 1.877806 15 1 0 -1.540156 1.167722 2.074827 16 6 0 -0.725476 -0.770733 1.446987 17 1 0 0.218808 -1.159132 1.877642 18 1 0 -1.540466 -1.167974 2.074525 19 8 0 1.656897 -1.158759 -0.190259 20 8 0 1.657009 1.158693 -0.190035 21 6 0 2.306701 -0.000116 0.363063 22 1 0 2.185845 -0.000218 1.455360 23 1 0 3.346119 -0.000134 0.003714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518510 0.000000 3 C 2.404417 2.590959 0.000000 4 C 1.341321 2.404400 1.518511 0.000000 5 H 1.079985 2.254165 3.445153 2.163414 0.000000 6 H 2.163413 3.445137 2.254155 1.079985 2.619798 7 C 2.450996 1.572073 2.551739 2.845837 3.245638 8 H 2.793830 2.227047 3.374977 3.336852 3.299668 9 C 2.845876 2.551799 1.572047 2.450980 3.823521 10 H 3.336881 3.375023 2.227045 2.793818 4.170162 11 H 3.354453 3.696622 1.106125 2.193499 4.323412 12 H 2.193502 1.106123 3.696621 3.354443 2.472234 13 C 2.904372 2.529054 1.550193 2.523524 3.922421 14 H 3.888904 3.272695 2.169296 3.466256 4.935590 15 H 3.368401 3.298385 2.197156 2.865847 4.264980 16 C 2.523502 1.550191 2.529079 2.904348 3.368626 17 H 3.466247 2.169294 3.272781 3.888918 4.276463 18 H 2.865761 2.197165 3.298343 3.368290 3.474206 19 O 3.767661 2.514803 3.511161 4.159741 4.545124 20 O 4.159790 3.511248 2.514764 3.767642 5.170054 21 C 4.528895 3.429764 3.429693 4.528858 5.470476 22 H 4.795283 3.607752 3.607677 4.795245 5.766241 23 H 5.477076 4.389086 4.389025 5.477042 6.372423 6 7 8 9 10 6 H 0.000000 7 C 3.823481 0.000000 8 H 4.170137 1.105171 0.000000 9 C 3.245598 1.559327 2.256483 0.000000 10 H 3.299627 2.256491 2.482051 1.105171 0.000000 11 H 2.472212 3.522174 4.277284 2.217678 2.525227 12 H 4.323407 2.217695 2.525207 3.522214 4.277307 13 C 3.368654 2.960002 4.007289 2.521636 3.497632 14 H 4.276495 3.317389 4.407015 2.718724 3.697273 15 H 3.474299 3.984790 4.988855 3.498073 4.369373 16 C 3.922391 2.521669 3.497644 2.960102 4.007376 17 H 4.935598 2.718827 3.697341 3.317591 4.407211 18 H 4.264846 3.498117 4.369397 3.984848 4.988889 19 O 5.169999 1.448811 2.018651 2.390117 3.134794 20 O 4.545072 2.390145 3.134811 1.448814 2.018651 21 C 5.470418 2.367561 3.112851 2.367545 3.112842 22 H 5.766181 2.985226 3.898699 2.985215 3.898692 23 H 6.372369 3.151407 3.630836 3.151394 3.630831 11 12 13 14 15 11 H 0.000000 12 H 4.801890 0.000000 13 C 2.194596 3.495239 0.000000 14 H 2.517445 4.179258 1.108148 0.000000 15 H 2.511894 4.186391 1.102639 1.770274 0.000000 16 C 3.495252 2.194599 1.541161 2.190864 2.194424 17 H 4.179351 2.517399 2.190865 2.317665 2.923541 18 H 4.186316 2.511967 2.194424 2.923592 2.335696 19 O 4.377588 2.834716 3.475303 3.422573 4.556784 20 O 2.834665 4.377667 2.916594 2.518643 3.918105 21 C 4.011521 4.011600 3.310896 2.827544 4.369473 22 H 4.165419 4.165517 3.011439 2.321479 3.953594 23 H 4.864790 4.864852 4.387910 3.825311 5.434067 16 17 18 19 20 16 C 0.000000 17 H 1.108147 0.000000 18 H 1.102639 1.770278 0.000000 19 O 2.916648 2.518792 3.918221 0.000000 20 O 3.475451 3.422868 4.556913 2.317452 0.000000 21 C 3.311017 2.827820 4.369632 1.439050 1.439047 22 H 3.011570 2.321775 3.953785 2.080881 2.080881 23 H 4.388023 3.825567 5.434227 2.057549 2.057550 21 22 23 21 C 0.000000 22 H 1.098962 0.000000 23 H 1.099783 1.858363 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9879669 1.1698442 1.0734673 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3674098867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000758 0.000000 0.000321 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) = -0.112002716511 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002568332 0.000067093 0.002213988 2 6 0.007865292 -0.000296075 -0.003259902 3 6 0.007857031 0.000300561 -0.003255633 4 6 0.002564686 -0.000065600 0.002214536 5 1 0.000076205 0.000314275 0.001973805 6 1 0.000075564 -0.000314818 0.001973330 7 6 -0.002382886 0.000643092 0.003439240 8 1 -0.000202821 0.000368764 -0.000247920 9 6 -0.002382439 -0.000646133 0.003436730 10 1 -0.000203071 -0.000369388 -0.000247879 11 1 0.000696212 0.000399713 -0.000278321 12 1 0.000696638 -0.000399572 -0.000278623 13 6 -0.001225387 0.000365125 -0.001931781 14 1 -0.000988489 0.000081376 0.000573641 15 1 -0.000556390 -0.000268717 -0.001334970 16 6 -0.001220292 -0.000362225 -0.001935796 17 1 -0.000988134 -0.000080824 0.000573461 18 1 -0.000555787 0.000268594 -0.001335839 19 8 -0.003761455 -0.000261145 -0.000489405 20 8 -0.003762440 0.000257114 -0.000491663 21 6 -0.003674814 -0.000001100 -0.001092435 22 1 -0.000228686 0.000000022 -0.000050521 23 1 -0.000266872 -0.000000131 -0.000168044 ------------------------------------------------------------------- Cartesian Forces: Max 0.007865292 RMS 0.001997082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008310 at pt 76 Maximum DWI gradient std dev = 0.083008570 at pt 62 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25416 NET REACTION COORDINATE UP TO THIS POINT = 4.11885 # 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 -2.036886 -0.670573 -0.696028 2 6 0 -0.834343 -1.298675 -0.011160 3 6 0 -0.834196 1.298734 -0.010872 4 6 0 -2.036806 0.670911 -0.695878 5 1 0 -2.785936 -1.310222 -1.136408 6 1 0 -2.785781 1.310747 -1.136119 7 6 0 0.400621 -0.778666 -0.806289 8 1 0 0.454284 -1.229128 -1.814652 9 6 0 0.400698 0.778805 -0.806139 10 1 0 0.454389 1.229460 -1.814413 11 1 0 -0.867634 2.404559 -0.019830 12 1 0 -0.867876 -2.404494 -0.020391 13 6 0 -0.728759 0.770939 1.443289 14 1 0 0.203174 1.161988 1.896303 15 1 0 -1.562322 1.164155 2.050324 16 6 0 -0.728918 -0.771236 1.443127 17 1 0 0.202897 -1.162573 1.896133 18 1 0 -1.562616 -1.164409 2.050004 19 8 0 1.651234 -1.159580 -0.190674 20 8 0 1.651344 1.159507 -0.190455 21 6 0 2.299213 -0.000119 0.361613 22 1 0 2.178504 -0.000218 1.453860 23 1 0 3.338170 -0.000137 0.000790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519758 0.000000 3 C 2.407088 2.597409 0.000000 4 C 1.341484 2.407078 1.519759 0.000000 5 H 1.078963 2.252783 3.447140 2.163366 0.000000 6 H 2.163366 3.447133 2.252778 1.078965 2.620969 7 C 2.442393 1.558132 2.544219 2.838048 3.247411 8 H 2.787334 2.217652 3.362125 3.326760 3.311438 9 C 2.838069 2.544256 1.558120 2.442381 3.824624 10 H 3.326765 3.362145 2.217658 2.787320 4.172456 11 H 3.358695 3.703394 1.106367 2.197622 4.327382 12 H 2.197624 1.106366 3.703394 3.358690 2.474243 13 C 2.892374 2.531772 1.550571 2.509388 3.901032 14 H 3.885400 3.281725 2.175351 3.460935 4.923814 15 H 3.336748 3.293205 2.190162 2.830203 4.216046 16 C 2.509362 1.550567 2.531792 2.892352 3.343028 17 H 3.460924 2.175353 3.281808 3.885416 4.260426 18 H 2.830106 2.190161 3.293157 3.336633 3.416284 19 O 3.754562 2.495930 3.500428 4.148200 4.539337 20 O 4.148234 3.500493 2.495905 3.754548 5.165642 21 C 4.513300 3.412387 3.412333 4.513273 5.460695 22 H 4.779216 3.592982 3.592920 4.779187 5.750762 23 H 5.461344 4.369921 4.369878 5.461321 6.365079 6 7 8 9 10 6 H 0.000000 7 C 3.824603 0.000000 8 H 4.172456 1.105709 0.000000 9 C 3.247383 1.557471 2.247613 0.000000 10 H 3.311404 2.247616 2.458588 1.105708 0.000000 11 H 2.474230 3.515666 4.262926 2.206813 2.519748 12 H 4.327381 2.206816 2.519716 3.515690 4.262925 13 C 3.343064 2.955905 4.001754 2.517074 3.496098 14 H 4.260466 3.333035 4.421728 2.736611 3.719822 15 H 3.416397 3.973403 4.973183 3.487309 4.359769 16 C 3.901006 2.517098 3.496106 2.955986 4.001820 17 H 4.923826 2.736707 3.719886 3.333219 4.421903 18 H 4.215912 3.487335 4.359775 3.973441 4.973192 19 O 5.165605 1.445029 2.018620 2.387462 3.126736 20 O 4.539299 2.387483 3.126747 1.445033 2.018622 21 C 5.460654 2.361098 3.106502 2.361086 3.106498 22 H 5.750717 2.979114 3.894397 2.979105 3.894391 23 H 6.365042 3.144309 3.622575 3.144301 3.622577 11 12 13 14 15 11 H 0.000000 12 H 4.809054 0.000000 13 C 2.197435 3.499298 0.000000 14 H 2.522336 4.188157 1.107538 0.000000 15 H 2.511321 4.183942 1.103602 1.772203 0.000000 16 C 3.499308 2.197436 1.542175 2.193517 2.192941 17 H 4.188244 2.522298 2.193518 2.324562 2.924626 18 H 4.183867 2.511376 2.192941 2.924681 2.328564 19 O 4.367719 2.815088 3.472910 3.441225 4.555080 20 O 2.815052 4.367780 2.912902 2.540032 3.917749 21 C 3.994609 3.994672 3.306534 2.845900 4.372497 22 H 4.151345 4.151433 3.007819 2.334182 3.962992 23 H 4.844768 4.844813 4.383523 3.843397 5.437921 16 17 18 19 20 16 C 0.000000 17 H 1.107537 0.000000 18 H 1.103602 1.772206 0.000000 19 O 2.912943 2.540168 3.917843 0.000000 20 O 3.473040 3.441498 4.555193 2.319088 0.000000 21 C 3.306640 2.846154 4.372637 1.438489 1.438488 22 H 3.007937 2.334459 3.963169 2.080055 2.080055 23 H 4.383621 3.843634 5.438061 2.055900 2.055901 21 22 23 21 C 0.000000 22 H 1.098896 0.000000 23 H 1.099830 1.859096 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9919503 1.1775695 1.0777530 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8222389012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000830 0.000000 0.000277 Rot= 1.000000 0.000000 0.000079 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) = -0.113015194133 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001533835 -0.000108903 0.002479519 2 6 0.002778798 -0.000395863 -0.000991469 3 6 0.002774835 0.000397640 -0.000988948 4 6 0.001531191 0.000109902 0.002480357 5 1 0.000024033 0.000213929 0.001037482 6 1 0.000024041 -0.000214619 0.001037690 7 6 0.000252614 0.000314066 -0.000372755 8 1 0.000024794 -0.000275351 -0.000606941 9 6 0.000252104 -0.000314704 -0.000372536 10 1 0.000024531 0.000275666 -0.000607054 11 1 0.000281647 0.000417770 -0.000031674 12 1 0.000281606 -0.000417803 -0.000031670 13 6 -0.001640100 0.000482915 -0.000843037 14 1 -0.000968972 -0.000065691 0.000056966 15 1 0.000006417 -0.000295418 -0.000739297 16 6 -0.001636360 -0.000480392 -0.000845139 17 1 -0.000968342 0.000066204 0.000056726 18 1 0.000006941 0.000295237 -0.000739221 19 8 -0.001274065 -0.000560916 0.000119530 20 8 -0.001275374 0.000557137 0.000117485 21 6 -0.001789945 -0.000000689 -0.000255914 22 1 -0.000179143 -0.000000058 0.000022900 23 1 -0.000065086 -0.000000061 0.000017002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002778798 RMS 0.000905638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000016048 at pt 23 Maximum DWI gradient std dev = 0.186042500 at pt 33 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24450 NET REACTION COORDINATE UP TO THIS POINT = 4.36335 # 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 -2.031906 -0.671617 -0.687274 2 6 0 -0.826899 -1.302592 -0.013155 3 6 0 -0.826767 1.302658 -0.012859 4 6 0 -2.031835 0.671957 -0.687119 5 1 0 -2.798085 -1.310864 -1.103239 6 1 0 -2.797941 1.311380 -1.102948 7 6 0 0.404444 -0.777428 -0.812074 8 1 0 0.464295 -1.219794 -1.827709 9 6 0 0.404517 0.777563 -0.811924 10 1 0 0.464388 1.220128 -1.827464 11 1 0 -0.854762 2.408705 -0.023660 12 1 0 -0.854996 -2.408636 -0.024222 13 6 0 -0.735471 0.771481 1.440701 14 1 0 0.185471 1.163188 1.911811 15 1 0 -1.582114 1.161677 2.031165 16 6 0 -0.735614 -0.771768 1.440532 17 1 0 0.185217 -1.163750 1.911625 18 1 0 -1.582376 -1.161936 2.030839 19 8 0 1.648141 -1.160609 -0.190735 20 8 0 1.648250 1.160525 -0.190521 21 6 0 2.292861 -0.000123 0.362574 22 1 0 2.168171 -0.000218 1.454316 23 1 0 3.332716 -0.000139 0.004442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518093 0.000000 3 C 2.409348 2.605251 0.000000 4 C 1.343575 2.409345 1.518090 0.000000 5 H 1.081062 2.252538 3.450438 2.166074 0.000000 6 H 2.166073 3.450436 2.252531 1.081061 2.622245 7 C 2.441837 1.558934 2.545856 2.837567 3.259681 8 H 2.798590 2.228597 3.365009 3.333217 3.343093 9 C 2.837572 2.545872 1.558939 2.441832 3.834456 10 H 3.333199 3.365004 2.228606 2.798573 4.192154 11 H 3.363694 3.711417 1.106454 2.200449 4.333266 12 H 2.200452 1.106456 3.711419 3.363694 2.478906 13 C 2.879506 2.534529 1.550265 2.493608 3.881001 14 H 3.877952 3.287927 2.179090 3.451404 4.910506 15 H 3.309561 3.289714 2.183680 2.798418 4.173313 16 C 2.493584 1.550262 2.534541 2.879485 3.318913 17 H 3.451391 2.179090 3.287996 3.877964 4.243953 18 H 2.798326 2.183676 3.289662 3.309452 3.364903 19 O 3.745452 2.485461 3.496355 4.140884 4.541384 20 O 4.140900 3.496394 2.485453 3.745442 5.168241 21 C 4.500743 3.401544 3.401510 4.500727 5.457507 22 H 4.762124 3.580516 3.580467 4.762102 5.737820 23 H 5.450552 4.358795 4.358771 5.450540 6.366450 6 7 8 9 10 6 H 0.000000 7 C 3.834449 0.000000 8 H 4.192172 1.109407 0.000000 9 C 3.259662 1.554991 2.241613 0.000000 10 H 3.343059 2.241615 2.439922 1.109400 0.000000 11 H 2.478897 3.515486 4.261515 2.206302 2.531122 12 H 4.333267 2.206295 2.531094 3.515496 4.261500 13 C 3.318949 2.962013 4.010875 2.524664 3.510249 14 H 4.243993 3.351640 4.443012 2.759605 3.750095 15 H 3.365013 3.973732 4.974948 3.489613 4.368135 16 C 3.880978 2.524677 3.510257 2.962074 4.010916 17 H 4.910514 2.759681 3.750152 3.351791 4.443151 18 H 4.173189 3.489621 4.368135 3.973752 4.974934 19 O 5.168221 1.442107 2.021059 2.385160 3.122188 20 O 4.541354 2.385172 3.122188 1.442107 2.021054 21 C 5.457477 2.355869 3.102997 2.355861 3.102997 22 H 5.737783 2.975115 3.893873 2.975107 3.893867 23 H 6.366424 3.137779 3.615547 3.137774 3.615554 11 12 13 14 15 11 H 0.000000 12 H 4.817341 0.000000 13 C 2.199792 3.503346 0.000000 14 H 2.525756 4.193891 1.106125 0.000000 15 H 2.511260 4.183354 1.103496 1.771610 0.000000 16 C 3.503351 2.199794 1.543250 2.194210 2.191717 17 H 4.193962 2.525725 2.194209 2.326938 2.923244 18 H 4.183285 2.511298 2.191715 2.923296 2.323614 19 O 4.362618 2.801962 3.475078 3.458343 4.556797 20 O 2.801939 4.362660 2.914510 2.561158 3.920604 21 C 3.982356 3.982405 3.305832 2.862607 4.376003 22 H 4.138290 4.138368 3.004471 2.343911 3.968298 23 H 4.830972 4.831005 4.382737 3.859603 5.441781 16 17 18 19 20 16 C 0.000000 17 H 1.106122 0.000000 18 H 1.103495 1.771610 0.000000 19 O 2.914536 2.561264 3.920668 0.000000 20 O 3.475183 3.458574 4.556886 2.321134 0.000000 21 C 3.305917 2.862822 4.376115 1.438243 1.438243 22 H 3.004571 2.344151 3.968447 2.079214 2.079214 23 H 4.382816 3.859804 5.441892 2.054891 2.054891 21 22 23 21 C 0.000000 22 H 1.098839 0.000000 23 H 1.099799 1.859650 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9917778 1.1812446 1.0794063 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.9273064422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.000968 0.000000 0.000353 Rot= 1.000000 0.000000 0.000149 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) = -0.113376747245 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000896849 0.001568311 0.001788837 2 6 0.003038859 0.000847366 -0.002568654 3 6 0.003041965 -0.000848270 -0.002569361 4 6 -0.000897753 -0.001568535 0.001788873 5 1 0.001118918 0.000985247 0.000632408 6 1 0.001117880 -0.000985424 0.000632429 7 6 -0.001259959 -0.001530189 -0.000975844 8 1 -0.000708247 -0.000441002 0.001377249 9 6 -0.001264231 0.001531386 -0.000970157 10 1 -0.000708455 0.000441703 0.001374890 11 1 0.000151475 0.000140798 0.000013067 12 1 0.000151362 -0.000140256 0.000013242 13 6 -0.001236056 0.000217220 -0.000628123 14 1 -0.000470779 0.000030519 -0.000161523 15 1 0.000014146 -0.000186375 -0.000078489 16 6 -0.001232512 -0.000214831 -0.000629544 17 1 -0.000469488 -0.000030408 -0.000161257 18 1 0.000013572 0.000185751 -0.000077645 19 8 0.000416629 -0.000478876 0.000271292 20 8 0.000416456 0.000476466 0.000270492 21 6 -0.000316867 -0.000000442 0.000418307 22 1 -0.000123031 -0.000000059 0.000087666 23 1 0.000102964 -0.000000100 0.000151847 ------------------------------------------------------------------- Cartesian Forces: Max 0.003041965 RMS 0.001022370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000056759 at pt -1 Maximum DWI gradient std dev = 0.637304028 at pt 34 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24068 NET REACTION COORDINATE UP TO THIS POINT = 4.60403 # 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 -2.031218 -0.668097 -0.677089 2 6 0 -0.812964 -1.302426 -0.018476 3 6 0 -0.812807 1.302483 -0.018197 4 6 0 -2.031156 0.668434 -0.676930 5 1 0 -2.792805 -1.303346 -1.085576 6 1 0 -2.792710 1.303853 -1.085253 7 6 0 0.401788 -0.778601 -0.813566 8 1 0 0.441487 -1.235093 -1.807245 9 6 0 0.401828 0.778747 -0.813389 10 1 0 0.441579 1.235408 -1.807022 11 1 0 -0.829814 2.408726 -0.033587 12 1 0 -0.830058 -2.408659 -0.034132 13 6 0 -0.747189 0.772111 1.440013 14 1 0 0.156690 1.170934 1.937827 15 1 0 -1.619958 1.152762 2.006345 16 6 0 -0.747314 -0.772389 1.439840 17 1 0 0.156471 -1.171462 1.937607 18 1 0 -1.620167 -1.153028 2.006034 19 8 0 1.650127 -1.160415 -0.194923 20 8 0 1.650236 1.160328 -0.194708 21 6 0 2.287514 -0.000125 0.366048 22 1 0 2.144575 -0.000222 1.456171 23 1 0 3.331866 -0.000144 0.023002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523249 0.000000 3 C 2.408703 2.604909 0.000000 4 C 1.336531 2.408702 1.523260 0.000000 5 H 1.072575 2.249105 3.442388 2.152909 0.000000 6 H 2.152918 3.442397 2.249139 1.072590 2.607199 7 C 2.439335 1.543433 2.537472 2.834043 3.248811 8 H 2.777230 2.185835 3.348617 3.318884 3.314530 9 C 2.834016 2.537496 1.543363 2.439304 3.822940 10 H 3.318856 3.348638 2.185836 2.777227 4.174565 11 H 3.365162 3.711222 1.106481 2.210369 4.328914 12 H 2.210370 1.106476 3.711216 3.365164 2.485886 13 C 2.864446 2.536774 1.553054 2.478058 3.856251 14 H 3.873856 3.299221 2.187066 3.446176 4.895155 15 H 3.268866 3.283153 2.184647 2.757467 4.119225 16 C 2.478038 1.553040 2.536780 2.864426 3.292974 17 H 3.446156 2.187056 3.299253 3.873852 4.225548 18 H 2.757402 2.184613 3.283119 3.268781 3.309944 19 O 3.745286 2.473484 3.487570 4.138704 4.533579 20 O 4.138711 3.487631 2.473448 3.745283 5.157901 21 C 4.492857 3.384792 3.384734 4.492848 5.441988 22 H 4.736465 3.552092 3.552029 4.736450 5.704063 23 H 5.449675 4.344799 4.344749 5.449670 6.359157 6 7 8 9 10 6 H 0.000000 7 C 3.822989 0.000000 8 H 4.174631 1.094238 0.000000 9 C 3.248802 1.557348 2.246079 0.000000 10 H 3.314553 2.246057 2.470500 1.094269 0.000000 11 H 2.485902 3.504893 4.247292 2.186748 2.477537 12 H 4.328927 2.186790 2.477501 3.504902 4.247284 13 C 3.293004 2.967065 3.998312 2.529448 3.488703 14 H 4.225593 3.380965 4.460452 2.789820 3.756223 15 H 3.310008 3.971086 4.949230 3.489758 4.335728 16 C 3.856231 2.529488 3.488682 2.967084 3.998353 17 H 4.895154 2.789887 3.756221 3.381049 4.460555 18 H 4.119123 3.489791 4.335694 3.971066 4.949224 19 O 5.157917 1.444594 2.016425 2.387698 3.130402 20 O 4.533589 2.387688 3.130397 1.444608 2.016443 21 C 5.441994 2.356581 3.107437 2.356592 3.107450 22 H 5.704054 2.965617 3.882692 2.965614 3.882705 23 H 6.359171 3.145027 3.637196 3.145051 3.637215 11 12 13 14 15 11 H 0.000000 12 H 4.817386 0.000000 13 C 2.203823 3.506746 0.000000 14 H 2.528199 4.204257 1.106289 0.000000 15 H 2.522518 4.179858 1.107861 1.778062 0.000000 16 C 3.506749 2.203820 1.544499 2.200390 2.188297 17 H 4.204296 2.528171 2.200380 2.342396 2.926165 18 H 4.179809 2.522531 2.188294 2.926205 2.305790 19 O 4.349128 2.781238 3.486373 3.494877 4.570540 20 O 2.781206 4.349173 2.927571 2.603554 3.941937 21 C 3.959799 3.959853 3.310463 2.895216 4.391818 22 H 4.107238 4.107312 2.993168 2.356966 3.975397 23 H 4.808891 4.808931 4.386682 3.888408 5.457418 16 17 18 19 20 16 C 0.000000 17 H 1.106281 0.000000 18 H 1.107852 1.778051 0.000000 19 O 2.927582 2.603615 3.941965 0.000000 20 O 3.486457 3.495045 4.570603 2.320743 0.000000 21 C 3.310529 2.895371 4.391892 1.437784 1.437783 22 H 2.993247 2.357147 3.975499 2.077652 2.077654 23 H 4.386741 3.888551 5.457489 2.054742 2.054743 21 22 23 21 C 0.000000 22 H 1.099454 0.000000 23 H 1.099250 1.861083 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9955575 1.1836322 1.0804748 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1790412417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_exots_optimisedts_irc_attempt2.chk" B after Tr= -0.003188 0.000000 0.001550 Rot= 1.000000 0.000000 0.000528 0.000000 Ang= 0.06 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) = -0.113054762192 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003474601 -0.006574954 0.001926955 2 6 -0.005151059 0.000460812 0.004057466 3 6 -0.005181868 -0.000450410 0.004076847 4 6 0.003474482 0.006578123 0.001927550 5 1 -0.002229816 -0.002037524 -0.000687069 6 1 -0.002222284 0.002034122 -0.000683735 7 6 0.003698733 0.002836789 0.002549135 8 1 0.001812745 -0.001567843 -0.006769038 9 6 0.003733831 -0.002847725 0.002517894 10 1 0.001811138 0.001567300 -0.006755936 11 1 -0.001113698 0.000395005 0.000546390 12 1 -0.001113756 -0.000395443 0.000545931 13 6 -0.001574745 0.000680380 -0.000111261 14 1 -0.000958997 -0.000504737 -0.000848037 15 1 0.002004738 -0.000147651 -0.000677315 16 6 -0.001572176 -0.000676485 -0.000111261 17 1 -0.000955276 0.000503554 -0.000846477 18 1 0.002000924 0.000146463 -0.000672746 19 8 0.000218173 -0.000039722 -0.000604487 20 8 0.000215142 0.000039412 -0.000605637 21 6 -0.000780924 0.000000243 0.001125273 22 1 0.000192087 -0.000000047 0.000028655 23 1 0.000218004 0.000000336 0.000070903 ------------------------------------------------------------------- Cartesian Forces: Max 0.006769038 RMS 0.002433149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000129163 at pt 24 Maximum DWI gradient std dev = 2.473956130 at pt 13 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06730 NET REACTION COORDINATE UP TO THIS POINT = 4.67133 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000386 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 -0.10820 -4.67133 2 -0.10813 -4.60403 3 -0.10757 -4.36335 4 -0.10657 -4.11885 5 -0.10441 -3.86469 6 -0.10077 -3.60762 7 -0.09568 -3.35006 8 -0.08934 -3.09240 9 -0.08197 -2.83470 10 -0.07378 -2.57699 11 -0.06500 -2.31928 12 -0.05581 -2.06157 13 -0.04641 -1.80386 14 -0.03700 -1.54616 15 -0.02782 -1.28847 16 -0.01915 -1.03078 17 -0.01141 -0.77310 18 -0.00521 -0.51542 19 -0.00127 -0.25774 20 0.00000 0.00000 21 -0.00101 0.25760 22 -0.00345 0.51506 23 -0.00663 0.77268 24 -0.01012 1.03029 25 -0.01365 1.28793 26 -0.01711 1.54542 27 -0.02041 1.80219 28 -0.02351 2.05873 29 -0.02635 2.31452 30 -0.02903 2.57177 31 -0.03148 2.82907 32 -0.03373 3.08636 33 -0.03577 3.34361 34 -0.03762 3.60094 35 -0.03930 3.85831 36 -0.04080 4.11577 37 -0.04216 4.37330 38 -0.04338 4.63086 39 -0.04446 4.88844 40 -0.04544 5.14596 41 -0.04630 5.40337 42 -0.04708 5.66033 43 -0.04776 5.91641 44 -0.04838 6.17134 45 -0.04890 6.42530 46 -0.04936 6.67898 47 -0.04977 6.93406 48 -0.05014 7.18950 49 -0.05047 7.44529 50 -0.05078 7.69975 51 -0.05105 7.95141 52 -0.05126 8.19857 53 -0.05143 8.44796 54 -0.05162 8.70149 55 -0.05178 8.95546 56 -0.05192 9.21084 57 -0.05206 9.46731 58 -0.05219 9.72231 59 -0.05230 9.97437 60 -0.05236 10.08515 -------------------------------------------------------------------------- Total number of points: 59 Total number of gradient calculations: 60 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.031218 -0.668097 -0.677089 2 6 0 -0.812964 -1.302426 -0.018476 3 6 0 -0.812807 1.302483 -0.018197 4 6 0 -2.031156 0.668434 -0.676930 5 1 0 -2.792805 -1.303346 -1.085576 6 1 0 -2.792710 1.303853 -1.085253 7 6 0 0.401788 -0.778601 -0.813566 8 1 0 0.441487 -1.235093 -1.807245 9 6 0 0.401828 0.778747 -0.813389 10 1 0 0.441579 1.235408 -1.807022 11 1 0 -0.829814 2.408726 -0.033587 12 1 0 -0.830058 -2.408659 -0.034132 13 6 0 -0.747189 0.772111 1.440013 14 1 0 0.156690 1.170934 1.937827 15 1 0 -1.619958 1.152762 2.006345 16 6 0 -0.747314 -0.772389 1.439840 17 1 0 0.156471 -1.171462 1.937607 18 1 0 -1.620167 -1.153028 2.006034 19 8 0 1.650127 -1.160415 -0.194923 20 8 0 1.650236 1.160328 -0.194708 21 6 0 2.287514 -0.000125 0.366048 22 1 0 2.144575 -0.000222 1.456171 23 1 0 3.331866 -0.000144 0.023002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523249 0.000000 3 C 2.408703 2.604909 0.000000 4 C 1.336531 2.408702 1.523260 0.000000 5 H 1.072575 2.249105 3.442388 2.152909 0.000000 6 H 2.152918 3.442397 2.249139 1.072590 2.607199 7 C 2.439335 1.543433 2.537472 2.834043 3.248811 8 H 2.777230 2.185835 3.348617 3.318884 3.314530 9 C 2.834016 2.537496 1.543363 2.439304 3.822940 10 H 3.318856 3.348638 2.185836 2.777227 4.174565 11 H 3.365162 3.711222 1.106481 2.210369 4.328914 12 H 2.210370 1.106476 3.711216 3.365164 2.485886 13 C 2.864446 2.536774 1.553054 2.478058 3.856251 14 H 3.873856 3.299221 2.187066 3.446176 4.895155 15 H 3.268866 3.283153 2.184647 2.757467 4.119225 16 C 2.478038 1.553040 2.536780 2.864426 3.292974 17 H 3.446156 2.187056 3.299253 3.873852 4.225548 18 H 2.757402 2.184613 3.283119 3.268781 3.309944 19 O 3.745286 2.473484 3.487570 4.138704 4.533579 20 O 4.138711 3.487631 2.473448 3.745283 5.157901 21 C 4.492857 3.384792 3.384734 4.492848 5.441988 22 H 4.736465 3.552092 3.552029 4.736450 5.704063 23 H 5.449675 4.344799 4.344749 5.449670 6.359157 6 7 8 9 10 6 H 0.000000 7 C 3.822989 0.000000 8 H 4.174631 1.094238 0.000000 9 C 3.248802 1.557348 2.246079 0.000000 10 H 3.314553 2.246057 2.470500 1.094269 0.000000 11 H 2.485902 3.504893 4.247292 2.186748 2.477537 12 H 4.328927 2.186790 2.477501 3.504902 4.247284 13 C 3.293004 2.967065 3.998312 2.529448 3.488703 14 H 4.225593 3.380965 4.460452 2.789820 3.756223 15 H 3.310008 3.971086 4.949230 3.489758 4.335728 16 C 3.856231 2.529488 3.488682 2.967084 3.998353 17 H 4.895154 2.789887 3.756221 3.381049 4.460555 18 H 4.119123 3.489791 4.335694 3.971066 4.949224 19 O 5.157917 1.444594 2.016425 2.387698 3.130402 20 O 4.533589 2.387688 3.130397 1.444608 2.016443 21 C 5.441994 2.356581 3.107437 2.356592 3.107450 22 H 5.704054 2.965617 3.882692 2.965614 3.882705 23 H 6.359171 3.145027 3.637196 3.145051 3.637215 11 12 13 14 15 11 H 0.000000 12 H 4.817386 0.000000 13 C 2.203823 3.506746 0.000000 14 H 2.528199 4.204257 1.106289 0.000000 15 H 2.522518 4.179858 1.107861 1.778062 0.000000 16 C 3.506749 2.203820 1.544499 2.200390 2.188297 17 H 4.204296 2.528171 2.200380 2.342396 2.926165 18 H 4.179809 2.522531 2.188294 2.926205 2.305790 19 O 4.349128 2.781238 3.486373 3.494877 4.570540 20 O 2.781206 4.349173 2.927571 2.603554 3.941937 21 C 3.959799 3.959853 3.310463 2.895216 4.391818 22 H 4.107238 4.107312 2.993168 2.356966 3.975397 23 H 4.808891 4.808931 4.386682 3.888408 5.457418 16 17 18 19 20 16 C 0.000000 17 H 1.106281 0.000000 18 H 1.107852 1.778051 0.000000 19 O 2.927582 2.603615 3.941965 0.000000 20 O 3.486457 3.495045 4.570603 2.320743 0.000000 21 C 3.310529 2.895371 4.391892 1.437784 1.437783 22 H 2.993247 2.357147 3.975499 2.077652 2.077654 23 H 4.386741 3.888551 5.457489 2.054742 2.054743 21 22 23 21 C 0.000000 22 H 1.099454 0.000000 23 H 1.099250 1.861083 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9955575 1.1836322 1.0804748 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16320 -1.10660 -1.04752 -0.97095 -0.96116 Alpha occ. eigenvalues -- -0.95218 -0.86008 -0.80891 -0.77421 -0.76096 Alpha occ. eigenvalues -- -0.66664 -0.64810 -0.63692 -0.61522 -0.56565 Alpha occ. eigenvalues -- -0.56547 -0.55869 -0.51933 -0.51785 -0.50229 Alpha occ. eigenvalues -- -0.49172 -0.48776 -0.47128 -0.47039 -0.43562 Alpha occ. eigenvalues -- -0.41455 -0.41338 -0.38241 -0.38080 -0.35658 Alpha virt. eigenvalues -- 0.02869 0.05941 0.07973 0.11107 0.12097 Alpha virt. eigenvalues -- 0.12553 0.13350 0.14012 0.14491 0.14674 Alpha virt. eigenvalues -- 0.15362 0.16570 0.17467 0.18693 0.19416 Alpha virt. eigenvalues -- 0.19651 0.20228 0.20440 0.20597 0.20981 Alpha virt. eigenvalues -- 0.22215 0.22234 0.22386 0.22497 0.23303 Alpha virt. eigenvalues -- 0.23386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.124507 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.124514 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.171833 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853827 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853825 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.894265 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.864773 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.894260 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.864768 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859453 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859457 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.255166 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858521 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866315 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.255173 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858520 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866314 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.488815 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.488821 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.767988 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.887593 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.869454 Mulliken charges: 1 1 C -0.171839 2 C -0.124507 3 C -0.124514 4 C -0.171833 5 H 0.146173 6 H 0.146175 7 C 0.105735 8 H 0.135227 9 C 0.105740 10 H 0.135232 11 H 0.140547 12 H 0.140543 13 C -0.255166 14 H 0.141479 15 H 0.133685 16 C -0.255173 17 H 0.141480 18 H 0.133686 19 O -0.488815 20 O -0.488821 21 C 0.232012 22 H 0.112407 23 H 0.130546 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025666 2 C 0.016036 3 C 0.016033 4 C -0.025658 7 C 0.240962 9 C 0.240972 13 C 0.019998 16 C 0.019993 19 O -0.488815 20 O -0.488821 21 C 0.474965 APT charges: 1 1 C -0.171839 2 C -0.124507 3 C -0.124514 4 C -0.171833 5 H 0.146173 6 H 0.146175 7 C 0.105735 8 H 0.135227 9 C 0.105740 10 H 0.135232 11 H 0.140547 12 H 0.140543 13 C -0.255166 14 H 0.141479 15 H 0.133685 16 C -0.255173 17 H 0.141480 18 H 0.133686 19 O -0.488815 20 O -0.488821 21 C 0.232012 22 H 0.112407 23 H 0.130546 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025666 2 C 0.016036 3 C 0.016033 4 C -0.025658 7 C 0.240962 9 C 0.240972 13 C 0.019998 16 C 0.019993 19 O -0.488815 20 O -0.488821 21 C 0.474965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5871 Y= 0.0001 Z= 0.3223 Tot= 1.6195 N-N= 3.891790412417D+02 E-N=-7.018569333849D+02 KE=-3.771445304404D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.853 0.000 61.542 7.809 0.002 38.204 This type of calculation cannot be archived. MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 2 minutes 35.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 13:08:30 2018.