Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9456. 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 11-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Exercise 2\Exo\TS_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.36112 -0.00038 0.35933 C -0.62829 -0.70018 -0.99661 C -0.62826 0.70067 -0.99606 H -2.21766 -0.00089 1.44748 H -0.36772 -1.4162 -1.75265 H -0.36854 1.41696 -1.75221 H -3.40321 -0.00034 0.01283 O -1.69743 1.16489 -0.19832 O -1.69724 -1.16515 -0.19925 C 2.02355 -0.703 -0.7025 C 2.02323 0.70334 -0.70257 C 1.09363 1.35478 0.10086 C 0.70306 0.77045 1.43444 C 0.70331 -0.77052 1.43447 C 1.09448 -1.35482 0.1011 H 2.61824 -1.24797 -1.42868 H 2.61776 1.24855 -1.42869 H 0.93411 2.42863 0.00803 H 1.42196 1.14231 2.19423 H 1.42216 -1.1421 2.19447 H 0.93498 -2.42862 0.00806 H -0.28797 -1.16055 1.74142 H -0.28827 1.16021 1.74156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361117 -0.000380 0.359333 2 6 0 -0.628294 -0.700176 -0.996607 3 6 0 -0.628256 0.700665 -0.996058 4 1 0 -2.217655 -0.000885 1.447479 5 1 0 -0.367720 -1.416200 -1.752645 6 1 0 -0.368544 1.416963 -1.752213 7 1 0 -3.403205 -0.000339 0.012834 8 8 0 -1.697425 1.164891 -0.198320 9 8 0 -1.697244 -1.165149 -0.199253 10 6 0 2.023549 -0.703001 -0.702496 11 6 0 2.023230 0.703343 -0.702572 12 6 0 1.093625 1.354784 0.100855 13 6 0 0.703058 0.770450 1.434437 14 6 0 0.703313 -0.770523 1.434468 15 6 0 1.094476 -1.354819 0.101095 16 1 0 2.618238 -1.247970 -1.428684 17 1 0 2.617759 1.248552 -1.428686 18 1 0 0.934105 2.428633 0.008030 19 1 0 1.421959 1.142306 2.194233 20 1 0 1.422160 -1.142096 2.194471 21 1 0 0.934975 -2.428619 0.008063 22 1 0 -0.287965 -1.160550 1.741422 23 1 0 -0.288265 1.160212 1.741559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308888 0.000000 3 C 2.308973 1.400841 0.000000 4 H 1.097562 2.998105 2.998205 0.000000 5 H 3.230887 1.073398 2.263056 3.958051 0.000000 6 H 3.230764 2.262894 1.073454 3.958224 2.833163 7 H 1.098184 3.034613 3.034734 1.861111 3.786258 8 O 1.452350 2.293203 1.412450 2.082865 3.293338 9 O 1.452389 1.412313 2.293228 2.082802 2.060021 10 C 4.565792 2.668104 3.014718 4.806576 2.707330 11 C 4.565673 3.014449 2.667680 4.806637 3.363296 12 C 3.720016 2.896945 2.143820 3.823063 3.639965 13 C 3.337543 3.137708 2.772106 3.020876 4.010673 14 C 3.337629 2.772770 3.137663 3.020690 3.423697 15 C 3.720526 2.145098 2.897683 3.823101 2.361808 16 H 5.435758 3.320653 3.811045 5.763106 3.008188 17 H 5.435628 3.810655 3.320235 5.763215 4.014840 18 H 4.108772 3.638658 2.536738 4.231804 4.424643 19 H 4.357092 4.216603 3.817903 3.887328 5.032569 20 H 4.357113 3.818721 4.216568 3.886980 4.342641 21 H 4.109009 2.537851 3.639281 4.231417 2.412903 22 H 2.748477 2.797243 3.327719 2.270447 3.504315 23 H 2.748497 3.327795 2.796663 2.270941 4.342082 6 7 8 9 10 6 H 0.000000 7 H 3.785935 0.000000 8 O 2.060109 2.076543 0.000000 9 O 3.293088 2.076552 2.330040 0.000000 10 C 3.364262 5.518613 4.193908 3.783006 0.000000 11 C 2.707690 5.518439 3.782931 4.193628 1.406344 12 C 2.361285 4.697402 2.813454 3.772145 2.396792 13 C 3.423602 4.413215 2.929812 3.489547 2.912256 14 C 4.011098 4.413357 3.489322 2.930435 2.512807 15 C 3.641147 4.698036 3.772704 2.814229 1.390612 16 H 4.015894 6.316038 5.095159 4.487956 1.085355 17 H 3.008494 6.315831 4.487941 5.094773 2.165409 18 H 2.412224 4.971135 2.926529 4.458950 3.390998 19 H 4.342324 5.417227 3.931333 4.558788 3.486848 20 H 5.033063 5.417315 4.558448 3.932064 2.991135 21 H 4.425634 4.971556 4.459309 2.927100 2.160473 22 H 4.342298 3.746842 3.340187 2.398397 3.394876 23 H 3.504113 3.746761 2.397683 3.340550 3.845706 11 12 13 14 15 11 C 0.000000 12 C 1.390696 0.000000 13 C 2.512800 1.507458 0.000000 14 C 2.912285 2.539251 1.540973 0.000000 15 C 2.396768 2.709603 2.539247 1.507413 0.000000 16 H 2.165386 3.382050 3.992417 3.477432 2.161826 17 H 1.085338 2.161889 3.477375 3.992420 3.382035 18 H 2.160503 1.089594 2.199452 3.510355 3.787993 19 H 2.990935 2.129597 1.110129 2.180048 3.274768 20 H 3.487089 3.274992 2.180044 1.110141 2.129519 21 H 3.390942 3.787865 3.510323 2.199450 1.089560 22 H 3.845624 3.305625 2.192060 1.108591 2.153963 23 H 3.394925 2.153924 1.108585 2.192092 3.305825 16 17 18 19 20 16 H 0.000000 17 H 2.496522 0.000000 18 H 4.291604 2.508273 0.000000 19 H 4.502225 3.816644 2.583045 0.000000 20 H 3.816944 4.502435 4.215309 2.284402 0.000000 21 H 2.508296 4.291573 4.857252 4.215210 2.583190 22 H 4.301538 4.929157 4.168973 2.903795 1.769215 23 H 4.929254 4.301538 2.471478 1.769209 2.903671 21 22 23 21 H 0.000000 22 H 2.471460 0.000000 23 H 4.169057 2.320762 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8999763 1.0978454 1.0232435 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3668647837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.543298075689E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=5.88D-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=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.25D-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 -- -1.16990 -1.08390 -1.06195 -0.97187 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50340 -0.50087 Alpha occ. eigenvalues -- -0.49232 -0.48981 -0.47424 -0.46326 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07901 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15052 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23710 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.791315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993104 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993081 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.876224 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823236 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823272 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.871837 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425905 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425774 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.201218 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.201525 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080647 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258290 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.258216 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.080943 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857877 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857856 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870185 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.862201 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862201 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870163 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857479 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857449 Mulliken charges: 1 1 C 0.208685 2 C 0.006896 3 C 0.006919 4 H 0.123776 5 H 0.176764 6 H 0.176728 7 H 0.128163 8 O -0.425905 9 O -0.425774 10 C -0.201218 11 C -0.201525 12 C -0.080647 13 C -0.258290 14 C -0.258216 15 C -0.080943 16 H 0.142123 17 H 0.142144 18 H 0.129815 19 H 0.137799 20 H 0.137799 21 H 0.129837 22 H 0.142521 23 H 0.142551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460624 2 C 0.183660 3 C 0.183647 8 O -0.425905 9 O -0.425774 10 C -0.059095 11 C -0.059381 12 C 0.049168 13 C 0.022060 14 C 0.022103 15 C 0.048893 APT charges: 1 1 C 0.208685 2 C 0.006896 3 C 0.006919 4 H 0.123776 5 H 0.176764 6 H 0.176728 7 H 0.128163 8 O -0.425905 9 O -0.425774 10 C -0.201218 11 C -0.201525 12 C -0.080647 13 C -0.258290 14 C -0.258216 15 C -0.080943 16 H 0.142123 17 H 0.142144 18 H 0.129815 19 H 0.137799 20 H 0.137799 21 H 0.129837 22 H 0.142521 23 H 0.142551 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.460624 2 C 0.183660 3 C 0.183647 8 O -0.425905 9 O -0.425774 10 C -0.059095 11 C -0.059381 12 C 0.049168 13 C 0.022060 14 C 0.022103 15 C 0.048893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0673 Y= -0.0005 Z= 0.2351 Tot= 0.2446 N-N= 3.833668647837D+02 E-N=-6.904674244076D+02 KE=-3.754913470441D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.514 0.016 83.839 -10.164 -0.003 46.270 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000330 -0.000003381 -0.000002511 2 6 0.000010223 -0.000023805 0.000017467 3 6 -0.000002705 0.000025085 -0.000000369 4 1 -0.000005715 0.000005291 0.000005998 5 1 0.000007894 0.000001642 -0.000005939 6 1 -0.000000746 -0.000001365 0.000001932 7 1 -0.000000216 0.000000675 -0.000000161 8 8 0.000003798 -0.000001167 -0.000004888 9 8 -0.000009226 -0.000002723 0.000006393 10 6 0.000008639 0.000026406 -0.000023268 11 6 -0.000000085 -0.000016215 -0.000008789 12 6 0.000000862 0.000005795 0.000008607 13 6 0.000002765 -0.000002280 -0.000003743 14 6 0.000002369 0.000002778 0.000004961 15 6 -0.000027236 -0.000008789 0.000003929 16 1 0.000003489 -0.000000741 0.000002817 17 1 0.000002073 0.000000382 0.000001091 18 1 0.000001886 -0.000001097 0.000000899 19 1 -0.000001170 0.000002760 0.000000443 20 1 -0.000004576 -0.000001764 0.000003263 21 1 0.000005733 -0.000003927 0.000003415 22 1 0.000002856 -0.000001371 -0.000010663 23 1 -0.000001242 -0.000002188 -0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027236 RMS 0.000008457 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 -2.340553 -0.000378 0.378200 2 6 0 -0.595060 -0.707359 -0.967170 3 6 0 -0.595001 0.707851 -0.966611 4 1 0 -2.197767 -0.000887 1.466509 5 1 0 -0.364128 -1.409452 -1.747833 6 1 0 -0.364970 1.410198 -1.747403 7 1 0 -3.382677 -0.000338 0.031649 8 8 0 -1.677662 1.164545 -0.179466 9 8 0 -1.677480 -1.164801 -0.180403 10 6 0 2.045255 -0.697307 -0.685679 11 6 0 2.044937 0.697650 -0.685757 12 6 0 1.096526 1.351031 0.113825 13 6 0 0.723089 0.770571 1.454739 14 6 0 0.723343 -0.770643 1.454770 15 6 0 1.097401 -1.351074 0.114076 16 1 0 2.645672 -1.250627 -1.400913 17 1 0 2.645189 1.251216 -1.400910 18 1 0 0.953243 2.427753 0.026252 19 1 0 1.443743 1.143125 2.211513 20 1 0 1.443941 -1.142913 2.211758 21 1 0 0.954093 -2.427735 0.026272 22 1 0 -0.267715 -1.160046 1.764624 23 1 0 -0.268013 1.159708 1.764766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314430 0.000000 3 C 2.314532 1.415210 0.000000 4 H 1.097636 2.998428 2.998540 0.000000 5 H 3.226726 1.075034 2.268607 3.959581 0.000000 6 H 3.226583 2.268425 1.075100 3.959740 2.819649 7 H 1.098236 3.044393 3.044535 1.860870 3.776744 8 O 1.451710 2.301419 1.414327 2.082781 3.287948 9 O 1.451752 1.414174 2.301458 2.082718 2.059511 10 C 4.566493 2.655297 3.004055 4.808342 2.727718 11 C 4.566374 3.003802 2.654856 4.808403 3.372162 12 C 3.702662 2.875235 2.107673 3.809173 3.635869 13 C 3.337543 3.128488 2.757577 3.021040 4.023805 14 C 3.337629 2.758257 3.128428 3.020852 3.441996 15 C 3.703196 2.109000 2.875983 3.809227 2.367737 16 H 5.439742 3.314455 3.811327 5.765662 3.033887 17 H 5.439609 3.810953 3.314015 5.765768 4.031811 18 H 4.107162 3.634977 2.518115 4.231016 4.427978 19 H 4.357698 4.205358 3.800845 3.889009 5.045837 20 H 4.357718 3.801686 4.205311 3.888657 4.361022 21 H 4.107384 2.519225 3.635576 4.230614 2.433528 22 H 2.750210 2.788329 3.325026 2.271040 3.522620 23 H 2.750233 3.325112 2.787744 2.271538 4.352949 6 7 8 9 10 6 H 0.000000 7 H 3.776400 0.000000 8 O 2.059595 2.075716 0.000000 9 O 3.287672 2.075726 2.329345 0.000000 10 C 3.373132 5.519309 4.193191 3.785843 0.000000 11 C 2.728089 5.519136 3.785772 4.192910 1.394957 12 C 2.367201 4.679338 2.795875 3.756472 2.394782 13 C 3.441905 4.413253 2.930776 3.490284 2.912761 14 C 4.024227 4.413394 3.490058 2.931399 2.516813 15 C 3.637066 4.679998 3.757057 2.796673 1.401944 16 H 4.032866 6.321111 5.100608 4.492956 1.085459 17 H 3.034204 6.320901 4.492937 5.100220 2.160606 18 H 2.432891 4.969493 2.925693 4.457562 3.386050 19 H 4.360710 5.417901 3.931973 4.559585 3.484642 20 H 5.046334 5.417988 4.559245 3.932707 2.992538 21 H 4.428947 4.969896 4.457907 2.926243 2.166077 22 H 4.353153 3.748482 3.342328 2.402205 3.401168 23 H 3.522425 3.748404 2.401494 3.342696 3.847648 11 12 13 14 15 11 C 0.000000 12 C 1.402042 0.000000 13 C 2.516808 1.508125 0.000000 14 C 2.912790 2.537498 1.541213 0.000000 15 C 2.394749 2.702104 2.537491 1.508071 0.000000 16 H 2.160582 3.385691 3.992031 3.475723 2.168507 17 H 1.085441 2.168581 3.475661 3.992031 3.385667 18 H 2.166105 1.089739 2.199955 3.510449 3.782595 19 H 2.992333 2.136371 1.109435 2.180400 3.277228 20 H 3.484890 3.277465 2.180396 1.109449 2.136280 21 H 3.385993 3.782462 3.510418 2.199956 1.089700 22 H 3.847565 3.300272 2.192031 1.108982 2.150428 23 H 3.401220 2.150390 1.108975 2.192062 3.300478 16 17 18 19 20 16 H 0.000000 17 H 2.501844 0.000000 18 H 4.293204 2.506733 0.000000 19 H 4.497144 3.808511 2.581904 0.000000 20 H 3.808824 4.497357 4.215077 2.286038 0.000000 21 H 2.506765 4.293173 4.855488 4.214982 2.582066 22 H 4.303097 4.931511 4.169530 2.904030 1.769177 23 H 4.931611 4.303095 2.474235 1.769171 2.903902 21 22 23 21 H 0.000000 22 H 2.474211 0.000000 23 H 4.169610 2.319753 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9036792 1.1009883 1.0259198 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5241406397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.036852 0.000000 0.036635 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) = -0.670005176198E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=2.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000798777 -0.000002153 -0.000468327 2 6 0.011896012 -0.007618585 0.008282191 3 6 0.011897511 0.007622196 0.008271378 4 1 0.000006925 0.000005161 -0.000021753 5 1 -0.001235261 0.000757263 -0.000864461 6 1 -0.001244351 -0.000758340 -0.000855703 7 1 0.000077267 0.000000812 -0.000054660 8 8 0.000108793 -0.000431968 -0.000655905 9 8 0.000096197 0.000430085 -0.000647965 10 6 0.002455662 0.005265104 -0.002793549 11 6 0.002447573 -0.005253824 -0.002779730 12 6 -0.015047208 -0.002742063 -0.005187857 13 6 0.000562989 0.000122481 0.000743226 14 6 0.000562506 -0.000121439 0.000751819 15 6 -0.015057127 0.002732581 -0.005183731 16 1 0.000580508 -0.000176177 0.000666137 17 1 0.000578751 0.000176316 0.000664641 18 1 0.000070101 -0.000072079 -0.000028376 19 1 0.000127524 0.000052046 -0.000123727 20 1 0.000123911 -0.000050946 -0.000120426 21 1 0.000072443 0.000067107 -0.000026844 22 1 0.000062206 0.000038197 0.000211744 23 1 0.000058291 -0.000041779 0.000221877 ------------------------------------------------------------------- Cartesian Forces: Max 0.015057127 RMS 0.004086748 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 = 0.000015004 at pt 45 Maximum DWI gradient std dev = 0.024082098 at pt 32 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 0.25774 # 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 -2.339652 -0.000378 0.377662 2 6 0 -0.581724 -0.715586 -0.957654 3 6 0 -0.581672 0.716076 -0.957108 4 1 0 -2.197697 -0.000838 1.466164 5 1 0 -0.380245 -1.401531 -1.762058 6 1 0 -0.381153 1.402300 -1.761593 7 1 0 -3.381740 -0.000332 0.030879 8 8 0 -1.677633 1.164197 -0.180005 9 8 0 -1.677459 -1.164455 -0.180933 10 6 0 2.047928 -0.691470 -0.688721 11 6 0 2.047609 0.691821 -0.688790 12 6 0 1.079693 1.347875 0.107857 13 6 0 0.723763 0.770706 1.455611 14 6 0 0.724017 -0.770779 1.455644 15 6 0 1.080564 -1.347924 0.108104 16 1 0 2.653989 -1.253436 -1.392238 17 1 0 2.653481 1.254032 -1.392248 18 1 0 0.954459 2.427412 0.026079 19 1 0 1.445396 1.143845 2.210077 20 1 0 1.445553 -1.143630 2.210358 21 1 0 0.955331 -2.427408 0.026109 22 1 0 -0.267130 -1.159443 1.767566 23 1 0 -0.267421 1.159069 1.767792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.320539 0.000000 3 C 2.320649 1.431662 0.000000 4 H 1.097720 2.999521 2.999625 0.000000 5 H 3.221942 1.076188 2.274374 3.960617 0.000000 6 H 3.221744 2.274200 1.076247 3.960687 2.803832 7 H 1.098274 3.054320 3.054462 1.860646 3.766557 8 O 1.451032 2.310700 1.416274 2.082701 3.281626 9 O 1.451070 1.416126 2.310756 2.082686 2.058865 10 C 4.567892 2.643478 2.994664 4.811011 2.748138 11 C 4.567769 2.994407 2.643047 4.811052 3.380607 12 C 3.685445 2.855432 2.072066 3.795433 3.631424 13 C 3.337822 3.120450 2.743786 3.021642 4.036192 14 C 3.337909 2.744452 3.120406 3.021478 3.459892 15 C 3.685976 2.073377 2.856186 3.795518 2.373677 16 H 5.444185 3.308774 3.812849 5.768736 3.060274 17 H 5.444034 3.812456 3.308317 5.768808 4.048737 18 H 4.107182 3.634010 2.501005 4.231587 4.431668 19 H 4.358162 4.195380 3.784581 3.890479 5.058632 20 H 4.358163 3.785417 4.195354 3.890124 4.379514 21 H 4.107430 2.502132 3.634637 4.231262 2.456365 22 H 2.751475 2.778994 3.322704 2.271629 3.539724 23 H 2.751531 3.322826 2.778502 2.272076 4.362252 6 7 8 9 10 6 H 0.000000 7 H 3.766146 0.000000 8 O 2.058877 2.074748 0.000000 9 O 3.281330 2.074757 2.328652 0.000000 10 C 3.381621 5.520578 4.193101 3.789469 0.000000 11 C 2.748558 5.520401 3.789383 4.192829 1.383291 12 C 2.373158 4.661328 2.778390 3.741269 2.393939 13 C 3.459791 4.413561 2.932026 3.491275 2.913680 14 C 4.036619 4.413704 3.491046 2.932654 2.521375 15 C 3.632646 4.661987 3.741845 2.779190 1.414799 16 H 4.049870 6.326575 5.106604 4.498513 1.085381 17 H 3.060621 6.326343 4.498461 5.106213 2.155603 18 H 2.455705 4.969566 2.926789 4.457730 3.381425 19 H 4.379183 5.418421 3.932710 4.560417 3.483454 20 H 5.059152 5.418489 4.560065 3.933436 2.995324 21 H 4.432689 4.970000 4.458095 2.927371 2.172149 22 H 4.362396 3.749722 3.343928 2.405349 3.407614 23 H 3.539584 3.749675 2.404711 3.344324 3.849648 11 12 13 14 15 11 C 0.000000 12 C 1.414890 0.000000 13 C 2.521358 1.508725 0.000000 14 C 2.913708 2.536086 1.541485 0.000000 15 C 2.393904 2.695799 2.536075 1.508671 0.000000 16 H 2.155588 3.390503 3.991637 3.473929 2.176148 17 H 1.085365 2.176219 3.473862 3.991639 3.390472 18 H 2.172162 1.089849 2.200331 3.510725 3.778332 19 H 2.995065 2.143524 1.108695 2.180674 3.280290 20 H 3.483736 3.280543 2.180667 1.108704 2.143461 21 H 3.381382 3.778216 3.510703 2.200340 1.089813 22 H 3.849530 3.294725 2.191954 1.109382 2.146070 23 H 3.407708 2.146100 1.109382 2.191962 3.294941 16 17 18 19 20 16 H 0.000000 17 H 2.507468 0.000000 18 H 4.295191 2.505025 0.000000 19 H 4.492696 3.801100 2.580390 0.000000 20 H 3.801457 4.492956 4.214806 2.287475 0.000000 21 H 2.505067 4.295167 4.854821 4.214703 2.580571 22 H 4.304199 4.933484 4.170203 2.904083 1.769067 23 H 4.933619 4.304247 2.476943 1.769064 2.903889 21 22 23 21 H 0.000000 22 H 2.476856 0.000000 23 H 4.170300 2.318513 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9065769 1.1037606 1.0282018 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6435819761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= -0.000088 0.000000 -0.000108 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106428760965E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=7.90D-08 Max=9.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001704895 0.000002560 -0.001018451 2 6 0.023924468 -0.014296244 0.017010822 3 6 0.023934231 0.014294934 0.017009432 4 1 0.000017479 0.000001263 -0.000054570 5 1 -0.002386178 0.001393595 -0.001836654 6 1 -0.002387679 -0.001394620 -0.001834583 7 1 0.000152418 0.000000322 -0.000122312 8 8 0.000162661 -0.000856397 -0.001316165 9 8 0.000157800 0.000857363 -0.001313909 10 6 0.004410637 0.008989354 -0.005151789 11 6 0.004409990 -0.008983499 -0.005149458 12 6 -0.029932290 -0.005837611 -0.011171738 13 6 0.001105793 0.000214327 0.001508423 14 6 0.001103631 -0.000215128 0.001507688 15 6 -0.029913683 0.005828958 -0.011165342 16 1 0.001235285 -0.000414959 0.001373732 17 1 0.001233796 0.000416324 0.001373346 18 1 0.000153662 -0.000120358 -0.000047997 19 1 0.000276437 0.000129352 -0.000272040 20 1 0.000274517 -0.000129562 -0.000270179 21 1 0.000151829 0.000120773 -0.000049536 22 1 0.000104575 0.000107849 0.000494188 23 1 0.000105723 -0.000108596 0.000497090 ------------------------------------------------------------------- Cartesian Forces: Max 0.029932290 RMS 0.008112073 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 = 0.000015077 at pt 13 Maximum DWI gradient std dev = 0.011049449 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 0.51543 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338663 -0.000376 0.377074 2 6 0 -0.568222 -0.723514 -0.947924 3 6 0 -0.568165 0.724003 -0.947379 4 1 0 -2.197594 -0.000832 1.465787 5 1 0 -0.395721 -1.392733 -1.774950 6 1 0 -0.396635 1.393495 -1.774470 7 1 0 -3.380701 -0.000330 0.030005 8 8 0 -1.677558 1.163828 -0.180560 9 8 0 -1.677386 -1.164086 -0.181488 10 6 0 2.050359 -0.686571 -0.691576 11 6 0 2.050040 0.686925 -0.691644 12 6 0 1.062772 1.344566 0.101452 13 6 0 0.724379 0.770814 1.456432 14 6 0 0.724632 -0.770888 1.456465 15 6 0 1.063651 -1.344619 0.101702 16 1 0 2.662584 -1.256463 -1.382969 17 1 0 2.662065 1.257068 -1.382981 18 1 0 0.955399 2.426812 0.025783 19 1 0 1.447353 1.144796 2.208093 20 1 0 1.447500 -1.144583 2.208385 21 1 0 0.956255 -2.426805 0.025802 22 1 0 -0.266421 -1.158684 1.771006 23 1 0 -0.266705 1.158307 1.771246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.326587 0.000000 3 C 2.326707 1.447517 0.000000 4 H 1.097815 3.000521 3.000632 0.000000 5 H 3.216346 1.077767 2.279294 3.960619 0.000000 6 H 3.216130 2.279111 1.077833 3.960665 2.786229 7 H 1.098317 3.064210 3.064359 1.860433 3.755895 8 O 1.450306 2.319814 1.418524 2.082626 3.274323 9 O 1.450344 1.418370 2.319879 2.082617 2.057684 10 C 4.569069 2.631358 2.985267 4.813477 2.766889 11 C 4.568944 2.985014 2.630925 4.813513 3.388256 12 C 3.668050 2.835187 2.035952 3.781731 3.625037 13 C 3.337960 3.112035 2.729683 3.022160 4.046899 14 C 3.338045 2.730349 3.111991 3.021999 3.476194 15 C 3.668591 2.037277 2.835946 3.781826 2.377795 16 H 5.448667 3.303241 3.814409 5.771772 3.086332 17 H 5.448508 3.814018 3.302771 5.771835 4.065113 18 H 4.106761 3.632366 2.483516 4.231835 4.433632 19 H 4.358666 4.184922 3.767809 3.892188 5.069577 20 H 4.358662 3.768650 4.184897 3.891828 4.396134 21 H 4.106998 2.484627 3.632978 4.231509 2.477872 22 H 2.752982 2.770025 3.320418 2.272270 3.556022 23 H 2.753048 3.320550 2.769552 2.272717 4.370350 6 7 8 9 10 6 H 0.000000 7 H 3.755467 0.000000 8 O 2.057683 2.073716 0.000000 9 O 3.274010 2.073726 2.327915 0.000000 10 C 3.389264 5.521596 4.193146 3.792663 0.000000 11 C 2.767303 5.521416 3.792575 4.192875 1.373496 12 C 2.377256 4.643091 2.760725 3.725836 2.393687 13 C 3.476081 4.413733 2.933173 3.492148 2.914813 14 C 4.047312 4.413876 3.491918 2.933801 2.525617 15 C 3.626255 4.643761 3.726420 2.761535 1.426853 16 H 4.066247 6.332113 5.112771 4.504157 1.085182 17 H 3.086668 6.331872 4.504091 5.112378 2.151734 18 H 2.477227 4.969185 2.927484 4.457473 3.377380 19 H 4.395788 5.418993 3.933331 4.561253 3.482183 20 H 5.070090 5.419057 4.560900 3.934055 2.997163 21 H 4.434635 4.969606 4.457825 2.928053 2.177180 22 H 4.370466 3.751214 3.345741 2.408959 3.413894 23 H 3.555883 3.751177 2.408336 3.346148 3.851993 11 12 13 14 15 11 C 0.000000 12 C 1.426952 0.000000 13 C 2.525598 1.509858 0.000000 14 C 2.914841 2.534865 1.541702 0.000000 15 C 2.393644 2.689185 2.534849 1.509796 0.000000 16 H 2.151720 3.395329 3.991076 3.471862 2.183714 17 H 1.085166 2.183790 3.471792 3.991079 3.395290 18 H 2.177188 1.090189 2.200558 3.510753 3.773748 19 H 2.996890 2.150755 1.107947 2.181081 3.283488 20 H 3.482477 3.283755 2.181074 1.107957 2.150689 21 H 3.377338 3.773634 3.510732 2.200570 1.090148 22 H 3.851871 3.289441 2.191713 1.109733 2.142484 23 H 3.413991 2.142525 1.109733 2.191718 3.289660 16 17 18 19 20 16 H 0.000000 17 H 2.513532 0.000000 18 H 4.297160 2.503124 0.000000 19 H 4.487600 3.792617 2.578383 0.000000 20 H 3.792990 4.487874 4.214354 2.289380 0.000000 21 H 2.503177 4.297137 4.853617 4.214251 2.578581 22 H 4.305367 4.935537 4.170663 2.904151 1.768905 23 H 4.935678 4.305415 2.479775 1.768902 2.903944 21 22 23 21 H 0.000000 22 H 2.479678 0.000000 23 H 4.170760 2.316992 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9096665 1.1066639 1.0305112 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7793092581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= -0.000061 0.000000 -0.000071 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168463190770E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.10D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.14D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.08D-08 Max=5.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.95D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002563143 0.000002940 -0.001515039 2 6 0.033046771 -0.018554899 0.023847196 3 6 0.033056281 0.018550051 0.023844729 4 1 0.000022584 0.000000760 -0.000079258 5 1 -0.003059170 0.001982716 -0.002306838 6 1 -0.003058654 -0.001984289 -0.002303510 7 1 0.000223182 0.000000459 -0.000188667 8 8 0.000386041 -0.001219990 -0.001842009 9 8 0.000380587 0.001222946 -0.001841084 10 6 0.005339694 0.010203839 -0.006530049 11 6 0.005336498 -0.010196841 -0.006529013 12 6 -0.040983222 -0.008426948 -0.016350688 13 6 0.001360894 0.000225473 0.001893245 14 6 0.001358256 -0.000226099 0.001892921 15 6 -0.040961199 0.008418160 -0.016343161 16 1 0.001751361 -0.000624775 0.001983514 17 1 0.001749350 0.000626573 0.001983290 18 1 0.000139807 -0.000187648 -0.000088737 19 1 0.000443946 0.000225501 -0.000489619 20 1 0.000442155 -0.000225726 -0.000487729 21 1 0.000136348 0.000188055 -0.000091425 22 1 0.000162019 0.000170858 0.000769779 23 1 0.000163327 -0.000171115 0.000772152 ------------------------------------------------------------------- Cartesian Forces: Max 0.040983222 RMS 0.011085273 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 = 0.000017974 at pt 19 Maximum DWI gradient std dev = 0.006530218 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 0.77312 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337551 -0.000375 0.376423 2 6 0 -0.554503 -0.730942 -0.937902 3 6 0 -0.554444 0.731428 -0.937359 4 1 0 -2.197479 -0.000829 1.465378 5 1 0 -0.410071 -1.383136 -1.786145 6 1 0 -0.410978 1.383891 -1.785649 7 1 0 -3.379546 -0.000328 0.029024 8 8 0 -1.677396 1.163440 -0.181138 9 8 0 -1.677227 -1.163697 -0.182066 10 6 0 2.052421 -0.682669 -0.694165 11 6 0 2.052099 0.683026 -0.694234 12 6 0 1.045805 1.340995 0.094493 13 6 0 0.724899 0.770890 1.457158 14 6 0 0.725151 -0.770964 1.457191 15 6 0 1.046692 -1.341051 0.094746 16 1 0 2.671396 -1.259721 -1.373029 17 1 0 2.670867 1.260335 -1.373042 18 1 0 0.955775 2.425876 0.025242 19 1 0 1.449754 1.146031 2.205320 20 1 0 1.449893 -1.145819 2.205621 21 1 0 0.956614 -2.425867 0.025247 22 1 0 -0.265547 -1.157818 1.775030 23 1 0 -0.265825 1.157440 1.775281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.332474 0.000000 3 C 2.332601 1.462370 0.000000 4 H 1.097927 3.001364 3.001484 0.000000 5 H 3.209970 1.079692 2.283126 3.959546 0.000000 6 H 3.209740 2.282935 1.079762 3.959572 2.767027 7 H 1.098381 3.074022 3.074177 1.860214 3.744967 8 O 1.449532 2.328575 1.421100 2.082552 3.266069 9 O 1.449571 1.420940 2.328648 2.082546 2.055944 10 C 4.569851 2.618739 2.975660 4.815619 2.783332 11 C 4.569723 2.975409 2.618305 4.815651 3.394640 12 C 3.650459 2.814205 1.999271 3.768117 3.616250 13 C 3.337880 3.103012 2.715140 3.022568 4.055490 14 C 3.337965 2.715803 3.102968 3.022407 3.490374 15 C 3.651007 2.000605 2.814968 3.768219 2.379429 16 H 5.453080 3.297782 3.815825 5.774712 3.111484 17 H 5.452914 3.815435 3.297301 5.774769 4.080536 18 H 4.105609 3.629613 2.465465 4.231537 4.433422 19 H 4.359219 4.173718 3.750351 3.894241 5.078133 20 H 4.359213 3.751195 4.173696 3.893878 4.410213 21 H 4.105832 2.466556 3.630209 4.231204 2.497250 22 H 2.754810 2.761471 3.318097 2.273075 3.571222 23 H 2.754885 3.318235 2.761014 2.273525 4.377110 6 7 8 9 10 6 H 0.000000 7 H 3.744529 0.000000 8 O 2.055935 2.072640 0.000000 9 O 3.265741 2.072650 2.327136 0.000000 10 C 3.395635 5.522215 4.193191 3.795247 0.000000 11 C 2.783729 5.522033 3.795155 4.192919 1.365695 12 C 2.378863 4.624626 2.742868 3.710103 2.393840 13 C 3.490240 4.413708 2.934132 3.492834 2.916048 14 C 4.055884 4.413851 3.492603 2.934761 2.529382 15 C 3.617457 4.625305 3.710693 2.743686 1.437824 16 H 4.081662 6.337643 5.119014 4.509781 1.084885 17 H 3.111797 6.337394 4.509703 5.118620 2.149096 18 H 2.496612 4.968047 2.927445 4.456536 3.373904 19 H 4.409845 5.419644 3.933771 4.562068 3.480570 20 H 5.078632 5.419705 4.561714 3.934494 2.997717 21 H 4.434400 4.968454 4.456874 2.927997 2.181075 22 H 4.377199 3.753041 3.347858 2.413110 3.419893 23 H 3.571074 3.753013 2.412498 3.348274 3.854663 11 12 13 14 15 11 C 0.000000 12 C 1.437930 0.000000 13 C 2.529360 1.511573 0.000000 14 C 2.916077 2.533798 1.541854 0.000000 15 C 2.393787 2.682045 2.533774 1.511504 0.000000 16 H 2.149082 3.399983 3.990261 3.469423 2.191036 17 H 1.084869 2.191117 3.469348 3.990264 3.399934 18 H 2.181078 1.090811 2.200606 3.510478 3.768665 19 H 2.997433 2.157956 1.107200 2.181655 3.286725 20 H 3.480874 3.287003 2.181648 1.107210 2.157888 21 H 3.373864 3.768554 3.510459 2.200623 1.090766 22 H 3.854537 3.284496 2.191334 1.110028 2.139837 23 H 3.419992 2.139886 1.110026 2.191337 3.284715 16 17 18 19 20 16 H 0.000000 17 H 2.520056 0.000000 18 H 4.299086 2.501045 0.000000 19 H 4.481588 3.782705 2.575803 0.000000 20 H 3.783091 4.481873 4.213694 2.291850 0.000000 21 H 2.501109 4.299065 4.851743 4.213593 2.576020 22 H 4.306541 4.937647 4.170882 2.904330 1.768696 23 H 4.937791 4.306586 2.482715 1.768693 2.904115 21 22 23 21 H 0.000000 22 H 2.482613 0.000000 23 H 4.170979 2.315259 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9131377 1.1097833 1.0329187 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9411566275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= -0.000028 0.000000 -0.000029 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245836049153E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003339302 0.000002826 -0.001934544 2 6 0.039085978 -0.020283309 0.028655763 3 6 0.039087856 0.020272727 0.028648281 4 1 0.000030002 0.000000551 -0.000101135 5 1 -0.003256146 0.002448711 -0.002311967 6 1 -0.003253638 -0.002450124 -0.002307587 7 1 0.000287643 0.000000589 -0.000245962 8 8 0.000814172 -0.001496785 -0.002226466 9 8 0.000807161 0.001501315 -0.002225751 10 6 0.005242864 0.009504115 -0.006923702 11 6 0.005235806 -0.009495951 -0.006923251 12 6 -0.047985406 -0.010495496 -0.020505180 13 6 0.001309883 0.000174414 0.001882228 14 6 0.001307289 -0.000174797 0.001882959 15 6 -0.047969266 0.010488753 -0.020501047 16 1 0.002089746 -0.000783416 0.002465202 17 1 0.002087237 0.000785574 0.002464886 18 1 0.000012446 -0.000290248 -0.000162850 19 1 0.000627684 0.000326758 -0.000767114 20 1 0.000626028 -0.000326920 -0.000765099 21 1 0.000008086 0.000290699 -0.000166199 22 1 0.000231917 0.000215755 0.001033234 23 1 0.000233355 -0.000215742 0.001035300 ------------------------------------------------------------------- Cartesian Forces: Max 0.047985406 RMS 0.012981446 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 = 0.000015277 at pt 45 Maximum DWI gradient std dev = 0.004538778 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.03080 # 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 -2.336308 -0.000374 0.375712 2 6 0 -0.540629 -0.737830 -0.927608 3 6 0 -0.540571 0.738311 -0.927069 4 1 0 -2.197338 -0.000827 1.464931 5 1 0 -0.422952 -1.372910 -1.795446 6 1 0 -0.423846 1.373660 -1.794930 7 1 0 -3.378269 -0.000325 0.027937 8 8 0 -1.677122 1.163033 -0.181737 9 8 0 -1.676954 -1.163289 -0.182665 10 6 0 2.054094 -0.679634 -0.696482 11 6 0 2.053769 0.679994 -0.696551 12 6 0 1.028833 1.337174 0.087025 13 6 0 0.725307 0.770935 1.457748 14 6 0 0.725558 -0.771009 1.457782 15 6 0 1.029724 -1.337232 0.087278 16 1 0 2.680314 -1.263170 -1.362428 17 1 0 2.679775 1.263793 -1.362443 18 1 0 0.955426 2.424574 0.024400 19 1 0 1.452658 1.147532 2.201652 20 1 0 1.452791 -1.147321 2.201961 21 1 0 0.956246 -2.424562 0.024391 22 1 0 -0.264469 -1.156906 1.779655 23 1 0 -0.264740 1.156528 1.779913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.338150 0.000000 3 C 2.338283 1.476141 0.000000 4 H 1.098049 3.002017 3.002144 0.000000 5 H 3.202923 1.081812 2.285863 3.957413 0.000000 6 H 3.202682 2.285667 1.081886 3.957422 2.746571 7 H 1.098467 3.083695 3.083853 1.859987 3.733981 8 O 1.448721 2.336925 1.423958 2.082478 3.256994 9 O 1.448759 1.423794 2.337003 2.082472 2.053661 10 C 4.570189 2.605646 2.965809 4.817381 2.797160 11 C 4.570058 2.965555 2.605214 4.817410 3.399432 12 C 3.632706 2.792550 1.962155 3.754604 3.604988 13 C 3.337546 3.093363 2.700160 3.022834 4.061754 14 C 3.337630 2.700818 3.093322 3.022673 3.502121 15 C 3.633257 1.963489 2.793314 3.754709 2.378275 16 H 5.457315 3.292344 3.817010 5.777453 3.135253 17 H 5.457141 3.816619 3.291855 5.777503 4.094705 18 H 4.103573 3.625645 2.446791 4.230559 4.430875 19 H 4.359818 4.161737 3.732200 3.896661 5.084028 20 H 4.359810 3.733043 4.161721 3.896294 4.421376 21 H 4.103782 2.447857 3.626224 4.230218 2.513954 22 H 2.757016 2.753391 3.315785 2.274105 3.585125 23 H 2.757099 3.315928 2.752951 2.274559 4.382497 6 7 8 9 10 6 H 0.000000 7 H 3.733536 0.000000 8 O 2.053645 2.071537 0.000000 9 O 3.256653 2.071547 2.326322 0.000000 10 C 3.400410 5.522391 4.193132 3.797189 0.000000 11 C 2.797532 5.522205 3.797092 4.192859 1.359628 12 C 2.377680 4.605968 2.724839 3.694094 2.394277 13 C 3.501963 4.413450 2.934846 3.493285 2.917282 14 C 4.062126 4.413593 3.493052 2.935475 2.532629 15 C 3.606177 4.606652 3.694687 2.725661 1.447774 16 H 4.095820 6.343053 5.125207 4.515264 1.084504 17 H 3.135535 6.342795 4.515171 5.124811 2.147531 18 H 2.513319 4.965991 2.926481 4.454780 3.370883 19 H 4.420981 5.420376 3.933994 4.562821 3.478426 20 H 5.084511 5.420435 4.562467 3.934717 2.996877 21 H 4.431826 4.966383 4.455105 2.927017 2.183965 22 H 4.382559 3.755256 3.350338 2.417820 3.425606 23 H 3.584963 3.755235 2.417216 3.350763 3.857592 11 12 13 14 15 11 C 0.000000 12 C 1.447885 0.000000 13 C 2.532604 1.513815 0.000000 14 C 2.917311 2.532861 1.541944 0.000000 15 C 2.394214 2.674407 2.532830 1.513739 0.000000 16 H 2.147519 3.404423 3.989114 3.466537 2.198086 17 H 1.084489 2.198170 3.466458 3.989116 3.404364 18 H 2.183961 1.091672 2.200446 3.509868 3.763065 19 H 2.996582 2.165003 1.106462 2.182388 3.289909 20 H 3.478739 3.290199 2.182382 1.106473 2.164933 21 H 3.370843 3.762958 3.509851 2.200469 1.091623 22 H 3.857463 3.279948 2.190856 1.110257 2.138127 23 H 3.425703 2.138184 1.110255 2.190858 3.280166 16 17 18 19 20 16 H 0.000000 17 H 2.526963 0.000000 18 H 4.300929 2.498824 0.000000 19 H 4.474516 3.771220 2.572645 0.000000 20 H 3.771618 4.474811 4.212787 2.294853 0.000000 21 H 2.498902 4.300910 4.849137 4.212689 2.572881 22 H 4.307635 4.939750 4.170858 2.904658 1.768450 23 H 4.939898 4.307676 2.485673 1.768447 2.904438 21 22 23 21 H 0.000000 22 H 2.485568 0.000000 23 H 4.170956 2.313434 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9170530 1.1131405 1.0354448 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1326351184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000010 0.000000 0.000014 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.332525493228E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=4.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.11D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004028622 0.000002546 -0.002273895 2 6 0.042731869 -0.020318165 0.031878319 3 6 0.042721591 0.020300305 0.031863157 4 1 0.000041157 0.000000461 -0.000120017 5 1 -0.003110893 0.002770207 -0.002034836 6 1 -0.003106723 -0.002771205 -0.002030010 7 1 0.000345139 0.000000668 -0.000293479 8 8 0.001399909 -0.001694317 -0.002494906 9 8 0.001391410 0.001700033 -0.002493846 10 6 0.004508563 0.007975607 -0.006688370 11 6 0.004497954 -0.007966525 -0.006688492 12 6 -0.052003080 -0.012078737 -0.023662165 13 6 0.001064298 0.000095749 0.001572518 14 6 0.001061775 -0.000095897 0.001574153 15 6 -0.051999041 0.012076213 -0.023665253 16 1 0.002283213 -0.000895087 0.002839041 17 1 0.002280266 0.000897508 0.002838537 18 1 -0.000190962 -0.000404694 -0.000259025 19 1 0.000815360 0.000418967 -0.001072719 20 1 0.000813902 -0.000419071 -0.001070692 21 1 -0.000195818 0.000405186 -0.000262763 22 1 0.000309982 0.000237722 0.001271515 23 1 0.000311506 -0.000237475 0.001273228 ------------------------------------------------------------------- Cartesian Forces: Max 0.052003080 RMS 0.014098337 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 = 0.000010984 at pt 45 Maximum DWI gradient std dev = 0.003256929 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.28848 # 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 -2.334929 -0.000374 0.374945 2 6 0 -0.526666 -0.744169 -0.917069 3 6 0 -0.526613 0.744644 -0.916535 4 1 0 -2.197155 -0.000825 1.464445 5 1 0 -0.434125 -1.362248 -1.802810 6 1 0 -0.435002 1.362994 -1.802276 7 1 0 -3.376857 -0.000323 0.026747 8 8 0 -1.676709 1.162611 -0.182355 9 8 0 -1.676543 -1.162865 -0.183283 10 6 0 2.055376 -0.677312 -0.698531 11 6 0 2.055048 0.677675 -0.698599 12 6 0 1.011886 1.333134 0.079114 13 6 0 0.725596 0.770952 1.458172 14 6 0 0.725846 -0.771025 1.458206 15 6 0 1.012776 -1.333192 0.079365 16 1 0 2.689250 -1.266772 -1.351164 17 1 0 2.688698 1.267405 -1.351181 18 1 0 0.954246 2.422907 0.023218 19 1 0 1.456106 1.149269 2.197021 20 1 0 1.456234 -1.149058 2.197337 21 1 0 0.955047 -2.422893 0.023194 22 1 0 -0.263149 -1.156004 1.784868 23 1 0 -0.263415 1.155627 1.785131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.343575 0.000000 3 C 2.343710 1.488813 0.000000 4 H 1.098177 3.002450 3.002583 0.000000 5 H 3.195367 1.084031 2.287581 3.954327 0.000000 6 H 3.195119 2.287386 1.084106 3.954321 2.725242 7 H 1.098570 3.093167 3.093323 1.859751 3.723142 8 O 1.447884 2.344827 1.427038 2.082403 3.247276 9 O 1.447921 1.426873 2.344907 2.082398 2.050908 10 C 4.570051 2.592136 2.955698 4.818726 2.808236 11 C 4.569917 2.955439 2.591709 4.818750 3.402433 12 C 3.614821 2.770327 1.924739 3.741195 3.591333 13 C 3.336935 3.083103 2.684764 3.022938 4.065649 14 C 3.337019 2.685412 3.083067 3.022777 3.511311 15 C 3.615370 1.926061 2.771089 3.741298 2.374226 16 H 5.461280 3.286893 3.817914 5.779899 3.157305 17 H 5.461099 3.817519 3.286400 5.779942 4.107441 18 H 4.100570 3.620444 2.427478 4.228823 4.425986 19 H 4.360457 4.148982 3.713372 3.899449 5.087174 20 H 4.360447 3.714209 4.148975 3.899079 4.429457 21 H 4.100764 2.428514 3.621007 4.228474 2.527659 22 H 2.759644 2.745817 3.313525 2.275410 3.597666 23 H 2.759735 3.313671 2.745393 2.275868 4.386589 6 7 8 9 10 6 H 0.000000 7 H 3.722697 0.000000 8 O 2.050886 2.070421 0.000000 9 O 3.246927 2.070431 2.325477 0.000000 10 C 3.403393 5.522092 4.192876 3.798482 0.000000 11 C 2.808578 5.521902 3.798379 4.192602 1.354986 12 C 2.373606 4.587147 2.706657 3.677842 2.394889 13 C 3.511128 4.412931 2.935268 3.493465 2.918416 14 C 4.065999 4.413075 3.493231 2.935898 2.535340 15 C 3.592499 4.587830 3.678432 2.707477 1.456817 16 H 4.108542 6.348242 5.131239 4.520497 1.084061 17 H 3.157550 6.347974 4.520389 5.130842 2.146852 18 H 2.527024 4.962913 2.924471 4.452130 3.368199 19 H 4.429034 5.421179 3.933972 4.563475 3.475592 20 H 5.087640 5.421238 4.563122 3.934696 2.994590 21 H 4.426908 4.963290 4.452441 2.924991 2.186015 22 H 4.386625 3.757894 3.353221 2.423086 3.431031 23 H 3.597490 3.757880 2.422489 3.353654 3.860704 11 12 13 14 15 11 C 0.000000 12 C 1.456932 0.000000 13 C 2.535312 1.516513 0.000000 14 C 2.918445 2.532035 1.541977 0.000000 15 C 2.394816 2.666326 2.531996 1.516432 0.000000 16 H 2.146841 3.408629 3.987559 3.463132 2.204856 17 H 1.084047 2.204941 3.463049 3.987562 3.408560 18 H 2.186005 1.092726 2.200075 3.508925 3.756974 19 H 2.994286 2.171788 1.105743 2.183268 3.292965 20 H 3.475914 3.293264 2.183262 1.105753 2.171720 21 H 3.368160 3.756873 3.508910 2.200104 1.092674 22 H 3.860572 3.275838 2.190320 1.110417 2.137316 23 H 3.431126 2.137381 1.110414 2.190321 3.276053 16 17 18 19 20 16 H 0.000000 17 H 2.534177 0.000000 18 H 4.302661 2.496494 0.000000 19 H 4.466264 3.758055 2.568936 0.000000 20 H 3.758463 4.466570 4.211617 2.298327 0.000000 21 H 2.496584 4.302644 4.845799 4.211522 2.569190 22 H 4.308552 4.941772 4.170618 2.905166 1.768179 23 H 4.941922 4.308587 2.488580 1.768176 2.904941 21 22 23 21 H 0.000000 22 H 2.488474 0.000000 23 H 4.170717 2.311631 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214454 1.1167469 1.0381020 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3556795271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424370383531E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.53D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004630762 0.000002209 -0.002535117 2 6 0.044580272 -0.019389554 0.033887156 3 6 0.044555095 0.019363358 0.033862450 4 1 0.000055889 0.000000441 -0.000135866 5 1 -0.002751538 0.002957547 -0.001622876 6 1 -0.002746288 -0.002958145 -0.001618274 7 1 0.000396267 0.000000691 -0.000332575 8 8 0.002091550 -0.001826280 -0.002672707 9 8 0.002082050 0.001832764 -0.002670997 10 6 0.003464853 0.006327377 -0.006120781 11 6 0.003451680 -0.006317555 -0.006121490 12 6 -0.053943306 -0.013188339 -0.025872135 13 6 0.000724745 0.000012570 0.001060525 14 6 0.000722107 -0.000012467 0.001062573 15 6 -0.053955950 0.013191803 -0.025885483 16 1 0.002368312 -0.000967255 0.003128555 17 1 0.002365028 0.000969851 0.003127794 18 1 -0.000431307 -0.000512103 -0.000364307 19 1 0.000995580 0.000493336 -0.001379922 20 1 0.000994401 -0.000493427 -0.001378067 21 1 -0.000436445 0.000512709 -0.000368284 22 1 0.000392343 0.000236811 0.001474279 23 1 0.000393902 -0.000236341 0.001475550 ------------------------------------------------------------------- Cartesian Forces: Max 0.053955950 RMS 0.014670108 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 = 0.000007962 at pt 45 Maximum DWI gradient std dev = 0.002424911 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.54617 # 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 -2.333407 -0.000373 0.374125 2 6 0 -0.512682 -0.749981 -0.906313 3 6 0 -0.512639 0.750446 -0.905789 4 1 0 -2.196916 -0.000824 1.463918 5 1 0 -0.443467 -1.351320 -1.808323 6 1 0 -0.444323 1.352064 -1.807772 7 1 0 -3.375301 -0.000320 0.025454 8 8 0 -1.676137 1.162175 -0.182991 9 8 0 -1.675973 -1.162428 -0.183918 10 6 0 2.056278 -0.675545 -0.700324 11 6 0 2.055946 0.675911 -0.700393 12 6 0 0.994985 1.328913 0.070837 13 6 0 0.725766 0.770943 1.458406 14 6 0 0.726015 -0.771016 1.458440 15 6 0 0.995867 -1.328968 0.071081 16 1 0 2.698133 -1.270495 -1.339221 17 1 0 2.697569 1.271138 -1.339242 18 1 0 0.952185 2.420903 0.021672 19 1 0 1.460118 1.151203 2.191389 20 1 0 1.460242 -1.150992 2.191712 21 1 0 0.952966 -2.420886 0.021633 22 1 0 -0.261556 -1.155164 1.790639 23 1 0 -0.261816 1.154790 1.790907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.348717 0.000000 3 C 2.348851 1.500427 0.000000 4 H 1.098307 3.002645 3.002783 0.000000 5 H 3.187477 1.086288 2.288400 3.950441 0.000000 6 H 3.187225 2.288209 1.086364 3.950424 2.703384 7 H 1.098688 3.102381 3.102530 1.859508 3.712625 8 O 1.447032 2.352267 1.430274 2.082328 3.237103 9 O 1.447067 1.430109 2.352345 2.082323 2.047790 10 C 4.569424 2.578280 2.945336 4.819632 2.816569 11 C 4.569285 2.945067 2.577862 4.819652 3.403563 12 C 3.596828 2.747668 1.887154 3.727882 3.575476 13 C 3.336035 3.072272 2.668985 3.022867 4.067262 14 C 3.336119 2.669620 3.072245 3.022706 3.517980 15 C 3.597370 1.888451 2.748423 3.727979 2.367350 16 H 5.464902 3.281413 3.818524 5.781968 3.177458 17 H 5.464712 3.818122 3.280920 5.782004 4.118668 18 H 4.096573 3.614069 2.407555 4.226307 4.418868 19 H 4.361124 4.135480 3.693898 3.902599 5.087628 20 H 4.361114 3.694725 4.135485 3.902227 4.434469 21 H 4.096753 2.408553 3.614617 4.225949 2.538255 22 H 2.762720 2.738757 3.311362 2.277030 3.608892 23 H 2.762817 3.311507 2.738352 2.277493 4.389538 6 7 8 9 10 6 H 0.000000 7 H 3.712181 0.000000 8 O 2.047763 2.069300 0.000000 9 O 3.236747 2.069310 2.324603 0.000000 10 C 3.404504 5.521298 4.192346 3.799135 0.000000 11 C 2.816881 5.521103 3.799025 4.192070 1.351456 12 C 2.366710 4.568185 2.688330 3.661378 2.395597 13 C 3.517774 4.412136 2.935367 3.493351 2.919367 14 C 4.067592 4.412280 3.493116 2.935999 2.537515 15 C 3.576615 4.568862 3.661960 2.689143 1.465094 16 H 4.119756 6.353131 5.137021 4.525396 1.083574 17 H 3.177665 6.352853 4.525272 5.136622 2.146869 18 H 2.537621 4.958777 2.921362 4.448566 3.365753 19 H 4.434020 5.422043 3.933687 4.563994 3.471948 20 H 5.088077 5.422102 4.563642 3.934411 2.990849 21 H 4.419762 4.959138 4.448863 2.921864 2.187403 22 H 4.389552 3.760977 3.356533 2.428890 3.436174 23 H 3.608701 3.760969 2.428298 3.356974 3.863926 11 12 13 14 15 11 C 0.000000 12 C 1.465211 0.000000 13 C 2.537483 1.519591 0.000000 14 C 2.919396 2.531302 1.541959 0.000000 15 C 2.395513 2.657881 2.531255 1.519505 0.000000 16 H 2.146859 3.412609 3.985526 3.459139 2.211353 17 H 1.083561 2.211437 3.459051 3.985529 3.412529 18 H 2.187387 1.093934 2.199509 3.507678 3.750451 19 H 2.990537 2.178227 1.105050 2.184273 3.295828 20 H 3.472277 3.296135 2.184268 1.105060 2.178162 21 H 3.365715 3.750357 3.507664 2.199544 1.093878 22 H 3.863792 3.272194 2.189765 1.110505 2.137335 23 H 3.436265 2.137407 1.110502 2.189766 3.272404 16 17 18 19 20 16 H 0.000000 17 H 2.541634 0.000000 18 H 4.304275 2.494075 0.000000 19 H 4.456738 3.743130 2.564723 0.000000 20 H 3.743547 4.457054 4.210181 2.302195 0.000000 21 H 2.494179 4.304261 4.841789 4.210091 2.564995 22 H 4.309186 4.943634 4.170212 2.905872 1.767898 23 H 4.943785 4.309214 2.491392 1.767896 2.905643 21 22 23 21 H 0.000000 22 H 2.491285 0.000000 23 H 4.170310 2.309954 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263195 1.1206052 1.0408950 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6107905211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518428359394E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.84D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005148041 0.000001843 -0.002723985 2 6 0.045013764 -0.017939606 0.034909696 3 6 0.044972035 0.017904411 0.034874080 4 1 0.000073599 0.000000469 -0.000148829 5 1 -0.002275847 0.003030956 -0.001172861 6 1 -0.002270192 -0.003031357 -0.001169082 7 1 0.000441777 0.000000657 -0.000364673 8 8 0.002843695 -0.001902621 -0.002778117 9 8 0.002833842 0.001909408 -0.002775555 10 6 0.002305114 0.004865636 -0.005394287 11 6 0.002290692 -0.004855173 -0.005395528 12 6 -0.054354431 -0.013836061 -0.027188912 13 6 0.000358694 -0.000063091 0.000425330 14 6 0.000355636 0.000063482 0.000427094 15 6 -0.054387291 0.013846989 -0.027214875 16 1 0.002372415 -0.001006857 0.003350012 17 1 0.002368923 0.001009540 0.003348939 18 1 -0.000678654 -0.000600127 -0.000468914 19 1 0.001159964 0.000545662 -0.001670469 20 1 0.001159140 -0.000545803 -0.001669009 21 1 -0.000683970 0.000600958 -0.000473046 22 1 0.000475760 0.000216046 0.001636127 23 1 0.000477294 -0.000215362 0.001636864 ------------------------------------------------------------------- Cartesian Forces: Max 0.054387291 RMS 0.014830052 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 = 0.000006226 at pt 45 Maximum DWI gradient std dev = 0.001904896 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.80387 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331736 -0.000372 0.373257 2 6 0 -0.498739 -0.755299 -0.895369 3 6 0 -0.498712 0.755751 -0.894858 4 1 0 -2.196606 -0.000822 1.463348 5 1 0 -0.450951 -1.340256 -1.812147 6 1 0 -0.451786 1.340999 -1.811584 7 1 0 -3.373585 -0.000318 0.024052 8 8 0 -1.675385 1.161727 -0.183645 9 8 0 -1.675223 -1.161978 -0.184571 10 6 0 2.056813 -0.674199 -0.701879 11 6 0 2.056476 0.674569 -0.701948 12 6 0 0.978139 1.324555 0.062272 13 6 0 0.725823 0.770912 1.458430 14 6 0 0.726071 -0.770985 1.458465 15 6 0 0.979008 -1.324606 0.062506 16 1 0 2.706920 -1.274319 -1.326560 17 1 0 2.706343 1.274972 -1.326585 18 1 0 0.949227 2.418610 0.019750 19 1 0 1.464709 1.153291 2.184730 20 1 0 1.464830 -1.153081 2.185057 21 1 0 0.949988 -2.418589 0.019695 22 1 0 -0.259659 -1.154432 1.796941 23 1 0 -0.259914 1.154061 1.797210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353551 0.000000 3 C 2.353681 1.511050 0.000000 4 H 1.098435 3.002588 3.002729 0.000000 5 H 3.179407 1.088550 2.288438 3.945918 0.000000 6 H 3.179153 2.288257 1.088625 3.945891 2.681256 7 H 1.098815 3.111281 3.111419 1.859262 3.702547 8 O 1.446171 2.359244 1.433596 2.082253 3.226635 9 O 1.446205 1.433435 2.359316 2.082249 2.044414 10 C 4.568295 2.564149 2.934741 4.820085 2.822270 11 C 4.568152 2.934460 2.563746 4.820100 3.402830 12 C 3.578745 2.724709 1.849520 3.714653 3.557663 13 C 3.334838 3.060921 2.652862 3.022613 4.066756 14 C 3.334922 2.653477 3.060906 3.022452 3.522266 15 C 3.579272 1.850776 2.725452 3.714739 2.357828 16 H 5.468123 3.275905 3.818852 5.783593 3.195668 17 H 5.467925 3.818442 3.275417 5.783622 4.128401 18 H 4.091596 3.606625 2.387076 4.223019 4.409696 19 H 4.361808 4.121268 3.673816 3.906097 5.085525 20 H 4.361797 3.674624 4.121288 3.905724 4.436541 21 H 4.091758 2.388030 3.607156 4.222652 2.545796 22 H 2.766266 2.732214 3.309339 2.279005 3.618928 23 H 2.766370 3.309482 2.731831 2.279473 4.391534 6 7 8 9 10 6 H 0.000000 7 H 3.702107 0.000000 8 O 2.044386 2.068180 0.000000 9 O 3.226277 2.068190 2.323705 0.000000 10 C 3.403754 5.519992 4.191478 3.799162 0.000000 11 C 2.822553 5.519793 3.799046 4.191201 1.348768 12 C 2.357179 4.549093 2.669865 3.644738 2.396348 13 C 3.522039 4.411052 2.935123 3.492927 2.920071 14 C 4.067068 4.411196 3.492691 2.935756 2.539159 15 C 3.558769 4.549757 3.645304 2.670663 1.472745 16 H 4.129475 6.357654 5.142487 4.529894 1.083056 17 H 3.195835 6.357366 4.529754 5.142085 2.147420 18 H 2.545165 4.953577 2.917141 4.444108 3.363475 19 H 4.436070 5.422954 3.933124 4.564344 3.467394 20 H 5.085961 5.423013 4.563993 3.933847 2.985661 21 H 4.410562 4.953921 4.444389 2.917624 2.188293 22 H 4.391530 3.764525 3.360296 2.435214 3.441041 23 H 3.618722 3.764522 2.434626 3.360743 3.867196 11 12 13 14 15 11 C 0.000000 12 C 1.472863 0.000000 13 C 2.539124 1.522971 0.000000 14 C 2.920101 2.530649 1.541897 0.000000 15 C 2.396253 2.649162 2.530593 1.522884 0.000000 16 H 2.147413 3.416385 3.982949 3.454486 2.217592 17 H 1.083043 2.217672 3.454395 3.982954 3.416295 18 H 2.188271 1.095262 2.198777 3.506168 3.743579 19 H 2.985343 2.184241 1.104390 2.185380 3.298441 20 H 3.467729 3.298752 2.185376 1.104399 2.184185 21 H 3.363437 3.743492 3.506155 2.198817 1.095205 22 H 3.867062 3.269036 2.189226 1.110523 2.138111 23 H 3.441128 2.138189 1.110519 2.189227 3.269238 16 17 18 19 20 16 H 0.000000 17 H 2.549292 0.000000 18 H 4.305782 2.491582 0.000000 19 H 4.445845 3.726365 2.560057 0.000000 20 H 3.726787 4.446170 4.208489 2.306372 0.000000 21 H 2.491699 4.305769 4.837199 4.208402 2.560345 22 H 4.309434 4.945258 4.169705 2.906787 1.767625 23 H 4.945409 4.309453 2.494087 1.767624 2.906557 21 22 23 21 H 0.000000 22 H 2.493981 0.000000 23 H 4.169802 2.308493 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9316616 1.1247147 1.0438250 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8976765582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612402990466E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005582494 0.000001439 -0.002847185 2 6 0.044250016 -0.016203541 0.035059853 3 6 0.044190876 0.016159035 0.035012349 4 1 0.000093623 0.000000528 -0.000159080 5 1 -0.001754671 0.003012187 -0.000743666 6 1 -0.001749253 -0.003012688 -0.000741164 7 1 0.000481980 0.000000569 -0.000390721 8 8 0.003615909 -0.001928840 -0.002822280 9 8 0.003606401 0.001935424 -0.002818694 10 6 0.001132823 0.003672991 -0.004598341 11 6 0.001118604 -0.003661919 -0.004599994 12 6 -0.053522566 -0.014028884 -0.027653501 13 6 0.000009102 -0.000125812 -0.000270284 14 6 0.000005248 0.000126554 -0.000269592 15 6 -0.053578239 0.014048480 -0.027693742 16 1 0.002314277 -0.001019385 0.003512234 17 1 0.002310739 0.001022061 0.003510806 18 1 -0.000911599 -0.000661064 -0.000565409 19 1 0.001302721 0.000574465 -0.001931328 20 1 0.001302323 -0.000574732 -0.001930510 21 1 -0.000917075 0.000662248 -0.000569663 22 1 0.000557409 0.000179542 0.001754892 23 1 0.000558859 -0.000178658 0.001755020 ------------------------------------------------------------------- Cartesian Forces: Max 0.053578239 RMS 0.014643687 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= -0.0010556778 Current lowest Hessian eigenvalue = 0.0006210859 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005343 at pt 67 Maximum DWI gradient std dev = 0.001579310 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.06157 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329901 -0.000372 0.372339 2 6 0 -0.484896 -0.760156 -0.884264 3 6 0 -0.484891 0.760593 -0.883770 4 1 0 -2.196209 -0.000820 1.462732 5 1 0 -0.456622 -1.329132 -1.814485 6 1 0 -0.457439 1.329872 -1.813914 7 1 0 -3.371689 -0.000316 0.022530 8 8 0 -1.674432 1.161268 -0.184318 9 8 0 -1.674273 -1.161518 -0.185243 10 6 0 2.056991 -0.673166 -0.703208 11 6 0 2.056650 0.673539 -0.703278 12 6 0 0.961356 1.320109 0.053495 13 6 0 0.725777 0.770863 1.458230 14 6 0 0.726023 -0.770936 1.458265 15 6 0 0.962204 -1.320152 0.053714 16 1 0 2.715593 -1.278236 -1.313105 17 1 0 2.715002 1.278899 -1.313136 18 1 0 0.945371 2.416084 0.017443 19 1 0 1.469903 1.155493 2.177009 20 1 0 1.470023 -1.155284 2.177337 21 1 0 0.946111 -2.416058 0.017372 22 1 0 -0.257421 -1.153846 1.803755 23 1 0 -0.257670 1.153479 1.804023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.358043 0.000000 3 C 2.358165 1.520749 0.000000 4 H 1.098558 3.002262 3.002404 0.000000 5 H 3.171274 1.090800 2.287789 3.940904 0.000000 6 H 3.171020 2.287623 1.090872 3.940872 2.659004 7 H 1.098948 3.119808 3.119930 1.859014 3.692965 8 O 1.445308 2.365754 1.436935 2.082180 3.215991 9 O 1.445339 1.436781 2.365815 2.082177 2.040882 10 C 4.566649 2.549811 2.923941 4.820069 2.825505 11 C 4.566502 2.923644 2.549428 4.820080 3.400296 12 C 3.560577 2.701581 1.811947 3.701489 3.538148 13 C 3.333336 3.049102 2.636434 3.022171 4.064322 14 C 3.333418 2.637022 3.049101 3.022010 3.524362 15 C 3.561081 1.813145 2.702306 3.701560 2.345915 16 H 5.470893 3.270388 3.818932 5.784709 3.211996 17 H 5.470687 3.818511 3.269910 5.784732 4.136711 18 H 4.085660 3.598227 2.366112 4.218982 4.398658 19 H 4.362496 4.106378 3.653153 3.909940 5.081032 20 H 4.362484 3.653935 4.106416 3.909567 4.435858 21 H 4.085804 2.367010 3.598740 4.218604 2.550444 22 H 2.770312 2.726203 3.307508 2.281374 3.627956 23 H 2.770421 3.307645 2.725843 2.281845 4.392783 6 7 8 9 10 6 H 0.000000 7 H 3.692530 0.000000 8 O 2.040854 2.067061 0.000000 9 O 3.215630 2.067070 2.322786 0.000000 10 C 3.401204 5.518151 4.190217 3.798567 0.000000 11 C 2.825762 5.517947 3.798443 4.189938 1.346705 12 C 2.345270 4.529874 2.651257 3.627948 2.397115 13 C 3.524120 4.409668 2.934516 3.492182 2.920474 14 C 4.064620 4.409811 3.491945 2.935149 2.540276 15 C 3.539216 4.530515 3.628492 2.652032 1.479893 16 H 4.137773 6.361760 5.147588 4.533941 1.082516 17 H 3.212127 6.361462 4.533784 5.147185 2.148382 18 H 2.549823 4.947324 2.911810 4.438789 3.361325 19 H 4.435372 5.423899 3.932269 4.564495 3.461837 20 H 5.081456 5.423958 4.564146 3.932992 2.979012 21 H 4.399494 4.947649 4.439052 2.912273 2.188827 22 H 4.392766 3.768562 3.364537 2.442057 3.445638 23 H 3.627740 3.768563 2.441470 3.364989 3.870465 11 12 13 14 15 11 C 0.000000 12 C 1.480009 0.000000 13 C 2.540239 1.526581 0.000000 14 C 2.920504 2.530065 1.541798 0.000000 15 C 2.397009 2.640261 2.530001 1.526494 0.000000 16 H 2.148376 3.419991 3.979758 3.449091 2.223584 17 H 1.082504 2.223658 3.448998 3.979764 3.419890 18 H 2.188800 1.096685 2.197918 3.504451 3.736451 19 H 2.978692 2.189756 1.103769 2.186567 3.300751 20 H 3.462177 3.301063 2.186563 1.103778 2.189712 21 H 3.361286 3.736373 3.504438 2.197963 1.096626 22 H 3.870333 3.266387 2.188737 1.110471 2.139576 23 H 3.445719 2.139659 1.110467 2.188738 3.266577 16 17 18 19 20 16 H 0.000000 17 H 2.557135 0.000000 18 H 4.307209 2.489021 0.000000 19 H 4.433472 3.707643 2.554985 0.000000 20 H 3.708065 4.433805 4.206552 2.310777 0.000000 21 H 2.489151 4.307196 4.832142 4.206467 2.555286 22 H 4.309188 4.946570 4.169175 2.907922 1.767380 23 H 4.946718 4.309199 2.496668 1.767380 2.907692 21 22 23 21 H 0.000000 22 H 2.496564 0.000000 23 H 4.169269 2.307325 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374500 1.1290771 1.0468928 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2158376179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000178 0.000000 0.000154 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.704286046596E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.08D-09 Max=7.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005933424 0.000000960 -0.002910208 2 6 0.042394002 -0.014293896 0.034373066 3 6 0.042317486 0.014240180 0.034313253 4 1 0.000115354 0.000000611 -0.000166744 5 1 -0.001238539 0.002920411 -0.000369694 6 1 -0.001233891 -0.002921338 -0.000368767 7 1 0.000516665 0.000000430 -0.000411093 8 8 0.004369947 -0.001906802 -0.002810587 9 8 0.004361442 0.001912636 -0.002805793 10 6 0.000003946 0.002735940 -0.003775339 11 6 -0.000008557 -0.002724254 -0.003777197 12 6 -0.051569841 -0.013763676 -0.027286222 13 6 -0.000295077 -0.000173042 -0.000975404 14 6 -0.000300154 0.000174227 -0.000976605 15 6 -0.051649791 0.013792806 -0.027341542 16 1 0.002206349 -0.001008476 0.003618161 17 1 0.002202958 0.001011047 0.003616343 18 1 -0.001114911 -0.000689813 -0.000647688 19 1 0.001419371 0.000579314 -0.002152338 20 1 0.001419456 -0.000579788 -0.002152424 21 1 -0.001120572 0.000691458 -0.000652057 22 1 0.000634816 0.000131488 0.001829707 23 1 0.000636118 -0.000130425 0.001829172 ------------------------------------------------------------------- Cartesian Forces: Max 0.051649791 RMS 0.014135976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005089 at pt 29 Maximum DWI gradient std dev = 0.001387288 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.31927 # 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 -2.327881 -0.000372 0.371368 2 6 0 -0.471213 -0.764579 -0.873023 3 6 0 -0.471236 0.764996 -0.872551 4 1 0 -2.195706 -0.000817 1.462063 5 1 0 -0.460575 -1.317964 -1.815554 6 1 0 -0.461375 1.318699 -1.814982 7 1 0 -3.369581 -0.000315 0.020869 8 8 0 -1.673254 1.160801 -0.185011 9 8 0 -1.673097 -1.161049 -0.185935 10 6 0 2.056811 -0.672364 -0.704321 11 6 0 2.056466 0.672742 -0.704391 12 6 0 0.944638 1.315625 0.044574 13 6 0 0.725637 0.770798 1.457789 14 6 0 0.725882 -0.770871 1.457824 15 6 0 0.945455 -1.315657 0.044772 16 1 0 2.724155 -1.282251 -1.298735 17 1 0 2.723552 1.282923 -1.298774 18 1 0 0.940611 2.413391 0.014742 19 1 0 1.475745 1.157769 2.168160 20 1 0 1.475867 -1.157563 2.168486 21 1 0 0.941328 -2.413357 0.014653 22 1 0 -0.254792 -1.153442 1.811092 23 1 0 -0.255036 1.153079 1.811357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.362147 0.000000 3 C 2.362256 1.529575 0.000000 4 H 1.098674 3.001638 3.001780 0.000000 5 H 3.163149 1.093030 2.286502 3.935521 0.000000 6 H 3.162897 2.286357 1.093097 3.935486 2.636663 7 H 1.099086 3.127888 3.127987 1.858769 3.683880 8 O 1.444443 2.371781 1.440215 2.082106 3.205236 9 O 1.444472 1.440070 2.371826 2.082103 2.037275 10 C 4.564451 2.535325 2.912959 4.819554 2.826459 11 C 4.564301 2.912643 2.534969 4.819561 3.396040 12 C 3.542318 2.678407 1.774544 3.688367 3.517171 13 C 3.331514 3.036860 2.619738 3.021532 4.060149 14 C 3.331594 2.620290 3.036877 3.021370 3.524485 15 C 3.542790 1.775664 2.679106 3.688415 2.331896 16 H 5.473164 3.264903 3.818819 5.785249 3.226590 17 H 5.472951 3.818383 3.264442 5.785266 4.143711 18 H 4.078783 3.588992 2.344740 4.214216 4.385922 19 H 4.363178 4.090827 3.631932 3.914134 5.074305 20 H 4.363167 3.632676 4.090886 3.913763 4.432620 21 H 4.078905 2.345572 3.589484 4.213825 2.552425 22 H 2.774901 2.720758 3.305933 2.284188 3.636204 23 H 2.775014 3.306061 2.720425 2.284662 4.393494 6 7 8 9 10 6 H 0.000000 7 H 3.683451 0.000000 8 O 2.037250 2.065938 0.000000 9 O 3.204873 2.065946 2.321850 0.000000 10 C 3.396935 5.515731 4.188504 3.797335 0.000000 11 C 2.826694 5.515524 3.797206 4.188225 1.345106 12 C 2.331273 4.510515 2.632496 3.611036 2.397890 13 C 3.524235 4.407967 2.933526 3.491101 2.920525 14 C 4.060436 4.408108 3.490861 2.934158 2.540856 15 C 3.518194 4.511123 3.611547 2.633238 1.486634 16 H 4.144762 6.365402 5.152290 4.537493 1.081960 17 H 3.226687 6.365095 4.537321 5.151886 2.149667 18 H 2.551824 4.940017 2.905370 4.432647 3.359291 19 H 4.432128 5.424869 3.931110 4.564416 3.455167 20 H 5.074722 5.424929 4.564069 3.931830 2.970848 21 H 4.386728 4.940319 4.432889 2.905809 2.189128 22 H 4.393469 3.773130 3.369300 2.449442 3.449964 23 H 3.635979 3.773136 2.448854 3.369757 3.873696 11 12 13 14 15 11 C 0.000000 12 C 1.486745 0.000000 13 C 2.540816 1.530351 0.000000 14 C 2.920556 2.529544 1.541669 0.000000 15 C 2.397774 2.631281 2.529472 1.530267 0.000000 16 H 2.149662 3.423466 3.975866 3.442851 2.229328 17 H 1.081950 2.229392 3.442757 3.975876 3.423356 18 H 2.189097 1.098179 2.196978 3.502587 3.729171 19 H 2.970529 2.194678 1.103193 2.187812 3.302699 20 H 3.455508 3.303008 2.187809 1.103200 2.194651 21 H 3.359250 3.729103 3.502572 2.197025 1.098121 22 H 3.873567 3.264277 2.188325 1.110352 2.141679 23 H 3.450038 2.141766 1.110347 2.188326 3.264453 16 17 18 19 20 16 H 0.000000 17 H 2.565174 0.000000 18 H 4.308598 2.486395 0.000000 19 H 4.419456 3.686777 2.549543 0.000000 20 H 3.687193 4.419795 4.204381 2.315331 0.000000 21 H 2.486536 4.308584 4.826747 4.204300 2.549853 22 H 4.308334 4.947492 4.168712 2.909287 1.767181 23 H 4.947635 4.308336 2.499156 1.767183 2.909061 21 22 23 21 H 0.000000 22 H 2.499056 0.000000 23 H 4.168801 2.306522 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9436621 1.1337002 1.0501020 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5650130694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.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) = -0.792143459198E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=6.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006194996 0.000000372 -0.002915919 2 6 0.039475069 -0.012254712 0.032830268 3 6 0.039382551 0.012192510 0.032758643 4 1 0.000138281 0.000000710 -0.000171775 5 1 -0.000763270 0.002770325 -0.000070386 6 1 -0.000759781 -0.002772005 -0.000071169 7 1 0.000545001 0.000000242 -0.000425527 8 8 0.005066632 -0.001835128 -0.002743632 9 8 0.005059735 0.001839632 -0.002737440 10 6 -0.001047419 0.002009468 -0.002942023 11 6 -0.001056662 -0.001997126 -0.002943831 12 6 -0.048518074 -0.013025887 -0.026086703 13 6 -0.000531488 -0.000203063 -0.001646983 14 6 -0.000538224 0.000204809 -0.001650866 15 6 -0.048622164 0.013064859 -0.026156744 16 1 0.002056652 -0.000975751 0.003665842 17 1 0.002053631 0.000978099 0.003663626 18 1 -0.001277132 -0.000682769 -0.000710330 19 1 0.001505896 0.000559936 -0.002323721 20 1 0.001506504 -0.000560697 -0.002324973 21 1 -0.001283009 0.000684958 -0.000714805 22 1 0.000705589 0.000075765 0.001859836 23 1 0.000706686 -0.000074550 0.001858613 ------------------------------------------------------------------- Cartesian Forces: Max 0.048622164 RMS 0.013307513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005223 at pt 29 Maximum DWI gradient std dev = 0.001307889 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.57698 # 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 -2.325637 -0.000372 0.370335 2 6 0 -0.457761 -0.768577 -0.861672 3 6 0 -0.457819 0.768971 -0.861227 4 1 0 -2.195065 -0.000814 1.461330 5 1 0 -0.462925 -1.306710 -1.815577 6 1 0 -0.463713 1.307435 -1.815011 7 1 0 -3.367216 -0.000314 0.019040 8 8 0 -1.671815 1.160325 -0.185730 9 8 0 -1.671660 -1.160573 -0.186652 10 6 0 2.056258 -0.671736 -0.705215 11 6 0 2.055911 0.672118 -0.705286 12 6 0 0.927985 1.311162 0.035577 13 6 0 0.725418 0.770721 1.457087 14 6 0 0.725660 -0.770793 1.457119 15 6 0 0.928760 -1.311178 0.035748 16 1 0 2.732639 -1.286383 -1.283254 17 1 0 2.732023 1.287064 -1.283304 18 1 0 0.934917 2.410602 0.011628 19 1 0 1.482322 1.160080 2.158070 20 1 0 1.482448 -1.159878 2.158387 21 1 0 0.935609 -2.410558 0.011519 22 1 0 -0.251695 -1.153259 1.819000 23 1 0 -0.251935 1.152901 1.819258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365786 0.000000 3 C 2.365878 1.537549 0.000000 4 H 1.098780 3.000670 3.000810 0.000000 5 H 3.155064 1.095239 2.284570 3.929859 0.000000 6 H 3.154815 2.284451 1.095300 3.929822 2.614145 7 H 1.099224 3.135412 3.135484 1.858531 3.675241 8 O 1.443575 2.377286 1.443344 2.082028 3.194383 9 O 1.443602 1.443213 2.377309 2.082027 2.033665 10 C 4.561638 2.520744 2.901821 4.818486 2.825311 11 C 4.561487 2.901483 2.520424 4.818491 3.390138 12 C 3.523952 2.655308 1.737435 3.675254 3.494947 13 C 3.329347 3.024235 2.602813 3.020680 4.054406 14 C 3.329424 2.603322 3.024273 3.020517 3.522852 15 C 3.524382 1.738453 2.655972 3.675272 2.316077 16 H 5.474882 3.259525 3.818587 5.785127 3.239661 17 H 5.474664 3.818136 3.259090 5.785140 4.149539 18 H 4.070956 3.579020 2.323046 4.208724 4.371618 19 H 4.363851 4.074614 3.610162 3.918711 5.065462 20 H 4.363840 3.610857 4.074699 3.918344 4.427011 21 H 4.071053 2.323799 3.579488 4.208317 2.551991 22 H 2.780111 2.715961 3.304705 2.287520 3.643942 23 H 2.780226 3.304819 2.715657 2.287996 4.393886 6 7 8 9 10 6 H 0.000000 7 H 3.674817 0.000000 8 O 2.033644 2.064800 0.000000 9 O 3.194018 2.064805 2.320898 0.000000 10 C 3.391021 5.512660 4.186269 3.795424 0.000000 11 C 2.825531 5.512451 3.795290 4.185990 1.343854 12 C 2.315494 4.490990 2.613558 3.594024 2.398678 13 C 3.522602 4.405920 2.932127 3.489664 2.920166 14 C 4.054686 4.406058 3.489421 2.932755 2.540865 15 C 3.495916 4.491554 3.594492 2.614255 1.493038 16 H 4.150581 6.368530 5.156564 4.540507 1.081393 17 H 3.239732 6.368215 4.540322 5.156161 2.151219 18 H 2.551422 4.931625 2.897791 4.425703 3.357392 19 H 4.426527 5.425862 3.929628 4.564071 3.447224 20 H 5.065873 5.425923 4.563727 3.930344 2.961040 21 H 4.372389 4.931899 4.425921 2.898203 2.189307 22 H 4.393860 3.778308 3.374664 2.457436 3.454008 23 H 3.643713 3.778315 2.456846 3.375123 3.876857 11 12 13 14 15 11 C 0.000000 12 C 1.493141 0.000000 13 C 2.540824 1.534210 0.000000 14 C 2.920198 2.529082 1.541515 0.000000 15 C 2.398554 2.622340 2.529004 1.534133 0.000000 16 H 2.151217 3.426854 3.971156 3.435614 2.234806 17 H 1.081385 2.234856 3.435523 3.971170 3.426736 18 H 2.189274 1.099723 2.196008 3.500644 3.721864 19 H 2.960729 2.198884 1.102670 2.189096 3.304209 20 H 3.447563 3.304511 2.189093 1.102675 2.198877 21 H 3.357347 3.721805 3.500626 2.196057 1.099668 22 H 3.876733 3.262761 2.188020 1.110162 2.144389 23 H 3.454074 2.144476 1.110157 2.188021 3.262919 16 17 18 19 20 16 H 0.000000 17 H 2.573447 0.000000 18 H 4.310014 2.483702 0.000000 19 H 4.403542 3.663459 2.543752 0.000000 20 H 3.663861 4.403885 4.201987 2.319957 0.000000 21 H 2.483853 4.309998 4.821160 4.201908 2.544067 22 H 4.306733 4.947933 4.168423 2.910896 1.767054 23 H 4.948067 4.306727 2.501591 1.767058 2.910677 21 22 23 21 H 0.000000 22 H 2.501495 0.000000 23 H 4.168503 2.306160 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9502799 1.1386027 1.0534616 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9455529815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000267 0.000000 0.000201 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.873990306079E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.29D-09 Max=4.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006353515 -0.000000378 -0.002863183 2 6 0.035474730 -0.010095061 0.030373716 3 6 0.035369639 0.010026020 0.030292237 4 1 0.000161980 0.000000817 -0.000173905 5 1 -0.000354411 0.002571229 0.000143739 6 1 -0.000352286 -0.002573924 0.000141283 7 1 0.000565365 0.000000010 -0.000433019 8 8 0.005661792 -0.001708841 -0.002617583 9 8 0.005656979 0.001711407 -0.002609770 10 6 -0.001993966 0.001444914 -0.002100745 11 6 -0.001998435 -0.001431855 -0.002102170 12 6 -0.044329258 -0.011792035 -0.024038885 13 6 -0.000678952 -0.000213583 -0.002245519 14 6 -0.000687771 0.000216044 -0.002252764 15 6 -0.044454921 0.011840271 -0.024121595 16 1 0.001869912 -0.000920438 0.003648550 17 1 0.001867522 0.000922437 0.003645956 18 1 -0.001388585 -0.000637073 -0.000748050 19 1 0.001557721 0.000515540 -0.002434158 20 1 0.001558867 -0.000516660 -0.002436819 21 1 -0.001394696 0.000639826 -0.000752606 22 1 0.000767212 0.000015981 0.001843593 23 1 0.000768045 -0.000014647 0.001841697 ------------------------------------------------------------------- Cartesian Forces: Max 0.044454921 RMS 0.012144659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005561 at pt 19 Maximum DWI gradient std dev = 0.001351631 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.83468 # 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 -2.323109 -0.000372 0.369222 2 6 0 -0.444636 -0.772137 -0.850245 3 6 0 -0.444738 0.772502 -0.849834 4 1 0 -2.194241 -0.000810 1.460514 5 1 0 -0.463793 -1.295259 -1.814780 6 1 0 -0.464575 1.295969 -1.814229 7 1 0 -3.364520 -0.000315 0.016995 8 8 0 -1.670063 1.159846 -0.186479 9 8 0 -1.669908 -1.160092 -0.187398 10 6 0 2.055292 -0.671239 -0.705868 11 6 0 2.054944 0.671626 -0.705939 12 6 0 0.911399 1.306800 0.026573 13 6 0 0.725138 0.770636 1.456090 14 6 0 0.725376 -0.770707 1.456119 15 6 0 0.912122 -1.306795 0.026709 16 1 0 2.741108 -1.290663 -1.266349 17 1 0 2.740483 1.291353 -1.266412 18 1 0 0.928212 2.407811 0.008064 19 1 0 1.489787 1.162377 2.146539 20 1 0 1.489920 -1.162182 2.146840 21 1 0 0.928874 -2.407752 0.007934 22 1 0 -0.248006 -1.153344 1.827588 23 1 0 -0.248243 1.152993 1.827835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.368835 0.000000 3 C 2.368905 1.544639 0.000000 4 H 1.098875 2.999278 2.999414 0.000000 5 H 3.147007 1.097430 2.281912 3.923978 0.000000 6 H 3.146761 2.281824 1.097482 3.923942 2.591228 7 H 1.099364 3.142218 3.142255 1.858306 3.666946 8 O 1.442698 2.382186 1.446200 2.081939 3.183393 9 O 1.442723 1.446086 2.382181 2.081941 2.030112 10 C 4.558100 2.506126 2.890548 4.816764 2.822212 11 C 4.557949 2.890186 2.505851 4.816769 3.382633 12 C 3.505446 2.632417 1.700785 3.662108 3.471663 13 C 3.326792 3.011262 2.585711 3.019590 4.047230 14 C 3.326863 2.586164 3.011325 3.019425 3.519667 15 C 3.505820 1.701676 2.633035 3.662088 2.298773 16 H 5.475969 3.254378 3.818344 5.784218 3.251490 17 H 5.475748 3.817875 3.253979 5.784230 4.154354 18 H 4.062126 3.568399 2.301133 4.202473 4.355820 19 H 4.364518 4.057715 3.587846 3.923735 5.054553 20 H 4.364507 3.588476 4.057827 3.923375 4.419179 21 H 4.062191 2.301790 3.568837 4.202048 2.549402 22 H 2.786077 2.711968 3.303964 2.291486 3.651513 23 H 2.786193 3.304060 2.711696 2.291963 4.394206 6 7 8 9 10 6 H 0.000000 7 H 3.666525 0.000000 8 O 2.030098 2.063628 0.000000 9 O 3.183024 2.063630 2.319938 0.000000 10 C 3.383504 5.508814 4.183408 3.792743 0.000000 11 C 2.822426 5.508604 3.792607 4.183133 1.342865 12 C 2.298254 4.471255 2.594404 3.576939 2.399499 13 C 3.519428 4.403483 2.930274 3.487838 2.919310 14 C 4.047506 4.403615 3.487590 2.930897 2.540227 15 C 3.472568 4.471761 3.577351 2.595042 1.499146 16 H 4.155387 6.371080 5.160381 4.542934 1.080819 17 H 3.251542 6.370761 4.542737 5.159981 2.153013 18 H 2.548882 4.922062 2.888995 4.417960 3.355675 19 H 4.418717 5.426888 3.927802 4.563420 3.437756 20 H 5.054960 5.426948 4.563078 3.928510 2.949341 21 H 4.356550 4.922303 4.418147 2.889373 2.189477 22 H 4.394185 3.784228 3.380763 2.466175 3.457745 23 H 3.651284 3.784236 2.465579 3.381222 3.879916 11 12 13 14 15 11 C 0.000000 12 C 1.499237 0.000000 13 C 2.540188 1.538078 0.000000 14 C 2.919343 2.528683 1.541343 0.000000 15 C 2.399368 2.613595 2.528600 1.538011 0.000000 16 H 2.153012 3.430203 3.965446 3.427151 2.239967 17 H 1.080812 2.239999 3.427065 3.965466 3.430079 18 H 2.189443 1.101295 2.195076 3.498711 3.714688 19 H 2.949045 2.202191 1.102211 2.190392 3.305177 20 H 3.438088 3.305464 2.190391 1.102214 2.202208 21 H 3.355625 3.714640 3.498688 2.195123 1.101244 22 H 3.879800 3.261929 2.187857 1.109898 2.147698 23 H 3.457802 2.147783 1.109893 2.187859 3.262064 16 17 18 19 20 16 H 0.000000 17 H 2.582016 0.000000 18 H 4.311546 2.480947 0.000000 19 H 4.385318 3.637184 2.537626 0.000000 20 H 3.637560 4.385662 4.199372 2.324559 0.000000 21 H 2.481105 4.311527 4.815563 4.199295 2.537940 22 H 4.304196 4.947771 4.168450 2.912769 1.767028 23 H 4.947894 4.304183 2.504033 1.767034 2.912560 21 22 23 21 H 0.000000 22 H 2.503942 0.000000 23 H 4.168519 2.306337 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9572928 1.1438218 1.0569895 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3588039143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.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) = -0.947725260824E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.39D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006383049 -0.000001329 -0.002745110 2 6 0.030355229 -0.007813797 0.026919707 3 6 0.030244065 0.007740961 0.026832547 4 1 0.000186033 0.000000921 -0.000172490 5 1 -0.000030821 0.002326172 0.000267295 6 1 -0.000030043 -0.002330027 0.000263410 7 1 0.000574934 -0.000000257 -0.000431485 8 8 0.006099634 -0.001518246 -0.002423488 9 8 0.006097166 0.001518229 -0.002413794 10 6 -0.002804847 0.000999568 -0.001244597 11 6 -0.002803147 -0.000985744 -0.001245205 12 6 -0.038937442 -0.010036588 -0.021122369 13 6 -0.000712785 -0.000200704 -0.002730167 14 6 -0.000724019 0.000204069 -0.002741236 15 6 -0.039078551 0.010092133 -0.021213293 16 1 0.001648112 -0.000838917 0.003553580 17 1 0.001646644 0.000840440 0.003550668 18 1 -0.001439553 -0.000550562 -0.000755140 19 1 0.001568428 0.000444327 -0.002468521 20 1 0.001570079 -0.000445853 -0.002472779 21 1 -0.001445855 0.000553795 -0.000759716 22 1 0.000816588 -0.000044237 0.001777345 23 1 0.000817099 0.000045647 0.001774838 ------------------------------------------------------------------- Cartesian Forces: Max 0.039078551 RMS 0.010628345 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 = 0.000006016 at pt 19 Maximum DWI gradient std dev = 0.001564241 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.09238 # 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 -2.320195 -0.000373 0.368002 2 6 0 -0.431997 -0.775201 -0.838802 3 6 0 -0.432150 0.775533 -0.838432 4 1 0 -2.193150 -0.000804 1.459588 5 1 0 -0.463293 -1.283423 -1.813412 6 1 0 -0.464074 1.284108 -1.812884 7 1 0 -3.361374 -0.000317 0.014658 8 8 0 -1.667911 1.159368 -0.187269 9 8 0 -1.667758 -1.159615 -0.188184 10 6 0 2.053829 -0.670846 -0.706221 11 6 0 2.053484 0.671239 -0.706293 12 6 0 0.894889 1.302660 0.017648 13 6 0 0.724830 0.770549 1.454740 14 6 0 0.725062 -0.770618 1.454762 15 6 0 0.895544 -1.302629 0.017741 16 1 0 2.749677 -1.295133 -1.247507 17 1 0 2.749047 1.295830 -1.247585 18 1 0 0.920330 2.405145 0.003983 19 1 0 1.498418 1.164586 2.133229 20 1 0 1.498561 -1.164399 2.133503 21 1 0 0.920957 -2.405068 0.003828 22 1 0 -0.243510 -1.153774 1.837063 23 1 0 -0.243745 1.153431 1.837296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.371080 0.000000 3 C 2.371123 1.550735 0.000000 4 H 1.098954 2.997323 2.997451 0.000000 5 H 3.138927 1.099605 2.278345 3.917913 0.000000 6 H 3.138684 2.278293 1.099647 3.917879 2.567531 7 H 1.099502 3.148029 3.148024 1.858109 3.658835 8 O 1.441803 2.386323 1.448602 2.081829 3.172171 9 O 1.441825 1.448510 2.386283 2.081834 2.026679 10 C 4.553633 2.491546 2.879164 4.814200 2.817273 11 C 4.553486 2.878779 2.491328 4.814206 3.373512 12 C 3.486747 2.609912 1.664863 3.648862 3.447501 13 C 3.323777 2.997987 2.568514 3.018214 4.038719 14 C 3.323840 2.568900 2.998076 3.018045 3.515127 15 C 3.487052 1.665597 2.610472 3.648794 2.280335 16 H 5.476300 3.249680 3.818249 5.782316 3.262447 17 H 5.476082 3.817763 3.249327 5.782331 4.158345 18 H 4.052163 3.557201 2.279145 4.195371 4.338533 19 H 4.365199 4.040080 3.565000 3.929326 5.041530 20 H 4.365186 3.565547 4.040220 3.928975 4.409215 21 H 4.052190 2.279688 3.557601 4.194923 2.544916 22 H 2.793044 2.709077 3.303950 2.296285 3.659383 23 H 2.793158 3.304022 2.708841 2.296759 4.394783 6 7 8 9 10 6 H 0.000000 7 H 3.658415 0.000000 8 O 2.026674 2.062391 0.000000 9 O 3.171795 2.062390 2.318983 0.000000 10 C 3.374371 5.503971 4.179755 3.789125 0.000000 11 C 2.817490 5.503766 3.788989 4.179486 1.342085 12 C 2.279906 4.451239 2.574970 3.559821 2.400386 13 C 3.514911 4.400583 2.927897 3.485571 2.917810 14 C 4.038992 4.400706 3.485316 2.928511 2.538785 15 C 3.448327 4.451671 3.560163 2.575534 1.504957 16 H 4.159366 6.372954 5.163697 4.544695 1.080245 17 H 3.262491 6.372636 4.544493 5.163303 2.155044 18 H 2.544466 4.911145 2.878807 4.409381 3.354241 19 H 4.408794 5.427975 3.925606 4.562405 3.426334 20 H 5.041933 5.428035 4.562064 3.926300 2.935294 21 H 4.339213 4.911344 4.409531 2.879143 2.189771 22 H 4.394773 3.791134 3.387841 2.475913 3.461110 23 H 3.659157 3.791141 2.475308 3.388298 3.882822 11 12 13 14 15 11 C 0.000000 12 C 1.505033 0.000000 13 C 2.538749 1.541848 0.000000 14 C 2.917844 2.528363 1.541167 0.000000 15 C 2.400251 2.605289 2.528275 1.541794 0.000000 16 H 2.155045 3.433567 3.958432 3.417081 2.244709 17 H 1.080240 2.244719 3.417007 3.958460 3.433440 18 H 2.189740 1.102864 2.194270 3.496907 3.707883 19 H 2.935025 2.204313 1.101840 2.191668 3.305434 20 H 3.426652 3.305699 2.191667 1.101841 2.204356 21 H 3.354185 3.707845 3.496878 2.194314 1.102820 22 H 3.882720 3.261946 2.187892 1.109546 2.151635 23 H 3.461157 2.151714 1.109542 2.187894 3.262052 16 17 18 19 20 16 H 0.000000 17 H 2.590963 0.000000 18 H 4.313328 2.478147 0.000000 19 H 4.364085 3.607104 2.531178 0.000000 20 H 3.607438 4.364424 4.196529 2.328985 0.000000 21 H 2.478308 4.313304 4.810213 4.196455 2.531482 22 H 4.300433 4.946818 4.169006 2.914930 1.767145 23 H 4.946923 4.300415 2.506570 1.767153 2.914739 21 22 23 21 H 0.000000 22 H 2.506485 0.000000 23 H 4.169058 2.307205 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9646980 1.1494245 1.0607174 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8075524208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000378 0.000000 0.000240 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101113123610 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006237347 -0.000002473 -0.002545819 2 6 0.024103886 -0.005427682 0.022375808 3 6 0.023997396 0.005356110 0.022290212 4 1 0.000209788 0.000001001 -0.000166232 5 1 0.000192323 0.002030682 0.000298380 6 1 0.000192017 -0.002035677 0.000293554 7 1 0.000568877 -0.000000543 -0.000417051 8 8 0.006300944 -0.001246978 -0.002145360 9 8 0.006300783 0.001243712 -0.002133530 10 6 -0.003434777 0.000638666 -0.000359818 11 6 -0.003425794 -0.000624066 -0.000359155 12 6 -0.032289073 -0.007748093 -0.017336400 13 6 -0.000599617 -0.000158028 -0.003051673 14 6 -0.000613363 0.000162489 -0.003066619 15 6 -0.032434614 0.007806943 -0.017427926 16 1 0.001390460 -0.000723686 0.003359404 17 1 0.001390205 0.000724604 0.003356333 18 1 -0.001418255 -0.000422492 -0.000724727 19 1 0.001527650 0.000343204 -0.002404646 20 1 0.001529712 -0.000345127 -0.002410546 21 1 -0.001424584 0.000425997 -0.000729174 22 1 0.000849268 -0.000100520 0.001653977 23 1 0.000849422 0.000101960 0.001651007 ------------------------------------------------------------------- Cartesian Forces: Max 0.032434614 RMS 0.008746824 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 = 0.000006468 at pt 19 Maximum DWI gradient std dev = 0.002059671 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.35005 # 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 -2.316714 -0.000375 0.366626 2 6 0 -0.420140 -0.777642 -0.827486 3 6 0 -0.420350 0.777935 -0.827163 4 1 0 -2.191629 -0.000798 1.458499 5 1 0 -0.461527 -1.270905 -1.811798 6 1 0 -0.462312 1.271552 -1.811304 7 1 0 -3.357571 -0.000322 0.011908 8 8 0 -1.665215 1.158913 -0.188109 9 8 0 -1.665061 -1.159163 -0.189019 10 6 0 2.051705 -0.670543 -0.706132 11 6 0 2.051367 0.670945 -0.706202 12 6 0 0.878483 1.298961 0.008932 13 6 0 0.724565 0.770474 1.452930 14 6 0 0.724789 -0.770540 1.452943 15 6 0 0.879057 -1.298896 0.008975 16 1 0 2.758541 -1.299829 -1.225845 17 1 0 2.757914 1.300529 -1.225944 18 1 0 0.910945 2.402823 -0.000739 19 1 0 1.508732 1.166548 2.117559 20 1 0 1.508891 -1.166377 2.117788 21 1 0 0.911530 -2.402722 -0.000924 22 1 0 -0.237801 -1.154680 1.847817 23 1 0 -0.238035 1.154347 1.848028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.372139 0.000000 3 C 2.372150 1.555578 0.000000 4 H 1.099015 2.994560 2.994680 0.000000 5 H 3.130734 1.101766 2.273531 3.911683 0.000000 6 H 3.130492 2.273516 1.101795 3.911652 2.542457 7 H 1.099640 3.152350 3.152299 1.857968 3.650665 8 O 1.440878 2.389406 1.450250 2.081672 3.160577 9 O 1.440897 1.450182 2.389327 2.081682 2.023460 10 C 4.547859 2.477138 2.867715 4.810413 2.810563 11 C 4.547721 2.867309 2.476986 4.810425 3.362701 12 C 3.467781 2.588107 1.630181 3.635410 3.422703 13 C 3.320187 2.984512 2.551413 3.016468 4.028956 14 C 3.320238 2.551719 2.984627 3.016293 3.509450 15 C 3.468000 1.630731 2.588593 3.635284 2.261229 16 H 5.475652 3.245826 3.818560 5.779046 3.273074 17 H 5.475443 3.818061 3.245534 5.779071 4.161766 18 H 4.040805 3.545513 2.257340 4.187211 4.319709 19 H 4.365949 4.021656 3.541717 3.935699 5.026225 20 H 4.365935 3.542163 4.021822 3.935364 4.397171 21 H 4.040782 2.257750 3.545864 4.186735 2.538810 22 H 2.801469 2.707888 3.305124 2.302273 3.668289 23 H 2.801578 3.305166 2.707688 2.302742 4.396148 6 7 8 9 10 6 H 0.000000 7 H 3.650245 0.000000 8 O 2.023468 2.061043 0.000000 9 O 3.160188 2.061037 2.318076 0.000000 10 C 3.363543 5.497731 4.175015 3.784244 0.000000 11 C 2.810793 5.497535 3.784113 4.174759 1.341489 12 C 2.260916 4.430835 2.555160 3.542764 2.401398 13 C 3.509270 4.397102 2.924884 3.482787 2.915369 14 C 4.029225 4.397212 3.482522 2.925483 2.536200 15 C 3.423432 4.431176 3.543020 2.555633 1.510400 16 H 4.162771 6.373977 5.166423 4.545663 1.079685 17 H 3.273124 6.373668 4.545462 5.166043 2.157327 18 H 2.538455 4.898520 2.866884 4.399887 3.353281 19 H 4.396817 5.429203 3.923022 4.560942 3.412177 20 H 5.026619 5.429260 4.560601 3.923695 2.918051 21 H 4.320325 4.898664 4.399988 2.867165 2.190379 22 H 4.396155 3.799483 3.396354 2.487126 3.463940 23 H 3.668071 3.799487 2.486507 3.396806 3.885469 11 12 13 14 15 11 C 0.000000 12 C 1.510456 0.000000 13 C 2.536171 1.545354 0.000000 14 C 2.915407 2.528166 1.541013 0.000000 15 C 2.401263 2.597857 2.528076 1.545317 0.000000 16 H 2.157331 3.437005 3.949563 3.404732 2.248832 17 H 1.079683 2.248817 3.404678 3.949602 3.436880 18 H 2.190351 1.104382 2.193731 3.495437 3.701870 19 H 2.917825 2.204779 1.101600 2.192850 3.304699 20 H 3.412470 3.304932 2.192850 1.101600 2.204846 21 H 3.353219 3.701843 3.495399 2.193768 1.104347 22 H 3.885385 3.263119 2.188219 1.109084 2.156272 23 H 3.463976 2.156340 1.109081 2.188221 3.263191 16 17 18 19 20 16 H 0.000000 17 H 2.600358 0.000000 18 H 4.315568 2.475373 0.000000 19 H 4.338593 3.571752 2.524463 0.000000 20 H 3.572018 4.338920 4.193433 2.332925 0.000000 21 H 2.475532 4.315539 4.805545 4.193364 2.524743 22 H 4.294943 4.944731 4.170445 2.917403 1.767471 23 H 4.944810 4.294925 2.509341 1.767481 2.917238 21 22 23 21 H 0.000000 22 H 2.509265 0.000000 23 H 4.170475 2.309027 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9724873 1.1555299 1.0646977 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2963199886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000458 0.000000 0.000264 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106198936900 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005833645 -0.000003715 -0.002234095 2 6 0.016829892 -0.003021791 0.016681811 3 6 0.016743625 0.002959037 0.016608674 4 1 0.000231644 0.000001017 -0.000152628 5 1 0.000300843 0.001670406 0.000239544 6 1 0.000300027 -0.001676186 0.000234593 7 1 0.000538587 -0.000000807 -0.000382366 8 8 0.006139453 -0.000869807 -0.001756349 9 8 0.006141027 0.000862626 -0.001742153 10 6 -0.003805038 0.000335078 0.000571002 11 6 -0.003788351 -0.000319892 0.000573432 12 6 -0.024424599 -0.004970157 -0.012756871 13 6 -0.000291246 -0.000076336 -0.003139691 14 6 -0.000307073 0.000082026 -0.003157801 15 6 -0.024557590 0.005025655 -0.012837704 16 1 0.001092322 -0.000561508 0.003029848 17 1 0.001093528 0.000561755 0.003026911 18 1 -0.001308186 -0.000256272 -0.000647677 19 1 0.001416978 0.000208361 -0.002208336 20 1 0.001419215 -0.000210547 -0.002215622 21 1 -0.001314175 0.000259642 -0.000651720 22 1 0.000857846 -0.000146032 0.001460176 23 1 0.000857627 0.000147448 0.001457022 ------------------------------------------------------------------- Cartesian Forces: Max 0.024557590 RMS 0.006523503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006684 at pt 19 Maximum DWI gradient std dev = 0.003137280 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25757 NET REACTION COORDINATE UP TO THIS POINT = 3.60762 # 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 -2.312332 -0.000378 0.365023 2 6 0 -0.409713 -0.779199 -0.816729 3 6 0 -0.409979 0.779447 -0.816455 4 1 0 -2.189314 -0.000788 1.457164 5 1 0 -0.458643 -1.257316 -1.810503 6 1 0 -0.459436 1.257908 -1.810053 7 1 0 -3.352731 -0.000330 0.008555 8 8 0 -1.661710 1.158551 -0.189001 9 8 0 -1.661555 -1.158806 -0.189901 10 6 0 2.048574 -0.670338 -0.705213 11 6 0 2.048253 0.670753 -0.705280 12 6 0 0.862292 1.296171 0.000677 13 6 0 0.724552 0.770450 1.450453 14 6 0 0.724762 -0.770510 1.450450 15 6 0 0.862769 -1.296066 0.000662 16 1 0 2.768039 -1.304685 -1.199790 17 1 0 2.767429 1.305384 -1.199913 18 1 0 0.899425 2.401286 -0.006316 19 1 0 1.521758 1.167872 2.098534 20 1 0 1.521940 -1.167722 2.098693 21 1 0 0.899957 -2.401155 -0.006535 22 1 0 -0.230031 -1.156323 1.860595 23 1 0 -0.230267 1.156002 1.860776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.371299 0.000000 3 C 2.371279 1.558646 0.000000 4 H 1.099048 2.990567 2.990677 0.000000 5 H 3.122334 1.103892 2.266915 3.905347 0.000000 6 H 3.122093 2.266930 1.103906 3.905318 2.515224 7 H 1.099773 3.154217 3.154122 1.857958 3.642078 8 O 1.439919 2.390902 1.450603 2.081416 3.148500 9 O 1.439933 1.450559 2.390782 2.081432 2.020656 10 C 4.540017 2.463222 2.856350 4.804567 2.802204 11 C 4.539897 2.855937 2.463144 4.804592 3.350148 12 C 3.448482 2.567744 1.597931 3.621569 3.397873 13 C 3.315870 2.971208 2.534978 3.014211 4.018161 14 C 3.315900 2.535194 2.971341 3.014027 3.503034 15 C 3.448599 1.598277 2.568136 3.621375 2.242310 16 H 5.473575 3.243606 3.819732 5.773639 3.284310 17 H 5.473391 3.819234 3.243389 5.773686 4.165068 18 H 4.027564 3.533567 2.236342 4.177565 4.299396 19 H 4.366934 4.002552 3.518471 3.943244 5.008403 20 H 4.366914 3.518794 4.002732 3.942930 4.383212 21 H 4.027478 2.236602 3.533855 4.177053 2.531494 22 H 2.812280 2.709718 3.308502 2.310153 3.679596 23 H 2.812381 3.308509 2.709549 2.310613 4.399381 6 7 8 9 10 6 H 0.000000 7 H 3.641656 0.000000 8 O 2.020680 2.059511 0.000000 9 O 3.148093 2.059497 2.317357 0.000000 10 C 3.350958 5.489305 4.168635 3.777460 0.000000 11 C 2.802459 5.489129 3.777342 4.168402 1.341092 12 C 2.242136 4.409921 2.534858 3.526052 2.402646 13 C 3.502905 4.392881 2.921075 3.479410 2.911323 14 C 4.018419 4.392970 3.479127 2.921650 2.531678 15 C 3.398485 4.410152 3.526204 2.535225 1.515232 16 H 4.166042 6.373795 5.168356 4.545598 1.079181 17 H 3.284385 6.373511 4.545413 5.168003 2.159852 18 H 2.531262 4.883525 2.852574 4.389371 3.353189 19 H 4.382954 5.430778 3.920124 4.558930 3.393752 20 H 5.008775 5.430828 4.558587 3.920763 2.895966 21 H 4.299926 4.883599 4.389411 2.852787 2.191620 22 H 4.399409 3.810200 3.407226 2.500760 3.465774 23 H 3.679387 3.810198 2.500124 3.407668 3.887536 11 12 13 14 15 11 C 0.000000 12 C 1.515264 0.000000 13 C 2.531661 1.548292 0.000000 14 C 2.911364 2.528227 1.540960 0.000000 15 C 2.402520 2.592238 2.528139 1.548270 0.000000 16 H 2.159859 3.440559 3.937742 3.388819 2.251935 17 H 1.079182 2.251898 3.388796 3.937798 3.440444 18 H 2.191597 1.105760 2.193715 3.494706 3.697540 19 H 2.895807 2.202807 1.101585 2.193750 3.302472 20 H 3.394004 3.302662 2.193753 1.101584 2.202887 21 H 3.353125 3.697525 3.494661 2.193741 1.105737 22 H 3.887480 3.266067 2.189040 1.108467 2.161733 23 H 3.465799 2.161782 1.108465 2.189040 3.266097 16 17 18 19 20 16 H 0.000000 17 H 2.610070 0.000000 18 H 4.318602 2.472875 0.000000 19 H 4.306472 3.528506 2.517737 0.000000 20 H 3.528669 4.306773 4.190036 2.335594 0.000000 21 H 2.473021 4.318569 4.802441 4.189977 2.517976 22 H 4.286769 4.940797 4.173441 2.920147 1.768112 23 H 4.940839 4.286760 2.512562 1.768123 2.920022 21 22 23 21 H 0.000000 22 H 2.512499 0.000000 23 H 4.173442 2.312325 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805635 1.1623405 1.0690020 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8293915064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000579 0.000000 0.000297 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.109846626624 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.24D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.60D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005021045 -0.000004704 -0.001751708 2 6 0.009023395 -0.000864500 0.009948947 3 6 0.008975254 0.000820131 0.009901645 4 1 0.000246692 0.000000904 -0.000126726 5 1 0.000280473 0.001218007 0.000104727 6 1 0.000280064 -0.001223608 0.000100862 7 1 0.000467945 -0.000000953 -0.000312714 8 8 0.005394221 -0.000357620 -0.001215002 9 8 0.005396082 0.000346017 -0.001198405 10 6 -0.003760129 0.000072085 0.001550279 11 6 -0.003736940 -0.000057060 0.001554893 12 6 -0.015698844 -0.001921705 -0.007691102 13 6 0.000275014 0.000052448 -0.002877907 14 6 0.000258677 -0.000045639 -0.002896980 15 6 -0.015797619 0.001964616 -0.007747617 16 1 0.000743287 -0.000332465 0.002504597 17 1 0.000745997 0.000332133 0.002502346 18 1 -0.001085295 -0.000068121 -0.000511915 19 1 0.001201629 0.000040608 -0.001828015 20 1 0.001203540 -0.000042672 -0.001835788 21 1 -0.001090256 0.000070761 -0.000515091 22 1 0.000828164 -0.000166725 0.001171749 23 1 0.000827602 0.000168063 0.001168924 ------------------------------------------------------------------- Cartesian Forces: Max 0.015797619 RMS 0.004094314 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 = 0.000006125 at pt 28 Maximum DWI gradient std dev = 0.005681681 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25721 NET REACTION COORDINATE UP TO THIS POINT = 3.86483 # 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 -2.306463 -0.000385 0.363157 2 6 0 -0.402341 -0.779453 -0.808144 3 6 0 -0.402643 0.779657 -0.807913 4 1 0 -2.185290 -0.000776 1.455497 5 1 0 -0.455272 -1.242753 -1.810857 6 1 0 -0.456060 1.243272 -1.810453 7 1 0 -3.346242 -0.000345 0.004524 8 8 0 -1.657015 1.158539 -0.189850 9 8 0 -1.656859 -1.158809 -0.190732 10 6 0 2.043761 -0.670284 -0.702271 11 6 0 2.043473 0.670718 -0.702330 12 6 0 0.846781 1.295438 -0.006516 13 6 0 0.725527 0.770593 1.446947 14 6 0 0.725717 -0.770643 1.446920 15 6 0 0.847155 -1.295287 -0.006587 16 1 0 2.778574 -1.309028 -1.166964 17 1 0 2.778013 1.309718 -1.167108 18 1 0 0.884729 2.401568 -0.012959 19 1 0 1.539488 1.167457 2.074904 20 1 0 1.539701 -1.167337 2.074955 21 1 0 0.885195 -2.401402 -0.013218 22 1 0 -0.218331 -1.159164 1.876648 23 1 0 -0.218572 1.158862 1.876789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.367399 0.000000 3 C 2.367362 1.559110 0.000000 4 H 1.099040 2.984848 2.984951 0.000000 5 H 3.113957 1.105839 2.258054 3.899299 0.000000 6 H 3.113720 2.258080 1.105839 3.899271 2.486025 7 H 1.099889 3.151824 3.151703 1.858260 3.632753 8 O 1.438994 2.390044 1.448794 2.080925 3.136567 9 O 1.439001 1.448767 2.389900 2.080948 2.018827 10 C 4.528615 2.450824 2.845765 4.794692 2.793179 11 C 4.528531 2.845382 2.450816 4.794743 3.336754 12 C 3.429106 2.551095 1.571409 3.607091 3.375411 13 C 3.310887 2.959757 2.521357 3.011302 4.007634 14 C 3.310885 2.521489 2.959881 3.011101 3.497246 15 C 3.429109 1.571565 2.551374 3.606823 2.225862 16 H 5.469134 3.244599 3.822521 5.764440 3.297992 17 H 5.469002 3.822060 3.244466 5.764532 4.169371 18 H 4.011801 3.522465 2.218078 4.165649 4.278915 19 H 4.368670 3.984109 3.497556 3.952519 4.988719 20 H 4.368639 3.497748 3.984270 3.952233 4.368654 21 H 4.011636 2.218192 3.522670 4.165094 2.524049 22 H 2.827316 2.717747 3.316604 2.321240 3.696054 23 H 2.827406 3.316580 2.717592 2.321686 4.407098 6 7 8 9 10 6 H 0.000000 7 H 3.632337 0.000000 8 O 2.018868 2.057736 0.000000 9 O 3.136145 2.057712 2.317347 0.000000 10 C 3.337495 5.477272 4.159677 3.767614 0.000000 11 C 2.793461 5.477134 3.767522 4.159490 1.341002 12 C 2.225827 4.388692 2.514229 3.510765 2.404350 13 C 3.497174 4.387964 2.916524 3.475679 2.903963 14 C 4.007858 4.388019 3.475366 2.917061 2.523159 15 C 3.375882 4.388801 3.510800 2.514482 1.518707 16 H 4.170273 6.371688 5.168955 4.544080 1.078835 17 H 3.298112 6.371459 4.543937 5.168658 2.162315 18 H 2.523955 4.865244 2.834938 4.378076 3.354814 19 H 4.368520 5.433285 3.917502 4.556452 3.368127 20 H 4.989037 5.433322 4.556098 3.918087 2.866029 21 H 4.279330 4.865229 4.378037 2.835064 2.194046 22 H 4.407145 3.825118 3.422275 2.518615 3.465096 23 H 3.695847 3.825108 2.517958 3.422705 3.887863 11 12 13 14 15 11 C 0.000000 12 C 1.518718 0.000000 13 C 2.523162 1.550071 0.000000 14 C 2.904011 2.528997 1.541236 0.000000 15 C 2.404249 2.590725 2.528916 1.550058 0.000000 16 H 2.162325 3.444083 3.920759 3.366967 2.253230 17 H 1.078837 2.253183 3.366992 3.920837 3.443991 18 H 2.194029 1.106800 2.194709 3.495634 3.697051 19 H 2.865970 2.197392 1.101982 2.193814 3.298036 20 H 3.368315 3.298169 2.193820 1.101982 2.197455 21 H 3.354758 3.697045 3.495587 2.194723 1.106789 22 H 3.887847 3.271978 2.190770 1.107629 2.168033 23 H 3.465111 2.168057 1.107629 2.190767 3.271961 16 17 18 19 20 16 H 0.000000 17 H 2.618746 0.000000 18 H 4.322835 2.471583 0.000000 19 H 4.263569 3.473446 2.512153 0.000000 20 H 3.473460 4.263823 4.186341 2.334794 0.000000 21 H 2.471699 4.322804 4.802970 4.186300 2.512322 22 H 4.274047 4.933347 4.179254 2.922738 1.769200 23 H 4.933336 4.274060 2.516494 1.769209 2.922669 21 22 23 21 H 0.000000 22 H 2.516450 0.000000 23 H 4.179224 2.318026 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882617 1.1700556 1.0735951 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3892204605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000777 -0.000001 0.000347 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112024914664 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.18D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003568983 -0.000004539 -0.001014237 2 6 0.002283263 0.000371982 0.003046067 3 6 0.002279902 -0.000391340 0.003032434 4 1 0.000239027 0.000000595 -0.000079743 5 1 0.000131327 0.000650630 -0.000054825 6 1 0.000132293 -0.000654180 -0.000056315 7 1 0.000329943 -0.000000775 -0.000181249 8 8 0.003720678 0.000245390 -0.000503718 9 8 0.003720315 -0.000260837 -0.000485507 10 6 -0.002986948 -0.000133648 0.002437889 11 6 -0.002962376 0.000146398 0.002444819 12 6 -0.007448011 0.000624948 -0.003117019 13 6 0.001085742 0.000203672 -0.002088292 14 6 0.001072494 -0.000196512 -0.002103462 15 6 -0.007497085 -0.000602667 -0.003141587 16 1 0.000338128 -0.000034106 0.001711207 17 1 0.000341692 0.000033571 0.001710580 18 1 -0.000729092 0.000084644 -0.000311759 19 1 0.000825581 -0.000122633 -0.001219574 20 1 0.000826271 0.000121459 -0.001225760 21 1 -0.000732063 -0.000083277 -0.000313489 22 1 0.000730344 -0.000130027 0.000757594 23 1 0.000729593 0.000131251 0.000755945 ------------------------------------------------------------------- Cartesian Forces: Max 0.007497085 RMS 0.001938200 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 = 0.000004004 at pt 33 Maximum DWI gradient std dev = 0.012367265 at pt 37 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25548 NET REACTION COORDINATE UP TO THIS POINT = 4.12031 # 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 -2.299212 -0.000395 0.361702 2 6 0 -0.400858 -0.778719 -0.806650 3 6 0 -0.401141 0.778893 -0.806427 4 1 0 -2.177967 -0.000762 1.454001 5 1 0 -0.454305 -1.231582 -1.815328 6 1 0 -0.455041 1.232045 -1.814943 7 1 0 -3.338630 -0.000361 0.001848 8 8 0 -1.651774 1.159489 -0.190192 9 8 0 -1.651622 -1.159793 -0.191036 10 6 0 2.037265 -0.670454 -0.694481 11 6 0 2.037037 0.670916 -0.694518 12 6 0 0.833549 1.298361 -0.011623 13 6 0 0.729629 0.771105 1.442531 14 6 0 0.729790 -0.771135 1.442472 15 6 0 0.833836 -1.298172 -0.011737 16 1 0 2.788987 -1.310220 -1.129391 17 1 0 2.788530 1.310899 -1.129512 18 1 0 0.867393 2.404992 -0.019802 19 1 0 1.562693 1.163890 2.049066 20 1 0 1.562925 -1.163796 2.048996 21 1 0 0.867799 -2.404795 -0.020094 22 1 0 -0.200795 -1.162844 1.895399 23 1 0 -0.201035 1.162575 1.895507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.361056 0.000000 3 C 2.361035 1.557612 0.000000 4 H 1.099008 2.978905 2.979011 0.000000 5 H 3.107887 1.106965 2.250048 3.895438 0.000000 6 H 3.107677 2.250058 1.106958 3.895418 2.463627 7 H 1.099948 3.144840 3.144739 1.859002 3.624550 8 O 1.438434 2.387774 1.445227 2.080008 3.129252 9 O 1.438435 1.445203 2.387658 2.080033 2.019170 10 C 4.513261 2.443101 2.838831 4.778351 2.789100 11 C 4.513237 2.838546 2.443132 4.778445 3.329038 12 C 3.411792 2.543637 1.557569 3.592353 3.363410 13 C 3.307156 2.956141 2.517243 3.008326 4.003261 14 C 3.307107 2.517334 2.956203 3.008099 3.496763 15 C 3.411696 1.557622 2.543796 3.592021 2.217359 16 H 5.461572 3.249887 3.826959 5.749715 3.315967 17 H 5.461531 3.826609 3.249833 5.749877 4.177383 18 H 3.994849 3.516192 2.207296 4.151381 4.265614 19 H 4.372307 3.972956 3.486934 3.962708 4.973943 20 H 4.372250 3.487039 3.973039 3.962441 4.359680 21 H 3.994605 2.207325 3.516305 4.150785 2.519375 22 H 2.847256 2.736539 3.333218 2.335482 3.720011 23 H 2.847350 3.333197 2.736366 2.335924 4.423395 6 7 8 9 10 6 H 0.000000 7 H 3.624174 0.000000 8 O 2.019220 2.056116 0.000000 9 O 3.128860 2.056084 2.319282 0.000000 10 C 3.329643 5.462064 4.148736 3.755103 0.000000 11 C 2.789385 5.461990 3.755047 4.148637 1.341370 12 C 2.217391 4.369661 2.495597 3.500112 2.406545 13 C 3.496718 4.384229 2.913367 3.473797 2.890471 14 C 4.003412 4.384237 3.473435 2.913851 2.507229 15 C 3.363741 4.369665 3.500029 2.495756 1.519345 16 H 4.178135 6.367348 5.167390 4.541162 1.078672 17 H 3.316140 6.367218 4.541095 5.167205 2.163194 18 H 2.519358 4.845288 2.815406 4.368346 3.358893 19 H 4.359640 5.437790 3.917537 4.555149 3.334230 20 H 4.974160 5.437798 4.554768 3.918044 2.827552 21 H 4.265910 4.845186 4.368215 2.815446 2.197814 22 H 4.423434 3.844856 3.442130 2.541283 3.458155 23 H 3.719782 3.844850 2.540628 3.442565 3.883042 11 12 13 14 15 11 C 0.000000 12 C 1.519347 0.000000 13 C 2.507255 1.550277 0.000000 14 C 2.890524 2.531397 1.542240 0.000000 15 C 2.406489 2.596533 2.531336 1.550264 0.000000 16 H 2.163202 3.446424 3.897134 3.338470 2.252090 17 H 1.078675 2.252062 3.338541 3.897227 3.446375 18 H 2.197801 1.107179 2.197040 3.499280 3.703325 19 H 2.827593 2.190017 1.102797 2.192261 3.292399 20 H 3.334339 3.292470 2.192265 1.102800 2.190034 21 H 3.358863 3.703324 3.499243 2.197042 1.107175 22 H 3.883070 3.280873 2.193385 1.106602 2.173923 23 H 3.458168 2.173924 1.106604 2.193379 3.280825 16 17 18 19 20 16 H 0.000000 17 H 2.621119 0.000000 18 H 4.327414 2.473715 0.000000 19 H 4.210416 3.409934 2.510776 0.000000 20 H 3.409811 4.210598 4.183293 2.327687 0.000000 21 H 2.473782 4.327401 4.809787 4.183278 2.510859 22 H 4.255569 4.919914 4.187896 2.923559 1.770396 23 H 4.919853 4.255613 2.520625 1.770401 2.923545 21 22 23 21 H 0.000000 22 H 2.520605 0.000000 23 H 4.187847 2.325419 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929126 1.1775805 1.0774883 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8294307195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000967 0.000000 0.000390 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113075618618 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001686726 -0.000002486 -0.000131331 2 6 -0.000420807 0.000177546 -0.000912612 3 6 -0.000409212 -0.000181365 -0.000909120 4 1 0.000183257 0.000000293 -0.000014981 5 1 -0.000032781 0.000138624 -0.000114578 6 1 -0.000031049 -0.000139181 -0.000114326 7 1 0.000138235 -0.000000235 0.000000461 8 8 0.001384952 0.000452145 0.000023361 9 8 0.001382255 -0.000466134 0.000039720 10 6 -0.001355885 -0.000170736 0.002457051 11 6 -0.001339718 0.000178006 0.002465593 12 6 -0.002612455 0.001049336 -0.000900176 13 6 0.001480684 0.000224420 -0.000920182 14 6 0.001473667 -0.000218600 -0.000927187 15 6 -0.002628063 -0.001042492 -0.000907843 16 1 0.000021394 0.000148483 0.000817216 17 1 0.000023748 -0.000149003 0.000818699 18 1 -0.000338688 0.000082298 -0.000119545 19 1 0.000349186 -0.000134063 -0.000569164 20 1 0.000348435 0.000134005 -0.000571739 21 1 -0.000339654 -0.000081888 -0.000120013 22 1 0.000518108 -0.000020367 0.000305359 23 1 0.000517665 0.000021391 0.000305337 ------------------------------------------------------------------- Cartesian Forces: Max 0.002628063 RMS 0.000869328 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 = 0.000000692 at pt 31 Maximum DWI gradient std dev = 0.025747295 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25137 NET REACTION COORDINATE UP TO THIS POINT = 4.37169 # 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 -2.292735 -0.000403 0.363205 2 6 0 -0.403923 -0.778511 -0.813190 3 6 0 -0.404159 0.778670 -0.812950 4 1 0 -2.165973 -0.000741 1.454906 5 1 0 -0.458366 -1.229223 -1.822834 6 1 0 -0.459000 1.229682 -1.822431 7 1 0 -3.333628 -0.000370 0.007622 8 8 0 -1.649198 1.160662 -0.190412 9 8 0 -1.649052 -1.161013 -0.191189 10 6 0 2.033056 -0.670678 -0.681927 11 6 0 2.032894 0.671166 -0.681909 12 6 0 0.823238 1.301896 -0.015735 13 6 0 0.737221 0.771718 1.438605 14 6 0 0.737351 -0.771718 1.438514 15 6 0 0.823467 -1.301682 -0.015891 16 1 0 2.797894 -1.308490 -1.095827 17 1 0 2.797570 1.309167 -1.095826 18 1 0 0.851633 2.408637 -0.025691 19 1 0 1.585203 1.160694 2.027702 20 1 0 1.585408 -1.160616 2.027559 21 1 0 0.852004 -2.408416 -0.026005 22 1 0 -0.181548 -1.164766 1.911347 23 1 0 -0.181759 1.164548 1.911470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.357322 0.000000 3 C 2.357332 1.557182 0.000000 4 H 1.099036 2.975569 2.975675 0.000000 5 H 3.107036 1.107016 2.248208 3.894697 0.000000 6 H 3.106879 2.248208 1.107011 3.894694 2.458905 7 H 1.099954 3.140448 3.140387 1.859584 3.623228 8 O 1.438299 2.387249 1.443465 2.079180 3.129606 9 O 1.438296 1.443447 2.387198 2.079199 2.021052 10 C 4.500448 2.442892 2.838625 4.758856 2.796574 11 C 4.500481 2.838463 2.442940 4.758983 3.334601 12 C 3.398363 2.543610 1.554291 3.577015 3.363730 13 C 3.306553 2.962432 2.524341 3.004246 4.008763 14 C 3.306454 2.524426 2.962404 3.003991 3.503633 15 C 3.398199 1.554310 2.543666 3.576652 2.216617 16 H 5.454756 3.257667 3.832675 5.732052 3.337372 17 H 5.454810 3.832472 3.257685 5.732264 4.192027 18 H 3.980171 3.514895 2.203084 4.135604 4.263783 19 H 4.376883 3.973387 3.488955 3.968419 4.971368 20 H 4.376776 3.489026 3.973374 3.968136 4.359730 21 H 3.979874 2.203090 3.514932 4.134995 2.517173 22 H 2.865239 2.760751 3.353847 2.345471 3.744982 23 H 2.865389 3.353895 2.760584 2.345944 4.444286 6 7 8 9 10 6 H 0.000000 7 H 3.622929 0.000000 8 O 2.021094 2.055364 0.000000 9 O 3.129313 2.055339 2.321675 0.000000 10 C 3.335035 5.452164 4.141785 3.746888 0.000000 11 C 2.796831 5.452153 3.746862 4.141788 1.341843 12 C 2.216642 4.356143 2.482619 3.494127 2.408011 13 C 3.503575 4.383566 2.915471 3.476489 2.873386 14 C 4.008818 4.383526 3.476077 2.915888 2.487032 15 C 3.363943 4.356077 3.493948 2.482714 1.518182 16 H 4.192568 6.365873 5.166538 4.540423 1.078469 17 H 3.337592 6.365852 4.540437 5.166488 2.162309 18 H 2.517135 4.829165 2.799773 4.361561 3.362823 19 H 4.359708 5.442766 3.921910 4.557873 3.300996 20 H 4.971474 5.442723 4.557456 3.922318 2.789577 21 H 4.263993 4.829010 4.361349 2.799746 2.201103 22 H 4.444261 3.862072 3.461070 2.564028 3.445817 23 H 3.744746 3.862118 2.563455 3.461554 3.872875 11 12 13 14 15 11 C 0.000000 12 C 1.518181 0.000000 13 C 2.487058 1.550353 0.000000 14 C 2.873419 2.534185 1.543436 0.000000 15 C 2.407991 2.603579 2.534164 1.550346 0.000000 16 H 2.162311 3.446734 3.872594 3.310113 2.250482 17 H 1.078472 2.250474 3.310171 3.872656 3.446720 18 H 2.201091 1.107149 2.199263 3.503086 3.710439 19 H 2.789633 2.185444 1.103363 2.190938 3.289348 20 H 3.301043 3.289365 2.190936 1.103366 2.185438 21 H 3.362817 3.710438 3.503072 2.199260 1.107148 22 H 3.872902 3.287501 2.194901 1.105637 2.177853 23 H 3.445828 2.177844 1.105640 2.194897 3.287475 16 17 18 19 20 16 H 0.000000 17 H 2.617657 0.000000 18 H 4.330144 2.478042 0.000000 19 H 4.162201 3.353848 2.512351 0.000000 20 H 3.353734 4.162295 4.182562 2.321309 0.000000 21 H 2.478073 4.330147 4.817053 4.182564 2.512372 22 H 4.235661 4.902915 4.193899 2.922792 1.770778 23 H 4.902865 4.235699 2.523539 1.770785 2.922797 21 22 23 21 H 0.000000 22 H 2.523534 0.000000 23 H 4.193870 2.329314 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944365 1.1819565 1.0791385 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0038329773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000895 0.000001 0.000422 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113526151227 A.U. after 10 cycles NFock= 9 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 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000539907 -0.000000463 0.000396248 2 6 -0.000356552 0.000021669 -0.000707748 3 6 -0.000352134 -0.000022885 -0.000706124 4 1 0.000124803 0.000000258 0.000017196 5 1 -0.000043698 -0.000001849 -0.000051742 6 1 -0.000042795 0.000001857 -0.000051674 7 1 0.000026409 -0.000000068 0.000105905 8 8 0.000010178 0.000054796 -0.000139934 9 8 0.000010530 -0.000059930 -0.000129708 10 6 -0.000068134 -0.000077774 0.001126710 11 6 -0.000062507 0.000080455 0.001132860 12 6 -0.000739394 0.000186809 -0.000369703 13 6 0.000682510 0.000097272 -0.000242529 14 6 0.000679336 -0.000094896 -0.000245642 15 6 -0.000743131 -0.000184876 -0.000373539 16 1 -0.000024806 0.000079473 0.000303466 17 1 -0.000024578 -0.000080178 0.000305171 18 1 -0.000099284 0.000001031 -0.000039971 19 1 0.000056151 -0.000044262 -0.000200061 20 1 0.000055566 0.000044135 -0.000200561 21 1 -0.000099440 -0.000000983 -0.000040138 22 1 0.000235392 0.000021498 0.000055537 23 1 0.000235670 -0.000021088 0.000055981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132860 RMS 0.000325130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038561675 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25376 NET REACTION COORDINATE UP TO THIS POINT = 4.62544 # 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 -2.282684 -0.000391 0.375408 2 6 0 -0.407208 -0.778404 -0.819359 3 6 0 -0.407409 0.778547 -0.819116 4 1 0 -2.129063 -0.000663 1.463984 5 1 0 -0.462062 -1.229977 -1.828482 6 1 0 -0.462564 1.230417 -1.828086 7 1 0 -3.331963 -0.000391 0.044944 8 8 0 -1.652523 1.159714 -0.195926 9 8 0 -1.652347 -1.160081 -0.196556 10 6 0 2.034311 -0.670751 -0.670976 11 6 0 2.034184 0.671272 -0.670886 12 6 0 0.817340 1.302537 -0.019350 13 6 0 0.741284 0.772016 1.435726 14 6 0 0.741382 -0.772031 1.435594 15 6 0 0.817557 -1.302317 -0.019563 16 1 0 2.807658 -1.307967 -1.069296 17 1 0 2.807414 1.308684 -1.069126 18 1 0 0.842648 2.409322 -0.030773 19 1 0 1.596625 1.159616 2.015388 20 1 0 1.596759 -1.159613 2.015215 21 1 0 0.843039 -2.409096 -0.031149 22 1 0 -0.170889 -1.165958 1.918816 23 1 0 -0.171033 1.165745 1.919029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.355883 0.000000 3 C 2.355905 1.556951 0.000000 4 H 1.099363 2.963667 2.963749 0.000000 5 H 3.111860 1.106913 2.248549 3.889786 0.000000 6 H 3.111770 2.248545 1.106910 3.889795 2.460394 7 H 1.100087 3.147462 3.147437 1.860280 3.641145 8 O 1.438530 2.386583 1.443593 2.080593 3.129386 9 O 1.438523 1.443583 2.386573 2.080602 2.021100 10 C 4.492298 2.448391 2.843309 4.726600 2.807923 11 C 4.492351 2.843237 2.448440 4.726711 3.344551 12 C 3.385794 2.543589 1.553770 3.546815 3.365034 13 C 3.296251 2.967869 2.530583 2.972663 4.013860 14 C 3.296119 2.530635 2.967782 2.972418 3.508872 15 C 3.385633 1.553772 2.543584 3.546517 2.216945 16 H 5.450551 3.267762 3.840935 5.700681 3.357605 17 H 5.450638 3.840848 3.267819 5.700863 4.208432 18 H 3.967291 3.513631 2.200808 4.107723 4.263628 19 H 4.368546 3.975809 3.492245 3.940944 4.972291 20 H 4.368392 3.492279 3.975750 3.940656 4.360929 21 H 3.967026 2.200807 3.513628 4.107233 2.514760 22 H 2.863623 2.775544 3.366499 2.323625 3.759138 23 H 2.863863 3.366640 2.775470 2.324103 4.457356 6 7 8 9 10 6 H 0.000000 7 H 3.640959 0.000000 8 O 2.021125 2.055330 0.000000 9 O 3.129210 2.055314 2.319795 0.000000 10 C 3.344806 5.455164 4.143551 3.749129 0.000000 11 C 2.808115 5.455189 3.749129 4.143592 1.342023 12 C 2.216953 4.349537 2.480282 3.492169 2.408215 13 C 3.508825 4.372897 2.922826 3.482358 2.862112 14 C 4.013838 4.372811 3.481993 2.923087 2.473774 15 C 3.365146 4.349447 3.491990 2.480320 1.517795 16 H 4.208742 6.375440 5.171599 4.546998 1.078318 17 H 3.357813 6.375483 4.547055 5.171620 2.162030 18 H 2.514703 4.820770 2.795474 4.358110 3.364040 19 H 4.360913 5.433162 3.930251 4.563936 3.279994 20 H 4.972326 5.433053 4.563579 3.930474 2.765151 21 H 4.263759 4.820611 4.357910 2.795416 2.202351 22 H 4.457237 3.855170 3.475072 2.582548 3.437318 23 H 3.758996 3.855328 2.582225 3.475553 3.865796 11 12 13 14 15 11 C 0.000000 12 C 1.517796 0.000000 13 C 2.473774 1.550640 0.000000 14 C 2.862118 2.535047 1.544047 0.000000 15 C 2.408206 2.604853 2.535063 1.550641 0.000000 16 H 2.162031 3.446517 3.856341 3.291078 2.249993 17 H 1.078320 2.249992 3.291077 3.856356 3.446511 18 H 2.202345 1.107134 2.200379 3.504496 3.711741 19 H 2.765141 2.183545 1.103562 2.190630 3.287717 20 H 3.280034 3.287725 2.190625 1.103563 2.183539 21 H 3.364039 3.711741 3.504504 2.200375 1.107133 22 H 3.865788 3.290372 2.195719 1.104953 2.180122 23 H 3.437317 2.180116 1.104955 2.195720 3.290407 16 17 18 19 20 16 H 0.000000 17 H 2.616651 0.000000 18 H 4.331054 2.479897 0.000000 19 H 4.131687 3.316995 2.513369 0.000000 20 H 3.317000 4.131748 4.182350 2.319229 0.000000 21 H 2.479912 4.331057 4.818418 4.182333 2.513345 22 H 4.221459 4.891006 4.196520 2.922623 1.770286 23 H 4.891005 4.221451 2.525027 1.770292 2.922607 21 22 23 21 H 0.000000 22 H 2.525035 0.000000 23 H 4.196549 2.331704 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9961964 1.1829143 1.0794753 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0517578596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000868 0.000000 0.000797 Rot= 1.000000 -0.000001 -0.000175 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) = -0.113645808663 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.35D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285108 0.000001369 0.000316537 2 6 -0.000019936 -0.000001074 -0.000067777 3 6 -0.000019607 0.000000941 -0.000068203 4 1 0.000068926 0.000000342 -0.000163467 5 1 0.000001751 0.000000021 -0.000005353 6 1 0.000001997 -0.000000102 -0.000005435 7 1 0.000182873 0.000000116 0.000129081 8 8 -0.000184563 -0.000140993 -0.000151107 9 8 -0.000182822 0.000140448 -0.000146880 10 6 0.000036723 -0.000034672 0.000073140 11 6 0.000036825 0.000036042 0.000073739 12 6 -0.000008671 -0.000009751 -0.000024468 13 6 -0.000041614 0.000017440 0.000011349 14 6 -0.000041630 -0.000018739 0.000010584 15 6 -0.000008157 0.000009651 -0.000025486 16 1 -0.000052973 0.000035031 0.000050363 17 1 -0.000053615 -0.000035497 0.000050851 18 1 -0.000000241 -0.000007601 -0.000000797 19 1 -0.000028351 -0.000008578 -0.000017358 20 1 -0.000028209 0.000008366 -0.000017293 21 1 -0.000000129 0.000007515 -0.000000968 22 1 0.000027998 0.000006475 -0.000010541 23 1 0.000028317 -0.000006751 -0.000010511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316537 RMS 0.000082024 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 = 0.000000233 at pt 16 Maximum DWI gradient std dev = 0.137727146 at pt 54 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22576 NET REACTION COORDINATE UP TO THIS POINT = 4.85121 # 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 -2.266967 -0.000330 0.392261 2 6 0 -0.407172 -0.778675 -0.822563 3 6 0 -0.407353 0.778796 -0.822357 4 1 0 -2.075522 -0.000488 1.475197 5 1 0 -0.460113 -1.230774 -1.831454 6 1 0 -0.460453 1.231148 -1.831126 7 1 0 -3.326971 -0.000393 0.097982 8 8 0 -1.656093 1.157712 -0.204613 9 8 0 -1.655859 -1.158042 -0.204996 10 6 0 2.034296 -0.670729 -0.667601 11 6 0 2.034155 0.671312 -0.667461 12 6 0 0.815440 1.302469 -0.019407 13 6 0 0.737900 0.772006 1.435671 14 6 0 0.738043 -0.772139 1.435500 15 6 0 0.815705 -1.302273 -0.019692 16 1 0 2.808798 -1.307919 -1.063325 17 1 0 2.808524 1.308747 -1.063053 18 1 0 0.840696 2.409259 -0.030749 19 1 0 1.593349 1.159193 2.015528 20 1 0 1.593555 -1.159294 2.015285 21 1 0 0.841184 -2.409056 -0.031270 22 1 0 -0.173441 -1.167027 1.919023 23 1 0 -0.173652 1.166620 1.919291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353817 0.000000 3 C 2.353826 1.557470 0.000000 4 H 1.099728 2.944260 2.944287 0.000000 5 H 3.118272 1.106823 2.249317 3.880346 0.000000 6 H 3.118249 2.249316 1.106823 3.880353 2.461921 7 H 1.100094 3.158853 3.158849 1.860872 3.668165 8 O 1.438918 2.385636 1.443793 2.083052 3.127594 9 O 1.438911 1.443789 2.385632 2.083050 2.020016 10 C 4.480358 2.448762 2.843716 4.683098 2.808964 11 C 4.480376 2.843694 2.448777 4.683134 3.345771 12 C 3.371645 2.543816 1.553765 3.505595 3.365690 13 C 3.273291 2.969078 2.531865 2.917817 4.015031 14 C 3.273243 2.531879 2.969048 2.917733 3.509831 15 C 3.371591 1.553765 2.543814 3.505499 2.217049 16 H 5.439845 3.268108 3.841363 5.657742 3.358832 17 H 5.439874 3.841336 3.268126 5.657801 4.209939 18 H 3.955076 3.513840 2.200609 4.071742 4.264327 19 H 4.345288 3.976453 3.493008 3.885541 4.972717 20 H 4.345231 3.493016 3.976435 3.885441 4.361200 21 H 3.954989 2.200609 3.513838 4.071585 2.514435 22 H 2.841660 2.778802 3.369882 2.275017 3.761957 23 H 2.841753 3.369936 2.778787 2.275186 4.460678 6 7 8 9 10 6 H 0.000000 7 H 3.668116 0.000000 8 O 2.020023 2.055384 0.000000 9 O 3.127542 2.055374 2.315754 0.000000 10 C 3.345847 5.456982 4.144457 3.750830 0.000000 11 C 2.809021 5.456992 3.750833 4.144468 1.342041 12 C 2.217051 4.344053 2.482686 3.492259 2.408169 13 C 3.509818 4.348470 2.927542 3.485249 2.861098 14 C 4.015021 4.348434 3.485137 2.927613 2.472568 15 C 3.365723 4.344019 3.492206 2.482694 1.517762 16 H 4.210033 6.380119 5.172231 4.548885 1.078175 17 H 3.358893 6.380137 4.548905 5.172236 2.161975 18 H 2.514416 4.815853 2.798313 4.357613 3.364014 19 H 4.361195 5.406586 3.935467 4.567019 3.277535 20 H 4.972729 5.406540 4.566911 3.935523 2.762396 21 H 4.264366 4.815794 4.357553 2.798292 2.202321 22 H 4.460631 3.823868 3.480301 2.590193 3.436720 23 H 3.761920 3.823938 2.590112 3.480458 3.865604 11 12 13 14 15 11 C 0.000000 12 C 1.517762 0.000000 13 C 2.472566 1.550695 0.000000 14 C 2.861102 2.535102 1.544145 0.000000 15 C 2.408166 2.604742 2.535107 1.550696 0.000000 16 H 2.161975 3.446356 3.854827 3.289258 2.249805 17 H 1.078176 2.249805 3.289255 3.854834 3.446354 18 H 2.202319 1.107137 2.200353 3.504528 3.711633 19 H 2.762385 2.183261 1.103603 2.190439 3.287197 20 H 3.277556 3.287204 2.190438 1.103604 2.183260 21 H 3.364013 3.711633 3.504531 2.200352 1.107136 22 H 3.865601 3.291475 2.196365 1.104778 2.180668 23 H 3.436718 2.180666 1.104778 2.196366 3.291491 16 17 18 19 20 16 H 0.000000 17 H 2.616666 0.000000 18 H 4.330942 2.479743 0.000000 19 H 4.128353 3.313107 2.513246 0.000000 20 H 3.313117 4.128382 4.181821 2.318487 0.000000 21 H 2.479747 4.330942 4.818315 4.181810 2.513236 22 H 4.219953 4.890230 4.197607 2.922698 1.769633 23 H 4.890230 4.219946 2.525017 1.769635 2.922689 21 22 23 21 H 0.000000 22 H 2.525023 0.000000 23 H 4.197622 2.333647 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947552 1.1846848 1.0819991 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1613229864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000547 -0.000001 0.000828 Rot= 1.000000 -0.000001 -0.000216 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670910695 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002530 0.000002021 -0.000022300 2 6 -0.000028998 -0.000007567 -0.000012465 3 6 -0.000029420 0.000007988 -0.000012719 4 1 -0.000035315 0.000000440 -0.000361594 5 1 0.000003440 0.000003656 0.000000010 6 1 0.000003545 -0.000003765 0.000000105 7 1 0.000365990 0.000000356 0.000085403 8 8 -0.000131275 -0.000210962 0.000150845 9 8 -0.000130340 0.000208325 0.000150967 10 6 -0.000001049 -0.000001092 0.000008563 11 6 -0.000001115 0.000001360 0.000008775 12 6 -0.000006620 -0.000000134 -0.000001922 13 6 0.000005907 0.000003319 0.000000328 14 6 0.000006012 -0.000003840 0.000000202 15 6 -0.000006259 0.000000024 -0.000002117 16 1 -0.000002078 0.000001209 0.000002265 17 1 -0.000002134 -0.000001212 0.000002331 18 1 0.000000000 -0.000000557 0.000000014 19 1 -0.000000682 -0.000000235 0.000000018 20 1 -0.000000648 0.000000209 -0.000000009 21 1 0.000000054 0.000000539 -0.000000021 22 1 -0.000005706 -0.000000167 0.000001626 23 1 -0.000005840 0.000000085 0.000001696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365990 RMS 0.000080222 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 = 0.000000659 at pt 37 Maximum DWI gradient std dev = 0.557157459 at pt 271 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25180 NET REACTION COORDINATE UP TO THIS POINT = 5.10301 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000245 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 -2.342558 -0.000382 0.379397 2 6 0 -0.622405 -0.692993 -0.987112 3 6 0 -0.622387 0.693479 -0.986573 4 1 0 -2.198420 -0.000883 1.467380 5 1 0 -0.332189 -1.422948 -1.718525 6 1 0 -0.332995 1.423729 -1.718091 7 1 0 -3.384610 -0.000340 0.032951 8 8 0 -1.678065 1.165237 -0.178242 9 8 0 -1.677885 -1.165497 -0.179171 10 6 0 2.040966 -0.708695 -0.680381 11 6 0 2.040646 0.709036 -0.680455 12 6 0 1.129847 1.358537 0.126817 13 6 0 0.722150 0.770330 1.453067 14 6 0 0.722406 -0.770403 1.453098 15 6 0 1.130674 -1.358564 0.127046 16 1 0 2.629928 -1.245312 -1.417524 17 1 0 2.629452 1.245888 -1.417530 18 1 0 0.954090 2.429513 0.028740 19 1 0 1.439298 1.141487 2.215885 20 1 0 1.439502 -1.141279 2.216116 21 1 0 0.954980 -2.429503 0.028786 22 1 0 -0.269092 -1.161054 1.757152 23 1 0 -0.269394 1.160716 1.757284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.303473 0.000000 3 C 2.303542 1.386472 0.000000 4 H 1.097489 2.997895 2.997983 0.000000 5 H 3.235206 1.073325 2.258149 3.956651 0.000000 6 H 3.235103 2.258008 1.073374 3.956837 2.846677 7 H 1.098133 3.024908 3.025010 1.861353 3.795886 8 O 1.452991 2.285106 1.410819 2.082950 3.298873 9 O 1.453026 1.410697 2.285118 2.082886 2.060774 10 C 4.565099 2.681022 3.025442 4.804818 2.686962 11 C 4.564980 3.025155 2.680615 4.804879 3.354593 12 C 3.737387 2.918905 2.179969 3.836991 3.644105 13 C 3.337544 3.147001 2.786670 3.020713 3.997636 14 C 3.337630 2.787317 3.146969 3.020528 3.405463 15 C 3.737872 2.181197 2.919633 3.837012 2.355897 16 H 5.431795 3.326857 3.810798 5.760574 2.982665 17 H 5.431668 3.810393 3.326460 5.760685 3.998074 18 H 4.110382 3.642435 2.555377 4.232591 4.421414 19 H 4.356488 4.227898 3.834969 3.885648 5.019370 20 H 4.356508 3.835765 4.227877 3.885304 4.324307 21 H 4.110635 2.556494 3.643084 4.232219 2.392290 22 H 2.746749 2.806225 3.330486 2.269862 3.486101 23 H 2.746767 3.330550 2.805649 2.270352 4.331341 6 7 8 9 10 6 H 0.000000 7 H 3.795586 0.000000 8 O 2.060865 2.077371 0.000000 9 O 3.298650 2.077377 2.330735 0.000000 10 C 3.355557 5.517924 4.194634 3.780176 0.000000 11 C 2.687311 5.517749 3.780099 4.194357 1.417732 12 C 2.355386 4.715473 2.831042 3.787841 2.398991 13 C 3.405364 4.413178 2.928849 3.488810 2.911767 14 C 3.998065 4.413319 3.488586 2.929471 2.508813 15 C 3.645273 4.716081 3.788376 2.831793 1.379456 16 H 3.999129 6.310982 5.089732 4.482983 1.085455 17 H 2.982961 6.310778 4.482972 5.089348 2.170276 18 H 2.391570 4.972778 2.927366 4.460338 3.395954 19 H 4.323985 5.416554 3.930694 4.557993 3.489059 20 H 5.019860 5.416641 4.557652 3.931423 2.989746 21 H 4.422426 4.973217 4.460711 2.927957 2.154870 22 H 4.331570 3.745207 3.338051 2.394591 3.388593 23 H 3.485893 3.745123 2.393874 3.338409 3.843784 11 12 13 14 15 11 C 0.000000 12 C 1.379527 0.000000 13 C 2.508805 1.507031 0.000000 14 C 2.911795 2.541145 1.540733 0.000000 15 C 2.398975 2.717102 2.541144 1.506994 0.000000 16 H 2.170254 3.378648 3.992833 3.479174 2.155524 17 H 1.085441 2.155577 3.479121 3.992839 3.378642 18 H 2.154901 1.089724 2.198952 3.510262 3.793465 19 H 2.989551 2.122987 1.110833 2.179702 3.272423 20 H 3.489293 3.272635 2.179698 1.110843 2.122923 21 H 3.395898 3.793342 3.510230 2.198947 1.089695 22 H 3.843704 3.311097 2.192093 1.108208 2.157684 23 H 3.388639 2.157645 1.108201 2.192127 3.311290 16 17 18 19 20 16 H 0.000000 17 H 2.491200 0.000000 18 H 4.290041 2.509881 0.000000 19 H 4.507335 3.824797 2.584190 0.000000 20 H 3.825085 4.507542 4.215542 2.282766 0.000000 21 H 2.509894 4.290010 4.859016 4.215441 2.584318 22 H 4.299997 4.926818 4.168423 2.903572 1.769275 23 H 4.926910 4.300001 2.468729 1.769269 2.903452 21 22 23 21 H 0.000000 22 H 2.468717 0.000000 23 H 4.168510 2.321771 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8962233 1.0946438 1.0205129 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2041154779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= -0.006329 0.000000 -0.004122 Rot= 1.000000 0.000003 0.000281 -0.000001 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) = -0.643456813310E-02 A.U. after 18 cycles NFock= 17 Conv=0.77D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=8.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=4.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=5.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.17D-08 Max=1.31D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000788928 -0.000004923 0.000480748 2 6 -0.009007112 0.002844517 -0.007062260 3 6 -0.009035593 -0.002845099 -0.007087017 4 1 -0.000035566 0.000005400 0.000033837 5 1 0.000753572 -0.000108661 0.000960257 6 1 0.000746509 0.000109671 0.000969074 7 1 -0.000051355 0.000000614 0.000033231 8 8 -0.000366854 0.000285529 0.000618601 9 8 -0.000381154 -0.000291382 0.000633452 10 6 -0.000559982 -0.002771099 0.001038298 11 6 -0.000569388 0.002781280 0.001054079 12 6 0.010254434 0.003176461 0.005048029 13 6 -0.000092386 -0.000044139 -0.000515127 14 6 -0.000092605 0.000044225 -0.000506124 15 6 0.010209272 -0.003173447 0.005035812 16 1 -0.000436874 0.000171050 -0.000417566 17 1 -0.000438198 -0.000171799 -0.000419612 18 1 0.000151943 0.000057609 0.000152410 19 1 -0.000174107 -0.000067202 0.000184016 20 1 -0.000177292 0.000068071 0.000186437 21 1 0.000156766 -0.000063094 0.000155589 22 1 -0.000030448 -0.000035174 -0.000292807 23 1 -0.000034654 0.000031593 -0.000283357 ------------------------------------------------------------------- Cartesian Forces: Max 0.010254434 RMS 0.002910578 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 = 0.000021348 at pt 17 Maximum DWI gradient std dev = 0.030460760 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 0.25764 # 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 -2.343812 -0.000385 0.380128 2 6 0 -0.636604 -0.687737 -0.997946 3 6 0 -0.636637 0.688216 -0.997443 4 1 0 -2.199119 -0.000822 1.467960 5 1 0 -0.317868 -1.428556 -1.704925 6 1 0 -0.318712 1.429399 -1.704449 7 1 0 -3.385771 -0.000339 0.033576 8 8 0 -1.678644 1.165609 -0.177493 9 8 0 -1.678475 -1.165876 -0.178405 10 6 0 2.039832 -0.713302 -0.678477 11 6 0 2.039508 0.713651 -0.678541 12 6 0 1.146258 1.363229 0.134395 13 6 0 0.722099 0.770272 1.452395 14 6 0 0.722353 -0.770348 1.452429 15 6 0 1.147032 -1.363244 0.134596 16 1 0 2.622531 -1.242748 -1.425679 17 1 0 2.622031 1.243318 -1.425711 18 1 0 0.957770 2.431526 0.031995 19 1 0 1.435800 1.140253 2.219921 20 1 0 1.435962 -1.140050 2.220179 21 1 0 0.958726 -2.431544 0.032080 22 1 0 -0.270084 -1.161485 1.751777 23 1 0 -0.270380 1.161106 1.751996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299152 0.000000 3 C 2.299200 1.375953 0.000000 4 H 1.097413 2.998999 2.999056 0.000000 5 H 3.239069 1.072486 2.254522 3.955342 0.000000 6 H 3.238946 2.254432 1.072514 3.955457 2.857955 7 H 1.098078 3.015704 3.015766 1.861612 3.804500 8 O 1.453593 2.279009 1.409256 2.083020 3.303703 9 O 1.453617 1.409170 2.279014 2.083012 2.061678 10 C 4.565658 2.695556 3.038005 4.804532 2.669070 11 C 4.565537 3.037678 2.695199 4.804571 3.346601 12 C 3.755052 2.944020 2.217073 3.851049 3.649771 13 C 3.338186 3.158487 2.802606 3.021315 3.985605 14 C 3.338270 2.803200 3.158501 3.021161 3.388832 15 C 3.755484 2.218179 2.944736 3.851075 2.352453 16 H 5.428533 3.333610 3.812372 5.758805 2.959468 17 H 5.428393 3.811910 3.333237 5.758881 3.982447 18 H 4.115317 3.651385 2.577015 4.236067 4.420903 19 H 4.355613 4.241589 3.853669 3.883315 5.007850 20 H 4.355608 3.854406 4.241616 3.882974 4.308782 21 H 4.115632 2.578157 3.652122 4.235817 2.377575 22 H 2.744071 2.814206 3.333761 2.269112 3.467334 23 H 2.744122 3.333845 2.813749 2.269535 4.319597 6 7 8 9 10 6 H 0.000000 7 H 3.804172 0.000000 8 O 2.061696 2.078044 0.000000 9 O 3.303515 2.078045 2.331485 0.000000 10 C 3.347613 5.518378 4.196230 3.778981 0.000000 11 C 2.669454 5.518201 3.778885 4.195969 1.426952 12 C 2.351991 4.733790 2.848929 3.804383 2.402335 13 C 3.388717 4.413784 2.928548 3.488687 2.911705 14 C 3.986048 4.413925 3.488461 2.929170 2.505946 15 C 3.650937 4.734344 3.804857 2.849634 1.371351 16 H 3.983591 6.306560 5.085102 4.478868 1.085432 17 H 2.959779 6.306337 4.478827 5.084716 2.173861 18 H 2.376742 4.977983 2.932083 4.464903 3.400819 19 H 4.308433 5.415589 3.930394 4.557292 3.493027 20 H 5.008358 5.415651 4.556935 3.931105 2.991485 21 H 4.422019 4.978495 4.465327 2.932754 2.150822 22 H 4.319785 3.742724 3.334890 2.389391 3.382708 23 H 3.467178 3.742671 2.388756 3.335270 3.841573 11 12 13 14 15 11 C 0.000000 12 C 1.371390 0.000000 13 C 2.505925 1.506198 0.000000 14 C 2.911732 2.543434 1.540619 0.000000 15 C 2.402331 2.726472 2.543433 1.506175 0.000000 16 H 2.173851 3.377029 3.993394 3.480997 2.150831 17 H 1.085423 2.150864 3.480949 3.993409 3.377031 18 H 2.150841 1.089621 2.198373 3.510705 3.800872 19 H 2.991243 2.117303 1.111464 2.179094 3.271004 20 H 3.493287 3.271212 2.179087 1.111466 2.117299 21 H 3.400782 3.800780 3.510685 2.198371 1.089603 22 H 3.841457 3.316041 2.192199 1.107939 2.159676 23 H 3.382796 2.159711 1.107938 2.192208 3.316230 16 17 18 19 20 16 H 0.000000 17 H 2.486066 0.000000 18 H 4.289118 2.511277 0.000000 19 H 4.514136 3.835153 2.585134 0.000000 20 H 3.835463 4.514390 4.215801 2.280304 0.000000 21 H 2.511283 4.289096 4.863070 4.215683 2.585244 22 H 4.297680 4.923803 4.168333 2.902963 1.769308 23 H 4.923928 4.297746 2.465912 1.769305 2.902778 21 22 23 21 H 0.000000 22 H 2.465843 0.000000 23 H 4.168446 2.322591 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8910727 1.0907198 1.0171520 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9635735358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000119 0.000001 0.000183 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) = -0.887784426078E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001363709 -0.000001518 0.000795251 2 6 -0.014146632 0.004022221 -0.011208390 3 6 -0.014180543 -0.004026589 -0.011230835 4 1 -0.000062848 0.000001187 0.000048348 5 1 0.001039661 -0.000271144 0.001235452 6 1 0.001041383 0.000272643 0.001236997 7 1 -0.000100684 -0.000000216 0.000056519 8 8 -0.000945532 0.000487411 0.001049386 9 8 -0.000949312 -0.000493380 0.001062768 10 6 -0.000614421 -0.003794298 0.001490583 11 6 -0.000612785 0.003795786 0.001492599 12 6 0.015980520 0.005028219 0.008035461 13 6 0.000123851 -0.000018921 -0.000600353 14 6 0.000120134 0.000015914 -0.000602947 15 6 0.015948485 -0.005015044 0.008015018 16 1 -0.000634908 0.000237913 -0.000658939 17 1 -0.000635640 -0.000238422 -0.000659704 18 1 0.000411097 0.000190104 0.000338236 19 1 -0.000337933 -0.000125250 0.000386477 20 1 -0.000338979 0.000124455 0.000385873 21 1 0.000413068 -0.000190932 0.000339189 22 1 -0.000077386 -0.000037682 -0.000504011 23 1 -0.000076887 0.000037545 -0.000502981 ------------------------------------------------------------------- Cartesian Forces: Max 0.015980520 RMS 0.004544470 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 = 0.000016863 at pt 45 Maximum DWI gradient std dev = 0.018761086 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.51525 # 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 -2.345246 -0.000387 0.380942 2 6 0 -0.650976 -0.683629 -1.009270 3 6 0 -0.651040 0.684103 -1.008787 4 1 0 -2.199956 -0.000812 1.468599 5 1 0 -0.305666 -1.433480 -1.692733 6 1 0 -0.306485 1.434341 -1.692241 7 1 0 -3.387125 -0.000342 0.034294 8 8 0 -1.679512 1.165989 -0.176671 9 8 0 -1.679345 -1.166260 -0.177573 10 6 0 2.039264 -0.717042 -0.676972 11 6 0 2.038942 0.717393 -0.677034 12 6 0 1.162462 1.368268 0.142498 13 6 0 0.722365 0.770270 1.451908 14 6 0 0.722615 -0.770349 1.451938 15 6 0 1.163205 -1.368270 0.142679 16 1 0 2.615357 -1.240206 -1.433717 17 1 0 2.614852 1.240770 -1.433759 18 1 0 0.963902 2.434311 0.036670 19 1 0 1.431389 1.138726 2.225278 20 1 0 1.431543 -1.138534 2.225526 21 1 0 0.964877 -2.434333 0.036763 22 1 0 -0.271254 -1.161824 1.745412 23 1 0 -0.271545 1.161446 1.745637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.295661 0.000000 3 C 2.295693 1.367733 0.000000 4 H 1.097318 3.000902 3.000949 0.000000 5 H 3.242494 1.071745 2.251938 3.954098 0.000000 6 H 3.242388 2.251871 1.071767 3.954214 2.867822 7 H 1.098033 3.007061 3.007099 1.861881 3.812073 8 O 1.454154 2.274246 1.407973 2.083074 3.308041 9 O 1.454175 1.407905 2.274242 2.083072 2.062549 10 C 4.566914 2.710891 3.051400 4.804939 2.654006 11 C 4.566795 3.051049 2.710566 4.804977 3.339922 12 C 3.772808 2.970759 2.254402 3.865071 3.656947 13 C 3.339329 3.171322 2.819341 3.022384 3.975188 14 C 3.339407 2.819897 3.171360 3.022231 3.374323 15 C 3.773208 2.255432 2.971463 3.865081 2.351716 16 H 5.425653 3.340489 3.814824 5.757323 2.938846 17 H 5.425511 3.814333 3.340138 5.757393 3.968388 18 H 4.122709 3.663792 2.600816 4.241490 4.422945 19 H 4.354552 4.256704 3.873289 3.880435 4.998441 20 H 4.354538 3.873981 4.256752 3.880095 4.296235 21 H 4.123041 2.601947 3.664561 4.241267 2.367940 22 H 2.740832 2.821548 3.337260 2.268142 3.449032 23 H 2.740891 3.337332 2.821122 2.268559 4.307806 6 7 8 9 10 6 H 0.000000 7 H 3.811769 0.000000 8 O 2.062564 2.078647 0.000000 9 O 3.307883 2.078645 2.332249 0.000000 10 C 3.340922 5.519534 4.198262 3.778789 0.000000 11 C 2.654371 5.519359 3.778690 4.198007 1.434435 12 C 2.351263 4.752214 2.866985 3.821275 2.405999 13 C 3.374195 4.414904 2.928801 3.489064 2.911777 14 C 3.975621 4.415041 3.488837 2.929414 2.503730 15 C 3.658080 4.752733 3.821713 2.867657 1.365066 16 H 3.969534 6.302547 5.080929 4.475246 1.085470 17 H 2.939131 6.302322 4.475201 5.080544 2.176479 18 H 2.367056 4.985877 2.939693 4.471775 3.405395 19 H 4.295876 5.414422 3.930370 4.556679 3.498063 20 H 4.998932 5.414475 4.556318 3.931066 2.995242 21 H 4.424077 4.986405 4.472210 2.940384 2.147745 22 H 4.307990 3.739735 3.331112 2.383404 3.377020 23 H 3.448869 3.739690 2.382784 3.331495 3.838957 11 12 13 14 15 11 C 0.000000 12 C 1.365096 0.000000 13 C 2.503709 1.505271 0.000000 14 C 2.911805 2.545934 1.540618 0.000000 15 C 2.405999 2.736538 2.545932 1.505253 0.000000 16 H 2.176469 3.376313 3.994028 3.482850 2.147131 17 H 1.085463 2.147155 3.482807 3.994046 3.376319 18 H 2.147764 1.089529 2.197788 3.511559 3.809275 19 H 2.995005 2.112578 1.112015 2.178298 3.270194 20 H 3.498320 3.270392 2.178290 1.112015 2.112589 21 H 3.405362 3.809198 3.511541 2.197784 1.089514 22 H 3.838841 3.320578 2.192353 1.107770 2.160797 23 H 3.377109 2.160835 1.107770 2.192360 3.320759 16 17 18 19 20 16 H 0.000000 17 H 2.480977 0.000000 18 H 4.288521 2.512436 0.000000 19 H 4.522095 3.847018 2.585941 0.000000 20 H 3.847312 4.522352 4.216040 2.277260 0.000000 21 H 2.512435 4.288500 4.868643 4.215920 2.586031 22 H 4.294825 4.920284 4.168645 2.902033 1.769341 23 H 4.920409 4.294897 2.463145 1.769338 2.901846 21 22 23 21 H 0.000000 22 H 2.463084 0.000000 23 H 4.168767 2.323270 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851817 1.0863260 1.0134451 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6740761134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000104 0.000000 0.000193 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120562400878E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.65D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001790079 -0.000002222 0.001008029 2 6 -0.016613604 0.003578745 -0.013474067 3 6 -0.016648265 -0.003582833 -0.013497406 4 1 -0.000092934 0.000000886 0.000064386 5 1 0.000992926 -0.000299404 0.001201621 6 1 0.000995367 0.000300563 0.001203528 7 1 -0.000140011 -0.000000278 0.000075297 8 8 -0.001589308 0.000573532 0.001309642 9 8 -0.001590835 -0.000580134 0.001324334 10 6 -0.000180272 -0.003600884 0.001358687 11 6 -0.000178185 0.003602129 0.001360718 12 6 0.018448658 0.006103494 0.009788794 13 6 0.000542131 0.000042056 -0.000434350 14 6 0.000537027 -0.000044618 -0.000438204 15 6 0.018413537 -0.006088821 0.009767177 16 1 -0.000695502 0.000259187 -0.000747167 17 1 -0.000695986 -0.000259801 -0.000748063 18 1 0.000744875 0.000312052 0.000542696 19 1 -0.000491151 -0.000167803 0.000584589 20 1 -0.000491689 0.000166534 0.000583385 21 1 0.000746341 -0.000312417 0.000543313 22 1 -0.000111731 -0.000028661 -0.000688647 23 1 -0.000111310 0.000028699 -0.000688291 ------------------------------------------------------------------- Cartesian Forces: Max 0.018448658 RMS 0.005306530 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 = 0.000011148 at pt 45 Maximum DWI gradient std dev = 0.010337516 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 0.77287 # 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 -2.346867 -0.000389 0.381832 2 6 0 -0.665422 -0.680598 -1.020975 3 6 0 -0.665514 0.681069 -1.020511 4 1 0 -2.200999 -0.000804 1.469313 5 1 0 -0.296073 -1.437614 -1.682566 6 1 0 -0.296865 1.438490 -1.682058 7 1 0 -3.388704 -0.000345 0.035133 8 8 0 -1.680703 1.166360 -0.175807 9 8 0 -1.680537 -1.166636 -0.176700 10 6 0 2.039197 -0.719995 -0.675838 11 6 0 2.038876 0.720346 -0.675897 12 6 0 1.178459 1.373515 0.150996 13 6 0 0.722994 0.770322 1.451659 14 6 0 0.723239 -0.770402 1.451686 15 6 0 1.179171 -1.373505 0.151160 16 1 0 2.608597 -1.237778 -1.441417 17 1 0 2.608088 1.238336 -1.441469 18 1 0 0.972925 2.437911 0.042957 19 1 0 1.425953 1.137016 2.232024 20 1 0 1.426102 -1.136837 2.232257 21 1 0 0.973912 -2.437935 0.043054 22 1 0 -0.272616 -1.162015 1.737918 23 1 0 -0.272903 1.161638 1.738145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292992 0.000000 3 C 2.293011 1.361667 0.000000 4 H 1.097220 3.003606 3.003646 0.000000 5 H 3.245476 1.071072 2.250249 3.953165 0.000000 6 H 3.245385 2.250199 1.071089 3.953281 2.876104 7 H 1.098009 2.999062 2.999079 1.862126 3.818455 8 O 1.454660 2.270762 1.406998 2.083122 3.311828 9 O 1.454678 1.406944 2.270749 2.083123 2.063444 10 C 4.568813 2.726835 3.065491 4.806055 2.642340 11 C 4.568697 3.065118 2.726541 4.806093 3.334990 12 C 3.790622 2.998798 2.291756 3.879104 3.665875 13 C 3.341044 3.185401 2.836819 3.024018 3.966969 14 C 3.341117 2.837339 3.185461 3.023866 3.362693 15 C 3.790990 2.292715 2.999491 3.879097 2.354359 16 H 5.423283 3.347599 3.818237 5.756272 2.921505 17 H 5.423139 3.817720 3.347270 5.756339 3.956385 18 H 4.132936 3.679840 2.627154 4.249190 4.428033 19 H 4.353283 4.273122 3.893726 3.877002 4.991804 20 H 4.353262 3.894374 4.273189 3.876664 4.287446 21 H 4.133277 2.628271 3.680635 4.248986 2.364587 22 H 2.736944 2.827993 3.340697 2.266986 3.431649 23 H 2.737008 3.340755 2.827591 2.267398 4.296267 6 7 8 9 10 6 H 0.000000 7 H 3.818174 0.000000 8 O 2.063457 2.079173 0.000000 9 O 3.311695 2.079169 2.332995 0.000000 10 C 3.335974 5.521365 4.200717 3.779556 0.000000 11 C 2.642684 5.521194 3.779457 4.200468 1.440341 12 C 2.353909 4.770732 2.885225 3.838438 2.409836 13 C 3.362550 4.416620 2.929719 3.490031 2.911987 14 C 3.967388 4.416751 3.489802 2.930321 2.502127 15 C 3.666972 4.771217 3.838841 2.885865 1.360383 16 H 3.957528 6.299131 5.077376 4.472274 1.085554 17 H 2.921762 6.298904 4.472226 5.076990 2.178276 18 H 2.363659 4.996895 2.950668 4.481279 3.409687 19 H 4.287077 5.413025 3.930626 4.556209 3.504314 20 H 4.992273 5.413070 4.555846 3.931306 3.001109 21 H 4.429171 4.997432 4.481721 2.951371 2.145449 22 H 4.296446 3.736169 3.326617 2.376557 3.371361 23 H 3.431473 3.736130 2.375949 3.326998 3.835839 11 12 13 14 15 11 C 0.000000 12 C 1.360405 0.000000 13 C 2.502107 1.504332 0.000000 14 C 2.912017 2.548608 1.540724 0.000000 15 C 2.409840 2.747021 2.548605 1.504319 0.000000 16 H 2.178268 3.376378 3.994727 3.484689 2.144290 17 H 1.085548 2.144308 3.484652 3.994750 3.376386 18 H 2.145468 1.089428 2.197216 3.512853 3.818525 19 H 3.000883 2.108996 1.112468 2.177379 3.270109 20 H 3.504566 3.270297 2.177372 1.112467 2.109017 21 H 3.409659 3.818461 3.512838 2.197212 1.089417 22 H 3.835725 3.324583 2.192512 1.107708 2.161068 23 H 3.371448 2.161107 1.107707 2.192519 3.324755 16 17 18 19 20 16 H 0.000000 17 H 2.476113 0.000000 18 H 4.288295 2.513216 0.000000 19 H 4.531276 3.860345 2.586422 0.000000 20 H 3.860618 4.531534 4.216305 2.273853 0.000000 21 H 2.513210 4.288275 4.875845 4.216183 2.586492 22 H 4.291305 4.916161 4.169380 2.900831 1.769364 23 H 4.916284 4.291379 2.460614 1.769360 2.900647 21 22 23 21 H 0.000000 22 H 2.460562 0.000000 23 H 4.169509 2.323653 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786303 1.0814705 1.0094195 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3364545833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155364222637E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.82D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.73D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002085459 -0.000002528 0.001129270 2 6 -0.017409636 0.002739038 -0.014407161 3 6 -0.017441854 -0.002742182 -0.014429797 4 1 -0.000116797 0.000000713 0.000074692 5 1 0.000771565 -0.000268264 0.000999595 6 1 0.000774202 0.000269129 0.001001657 7 1 -0.000170803 -0.000000358 0.000092845 8 8 -0.002175840 0.000565297 0.001395583 9 8 -0.002175227 -0.000572583 0.001411085 10 6 0.000273148 -0.002986281 0.001085984 11 6 0.000276352 0.002987023 0.001087642 12 6 0.019105514 0.006450704 0.010531563 13 6 0.001006363 0.000104875 -0.000138653 14 6 0.001000250 -0.000107048 -0.000143532 15 6 0.019070819 -0.006435498 0.010509896 16 1 -0.000676019 0.000252309 -0.000740378 17 1 -0.000676419 -0.000252998 -0.000741240 18 1 0.001074718 0.000410280 0.000728308 19 1 -0.000617729 -0.000186386 0.000741163 20 1 -0.000618008 0.000184949 0.000739522 21 1 0.001075599 -0.000410346 0.000728590 22 1 -0.000132547 -0.000010026 -0.000828306 23 1 -0.000132192 0.000010179 -0.000828329 ------------------------------------------------------------------- Cartesian Forces: Max 0.019105514 RMS 0.005550724 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 = 0.000006721 at pt 34 Maximum DWI gradient std dev = 0.007209301 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.03051 # 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 -2.348669 -0.000391 0.382783 2 6 0 -0.679858 -0.678399 -1.032911 3 6 0 -0.679975 0.678868 -1.032465 4 1 0 -2.202223 -0.000797 1.470088 5 1 0 -0.289292 -1.440967 -1.674689 6 1 0 -0.290058 1.441854 -1.674163 7 1 0 -3.390519 -0.000349 0.036130 8 8 0 -1.682210 1.166696 -0.174949 9 8 0 -1.682042 -1.166976 -0.175833 10 6 0 2.039501 -0.722302 -0.674984 11 6 0 2.039184 0.722653 -0.675042 12 6 0 1.194271 1.378775 0.159715 13 6 0 0.723992 0.770417 1.451673 14 6 0 0.724232 -0.770500 1.451696 15 6 0 1.194956 -1.378752 0.159861 16 1 0 2.602344 -1.235507 -1.448623 17 1 0 2.601832 1.236058 -1.448683 18 1 0 0.984885 2.442233 0.050834 19 1 0 1.419535 1.135274 2.239994 20 1 0 1.419682 -1.135109 2.240210 21 1 0 0.985879 -2.442257 0.050933 22 1 0 -0.274118 -1.162016 1.729362 23 1 0 -0.274403 1.161640 1.729588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291029 0.000000 3 C 2.291038 1.357267 0.000000 4 H 1.097123 3.006949 3.006985 0.000000 5 H 3.247997 1.070482 2.249174 3.952596 0.000000 6 H 3.247918 2.249138 1.070495 3.952712 2.882822 7 H 1.098007 2.991702 2.991701 1.862332 3.823596 8 O 1.455103 2.268299 1.406337 2.083171 3.315018 9 O 1.455117 1.406294 2.268280 2.083175 2.064314 10 C 4.571221 2.743165 3.080036 4.807715 2.634231 11 C 4.571109 3.079644 2.742899 4.807754 3.332019 12 C 3.808448 3.027653 2.328941 3.893131 3.676540 13 C 3.343339 3.200473 2.854900 3.026194 3.961200 14 C 3.343406 2.855385 3.200550 3.026040 3.354257 15 C 3.808786 2.329834 3.028334 3.893107 2.360601 16 H 5.421447 3.355002 3.822517 5.755628 2.907728 17 H 5.421304 3.821976 3.354692 5.755692 3.946662 18 H 4.145984 3.699219 2.656079 4.259148 4.436237 19 H 4.351819 4.290544 3.914747 3.873054 4.988171 20 H 4.351792 3.915351 4.290627 3.872719 4.282590 21 H 4.146329 2.657177 3.700032 4.258958 2.367786 22 H 2.732473 2.833489 3.343839 2.265666 3.415495 23 H 2.732541 3.343880 2.833107 2.266075 4.285194 6 7 8 9 10 6 H 0.000000 7 H 3.823337 0.000000 8 O 2.064325 2.079632 0.000000 9 O 3.314907 2.079626 2.333672 0.000000 10 C 3.332983 5.523768 4.203508 3.781107 0.000000 11 C 2.634552 5.523601 3.781010 4.203264 1.444954 12 C 2.360153 4.789317 2.903639 3.855725 2.413640 13 C 3.354099 4.418942 2.931339 3.491600 2.912292 14 C 3.961602 4.419065 3.491370 2.931927 2.501004 15 C 3.677599 4.789769 3.856097 2.904248 1.356890 16 H 3.947800 6.296389 5.074468 4.469973 1.085675 17 H 2.907958 6.296161 4.469924 5.074081 2.179449 18 H 2.366823 5.011046 2.965024 4.493359 3.413694 19 H 4.282210 5.411402 3.931127 4.555914 3.511700 20 H 4.988614 5.411440 4.555550 3.931790 3.008810 21 H 4.437374 5.011586 4.493802 2.965732 2.143670 22 H 4.285367 3.732085 3.321449 2.368975 3.365570 23 H 3.415301 3.732050 2.368377 3.321826 3.832147 11 12 13 14 15 11 C 0.000000 12 C 1.356906 0.000000 13 C 2.500986 1.503468 0.000000 14 C 2.912322 2.551379 1.540918 0.000000 15 C 2.413646 2.757527 2.551375 1.503459 0.000000 16 H 2.179442 3.376965 3.995455 3.486458 2.142074 17 H 1.085670 2.142088 3.486427 3.995480 3.376973 18 H 2.143688 1.089331 2.196676 3.514543 3.828309 19 H 3.008597 2.106561 1.112811 2.176427 3.270736 20 H 3.511945 3.270914 2.176420 1.112810 2.106589 21 H 3.413670 3.828256 3.514532 2.196672 1.089321 22 H 3.832036 3.327999 2.192632 1.107739 2.160668 23 H 3.365655 2.160706 1.107738 2.192638 3.328160 16 17 18 19 20 16 H 0.000000 17 H 2.471565 0.000000 18 H 4.288393 2.513549 0.000000 19 H 4.541534 3.874832 2.586405 0.000000 20 H 3.875081 4.541789 4.216609 2.270383 0.000000 21 H 2.513538 4.288374 4.884490 4.216488 2.586456 22 H 4.287076 4.911397 4.170510 2.899439 1.769364 23 H 4.911518 4.287152 2.458442 1.769360 2.899261 21 22 23 21 H 0.000000 22 H 2.458401 0.000000 23 H 4.170643 2.323656 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716292 1.0762173 1.0051470 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9595781723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000072 0.000000 0.000200 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190722052866E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.48D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.11D-09 Max=5.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002276212 -0.000002611 0.001179830 2 6 -0.017244531 0.001950305 -0.014460373 3 6 -0.017272563 -0.001952306 -0.014481179 4 1 -0.000131983 0.000000613 0.000079797 5 1 0.000488987 -0.000214669 0.000731803 6 1 0.000491497 0.000215288 0.000733843 7 1 -0.000194220 -0.000000427 0.000109998 8 8 -0.002650297 0.000484893 0.001330064 9 8 -0.002647729 -0.000492645 0.001346056 10 6 0.000613068 -0.002323482 0.000820725 11 6 0.000617090 0.002323826 0.000822322 12 6 0.018792165 0.006281827 0.010597185 13 6 0.001435371 0.000151103 0.000192059 14 6 0.001428611 -0.000152798 0.000186423 15 6 0.018759531 -0.006267127 0.010576570 16 1 -0.000613277 0.000230072 -0.000680043 17 1 -0.000613605 -0.000230773 -0.000680827 18 1 0.001358378 0.000475378 0.000878459 19 1 -0.000710247 -0.000181186 0.000843467 20 1 -0.000710372 0.000179670 0.000841610 21 1 0.001358715 -0.000475164 0.000878446 22 1 -0.000139355 0.000012706 -0.000923016 23 1 -0.000139022 -0.000012493 -0.000923218 ------------------------------------------------------------------- Cartesian Forces: Max 0.018792165 RMS 0.005497463 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 = 0.000004031 at pt 34 Maximum DWI gradient std dev = 0.005233687 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.28817 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350643 -0.000393 0.383779 2 6 0 -0.694239 -0.676813 -1.044939 3 6 0 -0.694378 0.677280 -1.044510 4 1 0 -2.203584 -0.000792 1.470907 5 1 0 -0.285324 -1.443598 -1.669180 6 1 0 -0.286064 1.444493 -1.668637 7 1 0 -3.392577 -0.000353 0.037322 8 8 0 -1.684016 1.166973 -0.174151 9 8 0 -1.683846 -1.167259 -0.175025 10 6 0 2.040072 -0.724098 -0.674339 11 6 0 2.039759 0.724449 -0.674396 12 6 0 1.209927 1.383888 0.168530 13 6 0 0.725352 0.770544 1.451959 14 6 0 0.725586 -0.770628 1.451976 15 6 0 1.210585 -1.383853 0.168659 16 1 0 2.596675 -1.233425 -1.455224 17 1 0 2.596160 1.233970 -1.455292 18 1 0 0.999682 2.447145 0.060222 19 1 0 1.412236 1.133646 2.248961 20 1 0 1.412382 -1.133497 2.249157 21 1 0 1.000677 -2.447165 0.060320 22 1 0 -0.275691 -1.161803 1.719848 23 1 0 -0.275973 1.161430 1.720072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289641 0.000000 3 C 2.289643 1.354093 0.000000 4 H 1.097029 3.010749 3.010782 0.000000 5 H 3.250081 1.069975 2.248479 3.952412 0.000000 6 H 3.250014 2.248454 1.069986 3.952526 2.888091 7 H 1.098025 2.984949 2.984934 1.862490 3.827549 8 O 1.455479 2.266601 1.405955 2.083228 3.317609 9 O 1.455491 1.405920 2.266578 2.083234 2.065122 10 C 4.574029 2.759717 3.094851 4.809768 2.629612 11 C 4.573921 3.094443 2.759476 4.809808 3.331070 12 C 3.826254 3.056933 2.365827 3.907119 3.688852 13 C 3.346206 3.216299 2.873446 3.028858 3.957954 14 C 3.346265 2.873898 3.216392 3.028703 3.349096 15 C 3.826563 2.366660 3.057602 3.907078 2.370436 16 H 5.420171 3.362776 3.827598 5.755355 2.897563 17 H 5.420027 3.827036 3.362482 5.755417 3.939298 18 H 4.161707 3.721540 2.687507 4.271222 4.447465 19 H 4.350195 4.308686 3.936120 3.868652 4.987557 20 H 4.350162 3.936684 4.308781 3.868320 4.281557 21 H 4.162050 2.688584 3.722367 4.271040 2.377418 22 H 2.727522 2.838036 3.346521 2.264219 3.400738 23 H 2.727594 3.346547 2.837672 2.264625 4.274727 6 7 8 9 10 6 H 0.000000 7 H 3.827309 0.000000 8 O 2.065133 2.080036 0.000000 9 O 3.317517 2.080029 2.334232 0.000000 10 C 3.332015 5.526658 4.206563 3.783289 0.000000 11 C 2.629911 5.526496 3.783196 4.206324 1.448547 12 C 2.369988 4.807950 2.922224 3.873022 2.417265 13 C 3.348923 4.421857 2.933675 3.493765 2.912660 14 C 3.958336 4.421972 3.493533 2.934248 2.500252 15 C 3.689872 4.808370 3.873364 2.922801 1.354242 16 H 3.940429 6.294387 5.072217 4.468350 1.085819 17 H 2.897767 6.294158 4.468302 5.071828 2.180172 18 H 2.376427 5.028191 2.982617 4.507835 3.417422 19 H 4.281170 5.409577 3.931839 4.555831 3.520096 20 H 4.987971 5.409608 4.555465 3.932483 3.018018 21 H 4.448595 5.028727 4.508276 2.983322 2.142202 22 H 4.274894 3.727578 3.315692 2.360821 3.359536 23 H 3.400525 3.727547 2.360233 3.316066 3.827857 11 12 13 14 15 11 C 0.000000 12 C 1.354254 0.000000 13 C 2.500235 1.502729 0.000000 14 C 2.912691 2.554165 1.541172 0.000000 15 C 2.417273 2.767741 2.554161 1.502722 0.000000 16 H 2.180165 3.377865 3.996180 3.488119 2.140297 17 H 1.085814 2.140308 3.488094 3.996208 3.377874 18 H 2.142219 1.089242 2.196174 3.516557 3.838331 19 H 3.017821 2.105171 1.113043 2.175530 3.272021 20 H 3.520331 3.272189 2.175524 1.113040 2.105201 21 H 3.417402 3.838289 3.516549 2.196170 1.089235 22 H 3.827749 3.330795 2.192674 1.107849 2.159749 23 H 3.359620 2.159785 1.107848 2.192679 3.330947 16 17 18 19 20 16 H 0.000000 17 H 2.467395 0.000000 18 H 4.288771 2.513428 0.000000 19 H 4.552681 3.890146 2.585741 0.000000 20 H 3.890369 4.552930 4.216960 2.267143 0.000000 21 H 2.513414 4.288754 4.894310 4.216840 2.585775 22 H 4.282138 4.905995 4.171983 2.897956 1.769339 23 H 4.906113 4.282213 2.456717 1.769334 2.897786 21 22 23 21 H 0.000000 22 H 2.456686 0.000000 23 H 4.172119 2.323234 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643735 1.0706282 1.0006882 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5523101763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000060 0.000000 0.000197 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225271089442E-01 A.U. after 13 cycles NFock= 12 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 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002385892 -0.000002550 0.001178282 2 6 -0.016552125 0.001343261 -0.013952574 3 6 -0.016575271 -0.001344219 -0.013970829 4 1 -0.000137706 0.000000542 0.000080400 5 1 0.000212024 -0.000159347 0.000460446 6 1 0.000214269 0.000159771 0.000462331 7 1 -0.000211253 -0.000000484 0.000126541 8 8 -0.003004401 0.000359812 0.001147735 9 8 -0.003000077 -0.000367711 0.001163964 10 6 0.000827256 -0.001751737 0.000602387 11 6 0.000831750 0.001751787 0.000604135 12 6 0.017971894 0.005793044 0.010251976 13 6 0.001791959 0.000175057 0.000501206 14 6 0.001784845 -0.000176267 0.000495086 15 6 0.017942183 -0.005779480 0.010233058 16 1 -0.000530144 0.000200400 -0.000594622 17 1 -0.000530394 -0.000201064 -0.000595281 18 1 0.001575704 0.000506859 0.000987611 19 1 -0.000767017 -0.000158157 0.000892808 20 1 -0.000767068 0.000156627 0.000890897 21 1 0.001575571 -0.000506408 0.000987353 22 1 -0.000133221 0.000035197 -0.000976321 23 1 -0.000132885 -0.000034935 -0.000976586 ------------------------------------------------------------------- Cartesian Forces: Max 0.017971894 RMS 0.005276842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002427 at pt 34 Maximum DWI gradient std dev = 0.003939674 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.54583 # 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 -2.352781 -0.000395 0.384806 2 6 0 -0.708539 -0.675664 -1.056940 3 6 0 -0.708696 0.676130 -1.056525 4 1 0 -2.205023 -0.000786 1.471749 5 1 0 -0.284011 -1.445594 -1.665971 6 1 0 -0.284729 1.446496 -1.665410 7 1 0 -3.394881 -0.000359 0.038742 8 8 0 -1.686110 1.167173 -0.173465 9 8 0 -1.685936 -1.167464 -0.174327 10 6 0 2.040834 -0.725498 -0.673856 11 6 0 2.040524 0.725849 -0.673911 12 6 0 1.225451 1.388738 0.177360 13 6 0 0.727059 0.770687 1.452508 14 6 0 0.727286 -0.770771 1.452521 15 6 0 1.226084 -1.388691 0.177473 16 1 0 2.591640 -1.231556 -1.461165 17 1 0 2.591123 1.232094 -1.461240 18 1 0 1.017104 2.452488 0.071002 19 1 0 1.404195 1.132252 2.258674 20 1 0 1.404340 -1.132119 2.258850 21 1 0 1.018096 -2.452503 0.071096 22 1 0 -0.277253 -1.161376 1.709512 23 1 0 -0.277531 1.161006 1.709733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288701 0.000000 3 C 2.288699 1.351795 0.000000 4 H 1.096940 3.014828 3.014860 0.000000 5 H 3.251784 1.069549 2.247999 3.952600 0.000000 6 H 3.251727 2.247981 1.069557 3.952711 2.892091 7 H 1.098059 2.978757 2.978731 1.862598 3.830439 8 O 1.455793 2.265441 1.405794 2.083297 3.319640 9 O 1.455803 1.405766 2.265416 2.083303 2.065854 10 C 4.577160 2.776380 3.109809 4.812081 2.628258 11 C 4.577057 3.109389 2.776163 4.812123 3.332089 12 C 3.844017 3.086351 2.402334 3.921016 3.702673 13 C 3.349623 3.232677 2.892332 3.031937 3.957156 14 C 3.349673 2.892755 3.232782 3.031779 3.347103 15 C 3.844298 2.403112 3.087007 3.920959 2.383677 16 H 5.419472 3.370993 3.833434 5.755411 2.890870 17 H 5.419328 3.832854 3.370712 5.755470 3.934251 18 H 4.179861 3.746389 2.721240 4.285177 4.461505 19 H 4.348464 4.327297 3.957639 3.863868 4.989807 20 H 4.348425 3.958165 4.327401 3.863539 4.284042 21 H 4.180199 2.722295 3.747224 4.285001 2.393063 22 H 2.722230 2.841685 3.348661 2.262696 3.387434 23 H 2.722305 3.348671 2.841336 2.263099 4.264948 6 7 8 9 10 6 H 0.000000 7 H 3.830218 0.000000 8 O 2.065864 2.080399 0.000000 9 O 3.319563 2.080391 2.334637 0.000000 10 C 3.333014 5.529975 4.209834 3.785985 0.000000 11 C 2.628537 5.529818 3.785897 4.209599 1.451347 12 C 2.383229 4.826621 2.940978 3.890247 2.420622 13 C 3.346917 4.425341 2.936729 3.496508 2.913074 14 C 3.957517 4.425446 3.496275 2.937285 2.499787 15 C 3.703656 4.827011 3.890562 2.941525 1.352185 16 H 3.935375 6.293171 5.070623 4.467407 1.085973 17 H 2.891051 6.292943 4.467360 5.070233 2.180587 18 H 2.392052 5.048080 3.003192 4.524452 3.420881 19 H 4.283649 5.407591 3.932747 4.555996 3.529345 20 H 4.990193 5.407613 4.555631 3.933371 3.028404 21 H 4.462623 5.048606 4.524886 3.003889 2.140910 22 H 4.265109 3.722773 3.309474 2.352291 3.353201 23 H 3.387203 3.722747 2.351715 3.309842 3.822984 11 12 13 14 15 11 C 0.000000 12 C 1.352194 0.000000 13 C 2.499772 1.502126 0.000000 14 C 2.913105 2.556889 1.541458 0.000000 15 C 2.420630 2.777429 2.556883 1.502122 0.000000 16 H 2.180581 3.378932 3.996890 3.489657 2.138825 17 H 1.085970 2.138834 3.489637 3.996919 3.378940 18 H 2.140927 1.089167 2.195710 3.518805 3.848333 19 H 3.028224 2.104662 1.113169 2.174762 3.273878 20 H 3.529570 3.274037 2.174756 1.113167 2.104693 21 H 3.420866 3.848301 3.518800 2.195706 1.089161 22 H 3.822881 3.332969 2.192615 1.108024 2.158434 23 H 3.353282 2.158468 1.108023 2.192619 3.333112 16 17 18 19 20 16 H 0.000000 17 H 2.463650 0.000000 18 H 4.289391 2.512900 0.000000 19 H 4.564518 3.905961 2.584332 0.000000 20 H 3.906160 4.564760 4.217349 2.264371 0.000000 21 H 2.512883 4.289374 4.904991 4.217232 2.584350 22 H 4.276525 4.899995 4.173737 2.896477 1.769289 23 H 4.900111 4.276600 2.455493 1.769284 2.896315 21 22 23 21 H 0.000000 22 H 2.455472 0.000000 23 H 4.173874 2.322382 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570268 1.0647579 0.9960889 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1224958729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000054 0.000000 0.000192 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.258265300172E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002433581 -0.000002415 0.001139471 2 6 -0.015586047 0.000913334 -0.013107415 3 6 -0.015604317 -0.000913489 -0.013122730 4 1 -0.000134511 0.000000489 0.000077445 5 1 -0.000026392 -0.000111762 0.000219558 6 1 -0.000024450 0.000112047 0.000221221 7 1 -0.000222930 -0.000000525 0.000142053 8 8 -0.003254649 0.000218108 0.000886725 9 8 -0.003248824 -0.000225827 0.000902981 10 6 0.000945003 -0.001300008 0.000429334 11 6 0.000949692 0.001299848 0.000431353 12 6 0.016898603 0.005138497 0.009683779 13 6 0.002065351 0.000178386 0.000761029 14 6 0.002058140 -0.000179148 0.000754710 15 6 0.016872161 -0.005126393 0.009666833 16 1 -0.000441180 0.000168280 -0.000502483 17 1 -0.000441344 -0.000168872 -0.000502988 18 1 0.001721446 0.000508271 0.001056610 19 1 -0.000790391 -0.000125508 0.000897792 20 1 -0.000790427 0.000124016 0.000895946 21 1 0.001720935 -0.000507638 0.001056163 22 1 -0.000116325 0.000054477 -0.000993568 23 1 -0.000115962 -0.000054167 -0.000993819 ------------------------------------------------------------------- Cartesian Forces: Max 0.016898603 RMS 0.004967000 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 = 0.000001451 at pt 34 Maximum DWI gradient std dev = 0.003090542 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80351 # 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 -2.355078 -0.000397 0.385850 2 6 0 -0.722747 -0.674823 -1.068813 3 6 0 -0.722920 0.675290 -1.068412 4 1 0 -2.206473 -0.000781 1.472593 5 1 0 -0.285106 -1.447064 -1.664883 6 1 0 -0.285803 1.447971 -1.664306 7 1 0 -3.397435 -0.000365 0.040417 8 8 0 -1.688483 1.167286 -0.172937 9 8 0 -1.688305 -1.167582 -0.173788 10 6 0 2.041737 -0.726593 -0.673502 11 6 0 2.041431 0.726944 -0.673555 12 6 0 1.240863 1.393247 0.186165 13 6 0 0.729096 0.770831 1.453308 14 6 0 0.729317 -0.770917 1.453314 15 6 0 1.241473 -1.393190 0.186263 16 1 0 2.587259 -1.229912 -1.466440 17 1 0 2.586741 1.230444 -1.466520 18 1 0 1.036870 2.458096 0.083032 19 1 0 1.395574 1.131164 2.268900 20 1 0 1.395718 -1.131046 2.269055 21 1 0 1.037855 -2.458105 0.083120 22 1 0 -0.278717 -1.160748 1.698503 23 1 0 -0.278991 1.160382 1.698722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288100 0.000000 3 C 2.288094 1.350113 0.000000 4 H 1.096856 3.019026 3.019057 0.000000 5 H 3.253173 1.069198 2.247631 3.953118 0.000000 6 H 3.253123 2.247618 1.069204 3.953225 2.895036 7 H 1.098103 2.973086 2.973053 1.862664 3.832438 8 O 1.456048 2.264643 1.405791 2.083378 3.321174 9 O 1.456057 1.405768 2.264619 2.083385 2.066505 10 C 4.580564 2.793085 3.124829 4.814541 2.629851 11 C 4.580465 3.124398 2.792887 4.814585 3.334939 12 C 3.861724 3.115710 2.438416 3.934760 3.717839 13 C 3.353564 3.249440 2.911451 3.035346 3.958634 14 C 3.353606 2.911846 3.249555 3.035184 3.348041 15 C 3.861980 2.439145 3.116353 3.934689 2.400019 16 H 5.419352 3.379700 3.839987 5.755740 2.887389 17 H 5.419209 3.839391 3.379429 5.755797 3.931400 18 H 4.200143 3.773352 2.757006 4.300725 4.478070 19 H 4.346689 4.346172 3.979132 3.858776 4.994657 20 H 4.346643 3.979623 4.346282 3.858450 4.289628 21 H 4.200472 2.758036 3.774191 4.300551 2.414113 22 H 2.716754 2.844526 3.350250 2.261151 3.375557 23 H 2.716833 3.350246 2.844190 2.261553 4.255896 6 7 8 9 10 6 H 0.000000 7 H 3.832233 0.000000 8 O 2.066513 2.080731 0.000000 9 O 3.321111 2.080722 2.334868 0.000000 10 C 3.335845 5.533685 4.213298 3.789116 0.000000 11 C 2.630111 5.533534 3.789034 4.213067 1.453536 12 C 2.399572 4.845328 2.959913 3.907357 2.423663 13 C 3.347843 4.429364 2.940500 3.499817 2.913524 14 C 3.958975 4.429459 3.499583 2.941037 2.499551 15 C 3.718786 4.845689 3.907647 2.960429 1.350543 16 H 3.932517 6.292770 5.069682 4.467133 1.086129 17 H 2.887550 6.292544 4.467089 5.069290 2.180803 18 H 2.413090 5.070395 3.026427 4.542916 3.424083 19 H 4.289231 5.405500 3.933864 4.556454 3.539282 20 H 4.995015 5.405514 4.556090 3.934465 3.039665 21 H 4.479173 5.070908 4.543341 3.027111 2.139717 22 H 4.256049 3.717814 3.302949 2.343600 3.346550 23 H 3.375309 3.717795 2.343037 3.303313 3.817577 11 12 13 14 15 11 C 0.000000 12 C 1.350550 0.000000 13 C 2.499538 1.501651 0.000000 14 C 2.913555 2.559482 1.541748 0.000000 15 C 2.423672 2.786436 2.559476 1.501647 0.000000 16 H 2.180797 3.380065 3.997582 3.491072 2.137574 17 H 1.086126 2.137582 3.491057 3.997611 3.380072 18 H 2.139732 1.089107 2.195278 3.521191 3.858098 19 H 3.039501 2.104854 1.113204 2.174165 3.276200 20 H 3.539495 3.276350 2.174159 1.113202 2.104883 21 H 3.424070 3.858074 3.521189 2.195274 1.089102 22 H 3.817476 3.334543 2.192443 1.108250 2.156821 23 H 3.346629 2.156852 1.108250 2.192447 3.334677 16 17 18 19 20 16 H 0.000000 17 H 2.460356 0.000000 18 H 4.290218 2.512039 0.000000 19 H 4.576850 3.922002 2.582138 0.000000 20 H 3.922176 4.577084 4.217750 2.262210 0.000000 21 H 2.512021 4.290201 4.916201 4.217636 2.582143 22 H 4.270300 4.893467 4.175710 2.895076 1.769221 23 H 4.893581 4.270373 2.454793 1.769216 2.894922 21 22 23 21 H 0.000000 22 H 2.454782 0.000000 23 H 4.175847 2.321130 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8497157 1.0586505 0.9913801 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6764561092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000054 0.000000 0.000187 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289313864032E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.84D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002434131 -0.000002248 0.001074830 2 6 -0.014492159 0.000619977 -0.012079778 3 6 -0.014505994 -0.000619613 -0.012092080 4 1 -0.000123791 0.000000447 0.000071779 5 1 -0.000214472 -0.000074904 0.000024123 6 1 -0.000212817 0.000075094 0.000025555 7 1 -0.000230157 -0.000000549 0.000156204 8 8 -0.003425770 0.000083052 0.000582095 9 8 -0.003418727 -0.000090312 0.000598176 10 6 0.000999347 -0.000957594 0.000292592 11 6 0.001004038 0.000957292 0.000294916 12 6 0.015716013 0.004425329 0.009011792 13 6 0.002259288 0.000166373 0.000962590 14 6 0.002252194 -0.000166753 0.000956320 15 6 0.015692855 -0.004414780 0.008996856 16 1 -0.000355650 0.000136848 -0.000414614 17 1 -0.000355722 -0.000137349 -0.000414953 18 1 0.001799444 0.000485269 0.001089349 19 1 -0.000785025 -0.000090788 0.000869566 20 1 -0.000785092 0.000089371 0.000867862 21 1 0.001798654 -0.000484518 0.001088771 22 1 -0.000091361 0.000068902 -0.000980881 23 1 -0.000090964 -0.000068545 -0.000981071 ------------------------------------------------------------------- Cartesian Forces: Max 0.015716013 RMS 0.004615671 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 = 0.000000843 at pt 34 Maximum DWI gradient std dev = 0.002567491 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06121 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357528 -0.000400 0.386898 2 6 0 -0.736860 -0.674200 -1.080485 3 6 0 -0.737045 0.674667 -1.080095 4 1 0 -2.207866 -0.000776 1.473418 5 1 0 -0.288321 -1.448115 -1.665671 6 1 0 -0.288998 1.449026 -1.665078 7 1 0 -3.400241 -0.000371 0.042378 8 8 0 -1.691140 1.167313 -0.172609 9 8 0 -1.690956 -1.167614 -0.173448 10 6 0 2.042751 -0.727452 -0.673255 11 6 0 2.042450 0.727803 -0.673306 12 6 0 1.256187 1.397369 0.194925 13 6 0 0.731447 0.770968 1.454339 14 6 0 0.731661 -0.771053 1.454339 15 6 0 1.256775 -1.397302 0.195009 16 1 0 2.583520 -1.228496 -1.471079 17 1 0 2.583002 1.229023 -1.471162 18 1 0 1.058663 2.463806 0.096152 19 1 0 1.386546 1.130407 2.279434 20 1 0 1.386688 -1.130305 2.279569 21 1 0 1.059637 -2.463806 0.096233 22 1 0 -0.279993 -1.159949 1.686983 23 1 0 -0.280263 1.159587 1.687200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287747 0.000000 3 C 2.287739 1.348867 0.000000 4 H 1.096779 3.023206 3.023237 0.000000 5 H 3.254311 1.068913 2.247322 3.953899 0.000000 6 H 3.254267 2.247314 1.068917 3.954002 2.897141 7 H 1.098155 2.967906 2.967867 1.862695 3.833724 8 O 1.456253 2.264080 1.405890 2.083468 3.322288 9 O 1.456260 1.405871 2.264057 2.083476 2.067074 10 C 4.584210 2.809788 3.139860 4.817053 2.634034 11 C 4.584116 3.139423 2.809607 4.817098 3.339446 12 C 3.879374 3.144886 2.474055 3.948292 3.734180 13 C 3.358006 3.266461 2.930716 3.038999 3.962160 14 C 3.358039 2.931086 3.266582 3.038833 3.351602 15 C 3.879606 2.474741 3.145515 3.948208 2.419097 16 H 5.419802 3.388913 3.847213 5.756277 2.886792 17 H 5.419659 3.846605 3.388651 5.756333 3.930572 18 H 4.222227 3.802034 2.794484 4.317550 4.496834 19 H 4.344940 4.365148 4.000471 3.853444 5.001780 20 H 4.344887 4.000931 4.365261 3.853120 4.297857 21 H 4.222544 2.795489 3.802871 4.317375 2.439861 22 H 2.711259 2.846675 3.351333 2.259643 3.365026 23 H 2.711344 3.351319 2.846352 2.260044 4.247578 6 7 8 9 10 6 H 0.000000 7 H 3.833535 0.000000 8 O 2.067082 2.081041 0.000000 9 O 3.322236 2.081031 2.334927 0.000000 10 C 3.340332 5.537773 4.216956 3.792640 0.000000 11 C 2.634278 5.537628 3.792566 4.216727 1.455256 12 C 2.418652 4.864079 2.979050 3.924345 2.426373 13 C 3.351393 4.433897 2.944992 3.503688 2.914007 14 C 3.962481 4.433982 3.503453 2.945509 2.499503 15 C 3.735093 4.864412 3.924613 2.979536 1.349200 16 H 3.931681 6.293189 5.069382 4.467516 1.086277 17 H 2.886934 6.292965 4.467475 5.068989 2.180899 18 H 2.438832 5.094790 3.051974 4.562927 3.427032 19 H 4.297457 5.403370 3.935229 4.557252 3.549735 20 H 5.002111 5.403375 4.556890 3.935807 3.051537 21 H 4.497920 5.095284 4.563340 3.052639 2.138586 22 H 4.247722 3.712855 3.296295 2.334969 3.339598 23 H 3.364762 3.712843 2.334422 3.296655 3.811701 11 12 13 14 15 11 C 0.000000 12 C 1.349205 0.000000 13 C 2.499493 1.501283 0.000000 14 C 2.914037 2.561894 1.542021 0.000000 15 C 2.426382 2.794670 2.561888 1.501280 0.000000 16 H 2.180895 3.381205 3.998261 3.492378 2.136492 17 H 1.086274 2.136499 3.492366 3.998290 3.381211 18 H 2.138600 1.089064 2.194868 3.523623 3.867450 19 H 3.051388 2.105573 1.113163 2.173754 3.278868 20 H 3.549938 3.279009 2.173749 1.113161 2.105600 21 H 3.427022 3.867434 3.523623 2.194865 1.089060 22 H 3.811603 3.335560 2.192162 1.108516 2.154989 23 H 3.339674 2.155018 1.108516 2.192165 3.335686 16 17 18 19 20 16 H 0.000000 17 H 2.457519 0.000000 18 H 4.291211 2.510930 0.000000 19 H 4.589500 3.938045 2.579182 0.000000 20 H 3.938198 4.589725 4.218121 2.260712 0.000000 21 H 2.510911 4.291195 4.927612 4.218009 2.579175 22 H 4.263538 4.886492 4.177840 2.893800 1.769142 23 H 4.886606 4.263609 2.454617 1.769136 2.893654 21 22 23 21 H 0.000000 22 H 2.454616 0.000000 23 H 4.177976 2.319536 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8425323 1.0523394 0.9865796 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2189434506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000059 0.000000 0.000181 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318233481490E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.27D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002399218 -0.000002068 0.000993255 2 6 -0.013354258 0.000422730 -0.010974528 3 6 -0.013364334 -0.000422113 -0.010984014 4 1 -0.000107379 0.000000411 0.000064179 5 1 -0.000352218 -0.000048388 -0.000122962 6 1 -0.000350802 0.000048513 -0.000121731 7 1 -0.000233729 -0.000000560 0.000168802 8 8 -0.003541213 -0.000029779 0.000262341 9 8 -0.003533237 0.000023193 0.000278026 10 6 0.001016163 -0.000703629 0.000185616 11 6 0.001020728 0.000703244 0.000188211 12 6 0.014507041 0.003721800 0.008305917 13 6 0.002384824 0.000145091 0.001107630 14 6 0.002378008 -0.000145168 0.001101599 15 6 0.014486982 -0.003712760 0.008292894 16 1 -0.000279103 0.000108079 -0.000336678 17 1 -0.000279082 -0.000108483 -0.000336853 18 1 0.001818456 0.000444276 0.001090990 19 1 -0.000756568 -0.000059344 0.000818926 20 1 -0.000756697 0.000058026 0.000817409 21 1 0.001817478 -0.000443465 0.001090333 22 1 -0.000061135 0.000077920 -0.000944631 23 1 -0.000060709 -0.000077523 -0.000944732 ------------------------------------------------------------------- Cartesian Forces: Max 0.014507041 RMS 0.004251937 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 = 0.000000455 at pt 34 Maximum DWI gradient std dev = 0.002306353 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.31891 # 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 -2.360126 -0.000402 0.387937 2 6 0 -0.750876 -0.673732 -1.091900 3 6 0 -0.751070 0.674199 -1.091519 4 1 0 -2.209132 -0.000771 1.474202 5 1 0 -0.293361 -1.448847 -1.668063 6 1 0 -0.294020 1.449760 -1.667456 7 1 0 -3.403305 -0.000379 0.044654 8 8 0 -1.694093 1.167260 -0.172516 9 8 0 -1.693903 -1.167567 -0.173342 10 6 0 2.043863 -0.728130 -0.673101 11 6 0 2.043567 0.728480 -0.673149 12 6 0 1.271442 1.401082 0.203637 13 6 0 0.734101 0.771087 1.455584 14 6 0 0.734307 -0.771173 1.455577 15 6 0 1.272009 -1.401006 0.203708 16 1 0 2.580385 -1.227303 -1.475140 17 1 0 2.579868 1.227825 -1.475225 18 1 0 1.082155 2.469464 0.110197 19 1 0 1.377283 1.129966 2.290109 20 1 0 1.377422 -1.129880 2.290225 21 1 0 1.083115 -2.469455 0.110269 22 1 0 -0.280998 -1.159015 1.675110 23 1 0 -0.281263 1.158658 1.675327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287571 0.000000 3 C 2.287562 1.347931 0.000000 4 H 1.096709 3.027254 3.027285 0.000000 5 H 3.255249 1.068684 2.247048 3.954862 0.000000 6 H 3.255212 2.247042 1.068687 3.954960 2.898606 7 H 1.098209 2.963197 2.963156 1.862701 3.834476 8 O 1.456414 2.263664 1.406047 2.083565 3.323060 9 O 1.456421 1.406030 2.263644 2.083573 2.067565 10 C 4.588084 2.826468 3.154878 4.819537 2.640454 11 C 4.587994 3.154436 2.826301 4.819583 3.345421 12 C 3.896974 3.173805 2.509252 3.961555 3.751528 13 C 3.362931 3.283646 2.950059 3.042816 3.967487 14 C 3.362954 2.950408 3.283770 3.042647 3.357450 15 C 3.897184 2.509899 3.174419 3.961459 2.440533 16 H 5.420792 3.398619 3.855057 5.756950 2.888722 17 H 5.420651 3.854441 3.398364 5.757003 3.931565 18 H 4.245784 3.832065 2.833339 4.335337 4.517456 19 H 4.343295 4.384104 4.021568 3.847940 5.010833 20 H 4.343234 4.022001 4.384218 3.847616 4.308282 21 H 4.246085 2.834318 3.832896 4.335160 2.469573 22 H 2.705914 2.848268 3.351996 2.258228 3.355736 23 H 2.706006 3.351975 2.847957 2.258630 4.239986 6 7 8 9 10 6 H 0.000000 7 H 3.834302 0.000000 8 O 2.067572 2.081333 0.000000 9 O 3.323017 2.081323 2.334827 0.000000 10 C 3.346288 5.542241 4.220830 3.796545 0.000000 11 C 2.640683 5.542102 3.796481 4.220602 1.456611 12 C 2.440088 4.882891 2.998427 3.941236 2.428755 13 C 3.357232 4.438919 2.950218 3.508130 2.914520 14 C 3.967787 4.438993 3.507896 2.950713 2.499613 15 C 3.752408 4.883197 3.941484 2.998882 1.348078 16 H 3.932665 6.294414 5.069706 4.468532 1.086414 17 H 2.888848 6.294193 4.468497 5.069311 2.180932 18 H 2.468543 5.120915 3.079483 4.584200 3.429730 19 H 4.307881 5.401274 3.936910 4.558445 3.560542 20 H 5.011137 5.401269 4.558086 3.937463 3.063796 21 H 4.518523 5.121387 4.584599 3.080126 2.137502 22 H 4.240121 3.708048 3.289698 2.326617 3.332377 23 H 3.355458 3.708046 2.326088 3.290054 3.805430 11 12 13 14 15 11 C 0.000000 12 C 1.348082 0.000000 13 C 2.499604 1.500999 0.000000 14 C 2.914549 2.564090 1.542260 0.000000 15 C 2.428763 2.802088 2.564084 1.500997 0.000000 16 H 2.180929 3.382311 3.998933 3.493589 2.135544 17 H 1.086411 2.135550 3.493581 3.998961 3.382316 18 H 2.137515 1.089037 2.194469 3.526014 3.876252 19 H 3.063661 2.106672 1.113063 2.173519 3.281763 20 H 3.560735 3.281897 2.173514 1.113061 2.106697 21 H 3.429723 3.876240 3.526016 2.194467 1.089034 22 H 3.805334 3.336075 2.191783 1.108811 2.153002 23 H 3.332451 2.153028 1.108811 2.191785 3.336195 16 17 18 19 20 16 H 0.000000 17 H 2.455128 0.000000 18 H 4.292327 2.509656 0.000000 19 H 4.602311 3.953925 2.575534 0.000000 20 H 3.954059 4.602528 4.218410 2.259846 0.000000 21 H 2.509637 4.292311 4.938919 4.218301 2.575516 22 H 4.256319 4.879157 4.180072 2.892672 1.769060 23 H 4.879270 4.256387 2.454945 1.769054 2.892532 21 22 23 21 H 0.000000 22 H 2.454951 0.000000 23 H 4.180208 2.317673 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8355396 1.0458481 0.9816948 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7533011817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000069 0.000000 0.000177 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.344964650208E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002338261 -0.000001899 0.000901853 2 6 -0.012220841 0.000290398 -0.009860328 3 6 -0.012227869 -0.000289727 -0.009867296 4 1 -0.000087221 0.000000379 0.000055331 5 1 -0.000445404 -0.000030338 -0.000225686 6 1 -0.000444180 0.000030424 -0.000224619 7 1 -0.000234336 -0.000000557 0.000179755 8 8 -0.003619039 -0.000112782 -0.000051612 9 8 -0.003610430 0.000106988 -0.000036495 10 6 0.001013138 -0.000517575 0.000105265 11 6 0.001017501 0.000517148 0.000108082 12 6 0.013318765 0.003067603 0.007604220 13 6 0.002455810 0.000120007 0.001203022 14 6 0.002449386 -0.000119855 0.001197363 15 6 0.013301528 -0.003059932 0.007592962 16 1 -0.000214192 0.000083059 -0.000270885 17 1 -0.000214078 -0.000083372 -0.000270920 18 1 0.001789313 0.000391668 0.001067087 19 1 -0.000710777 -0.000033990 0.000754922 20 1 -0.000710984 0.000032780 0.000753606 21 1 0.001788226 -0.000390855 0.001066392 22 1 -0.000028252 0.000081834 -0.000891008 23 1 -0.000027806 -0.000081407 -0.000891011 ------------------------------------------------------------------- Cartesian Forces: Max 0.013318765 RMS 0.003893108 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 = 0.000000204 at pt 34 Maximum DWI gradient std dev = 0.002253845 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.57661 # 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 -2.362871 -0.000404 0.388958 2 6 0 -0.764793 -0.673374 -1.103020 3 6 0 -0.764994 0.673842 -1.102645 4 1 0 -2.210209 -0.000765 1.474926 5 1 0 -0.299953 -1.449341 -1.671790 6 1 0 -0.300595 1.450256 -1.671169 7 1 0 -3.406633 -0.000386 0.047275 8 8 0 -1.697366 1.167142 -0.172688 9 8 0 -1.697168 -1.167454 -0.173501 10 6 0 2.045072 -0.728667 -0.673023 11 6 0 2.044781 0.729016 -0.673067 12 6 0 1.286650 1.404382 0.212302 13 6 0 0.737050 0.771185 1.457026 14 6 0 0.737249 -0.771270 1.457014 15 6 0 1.287199 -1.404298 0.212360 16 1 0 2.577795 -1.226319 -1.478696 17 1 0 2.577280 1.226838 -1.478781 18 1 0 1.107027 2.474938 0.124997 19 1 0 1.367949 1.129802 2.300796 20 1 0 1.368084 -1.129733 2.300894 21 1 0 1.107972 -2.474917 0.125059 22 1 0 -0.281654 -1.157986 1.663034 23 1 0 -0.281913 1.157636 1.663252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287518 0.000000 3 C 2.287509 1.347216 0.000000 4 H 1.096647 3.031078 3.031108 0.000000 5 H 3.256030 1.068504 2.246797 3.955916 0.000000 6 H 3.255998 2.246793 1.068506 3.956009 2.899597 7 H 1.098265 2.958953 2.958911 1.862691 3.834855 8 O 1.456540 2.263340 1.406230 2.083663 3.323561 9 O 1.456546 1.406215 2.263322 2.083671 2.067980 10 C 4.592182 2.843114 3.169871 4.821923 2.648782 11 C 4.592097 3.169427 2.842960 4.821971 3.352680 12 C 3.914542 3.202431 2.544017 3.974504 3.769728 13 C 3.368328 3.300927 2.969433 3.046730 3.974368 14 C 3.368342 2.969762 3.301051 3.046557 3.365261 15 C 3.914730 2.544631 3.203030 3.974397 2.463960 16 H 5.422286 3.408779 3.863453 5.757677 2.892828 17 H 5.422146 3.862831 3.408531 5.757730 3.934165 18 H 4.270501 3.863108 2.873241 4.353788 4.539603 19 H 4.341832 4.402953 4.042370 3.842324 5.021485 20 H 4.341764 4.042778 4.403065 3.842001 4.320499 21 H 4.270785 2.874193 3.863929 4.353606 2.502544 22 H 2.700877 2.849443 3.352342 2.256960 3.347577 23 H 2.700976 3.352317 2.849142 2.257363 4.233103 6 7 8 9 10 6 H 0.000000 7 H 3.834695 0.000000 8 O 2.067987 2.081610 0.000000 9 O 3.323527 2.081600 2.334596 0.000000 10 C 3.353529 5.547099 4.224958 3.800844 0.000000 11 C 2.648997 5.546966 3.800789 4.224730 1.457683 12 C 2.463517 4.901786 3.018087 3.958074 2.430823 13 C 3.365034 4.444416 2.956202 3.513169 2.915062 14 C 3.974648 4.444478 3.512936 2.956674 2.499854 15 C 3.770576 4.902068 3.958307 3.018514 1.347127 16 H 3.935254 6.296417 5.070633 4.470157 1.086536 17 H 2.892939 6.296200 4.470128 5.070236 2.180938 18 H 2.501516 5.148436 3.108627 4.606476 3.432178 19 H 4.320097 5.399288 3.938994 4.560095 3.571554 20 H 5.021764 5.399272 4.559740 3.939520 3.076255 21 H 4.540647 5.148884 4.606861 3.109245 2.136465 22 H 4.233226 3.703540 3.283343 2.318756 3.324926 23 H 3.347289 3.703549 2.318248 3.283695 3.798839 11 12 13 14 15 11 C 0.000000 12 C 1.347131 0.000000 13 C 2.499847 1.500779 0.000000 14 C 2.915089 2.566050 1.542455 0.000000 15 C 2.430831 2.808680 2.566044 1.500776 0.000000 16 H 2.180935 3.383359 3.999604 3.494720 2.134710 17 H 1.086534 2.134716 3.494715 3.999630 3.383363 18 H 2.136476 1.089025 2.194074 3.528296 3.884399 19 H 3.076132 2.108035 1.112918 2.173436 3.284774 20 H 3.571738 3.284903 2.173431 1.112916 2.108056 21 H 3.432172 3.884392 3.528299 2.194071 1.089022 22 H 3.798743 3.336156 2.191324 1.109125 2.150912 23 H 3.324997 2.150936 1.109125 2.191325 3.336271 16 17 18 19 20 16 H 0.000000 17 H 2.453158 0.000000 18 H 4.293517 2.508286 0.000000 19 H 4.615148 3.969521 2.571298 0.000000 20 H 3.969638 4.615357 4.218569 2.259534 0.000000 21 H 2.508268 4.293502 4.949855 4.218461 2.571271 22 H 4.248716 4.871539 4.182359 2.891696 1.768983 23 H 4.871653 4.248781 2.455741 1.768977 2.891562 21 22 23 21 H 0.000000 22 H 2.455755 0.000000 23 H 4.182494 2.315623 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8287786 1.0391919 0.9767248 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2816997648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000083 0.000000 0.000175 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369523283857E-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 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002259023 -0.000001737 0.000806358 2 6 -0.011120304 0.000201088 -0.008780121 3 6 -0.011124969 -0.000200502 -0.008784996 4 1 -0.000065125 0.000000351 0.000045815 5 1 -0.000501904 -0.000018544 -0.000291249 6 1 -0.000500828 0.000018602 -0.000290305 7 1 -0.000232546 -0.000000544 0.000189022 8 8 -0.003671151 -0.000164866 -0.000345625 9 8 -0.003662183 0.000159913 -0.000331258 10 6 0.001001565 -0.000382221 0.000050084 11 6 0.001005698 0.000381792 0.000053034 12 6 0.012176336 0.002483047 0.006925730 13 6 0.002486050 0.000095223 0.001257373 14 6 0.002480087 -0.000094916 0.001252162 15 6 0.012161600 -0.002476582 0.006916047 16 1 -0.000161440 0.000062226 -0.000217178 17 1 -0.000161244 -0.000062458 -0.000217095 18 1 0.001723081 0.000333196 0.001023127 19 1 -0.000652962 -0.000015433 0.000684470 20 1 -0.000653246 0.000014337 0.000683349 21 1 0.001721950 -0.000332418 0.001022429 22 1 0.000005053 0.000081512 -0.000825630 23 1 0.000005507 -0.000081065 -0.000825541 ------------------------------------------------------------------- Cartesian Forces: Max 0.012176336 RMS 0.003549051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002353769 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.83433 # 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 -2.365763 -0.000406 0.389950 2 6 0 -0.778611 -0.673097 -1.113816 3 6 0 -0.778817 0.673566 -1.113446 4 1 0 -2.211039 -0.000760 1.475573 5 1 0 -0.307848 -1.449664 -1.676604 6 1 0 -0.308474 1.450580 -1.675969 7 1 0 -3.410234 -0.000395 0.050272 8 8 0 -1.700988 1.166976 -0.173151 9 8 0 -1.700781 -1.167292 -0.173950 10 6 0 2.046384 -0.729093 -0.673000 11 6 0 2.046099 0.729442 -0.673041 12 6 0 1.301829 1.407278 0.220922 13 6 0 0.740299 0.771260 1.458653 14 6 0 0.740491 -0.771345 1.458634 15 6 0 1.302360 -1.407185 0.220968 16 1 0 2.575682 -1.225526 -1.481823 17 1 0 2.575171 1.226042 -1.481906 18 1 0 1.132978 2.480115 0.140384 19 1 0 1.358701 1.129864 2.311398 20 1 0 1.358831 -1.129810 2.311480 21 1 0 1.133906 -2.480084 0.140436 22 1 0 -0.281890 -1.156902 1.650893 23 1 0 -0.282142 1.156559 1.651113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287549 0.000000 3 C 2.287540 1.346664 0.000000 4 H 1.096593 3.034603 3.034633 0.000000 5 H 3.256686 1.068364 2.246567 3.956977 0.000000 6 H 3.256658 2.246564 1.068365 3.957064 2.900244 7 H 1.098318 2.955177 2.955135 1.862674 3.835007 8 O 1.456637 2.263073 1.406417 2.083758 3.323855 9 O 1.456643 1.406404 2.263058 2.083767 2.068323 10 C 4.596509 2.859729 3.184840 4.824156 2.658732 11 C 4.596429 3.184397 2.859585 4.824205 3.361057 12 C 3.932096 3.230745 2.578364 3.987099 3.788638 13 C 3.374199 3.318260 2.988805 3.050688 3.982581 14 C 3.374203 2.989117 3.318382 3.050510 3.374737 15 C 3.932266 2.578948 3.231329 3.986983 2.489047 16 H 5.424236 3.419340 3.872326 5.758379 2.898779 17 H 5.424099 3.871701 3.419097 5.758431 3.938160 18 H 4.296098 3.894861 2.913876 4.372633 4.562958 19 H 4.340635 4.421636 4.062850 3.836660 5.033439 20 H 4.340557 4.063237 4.421745 3.836335 4.334159 21 H 4.296364 2.914801 3.895669 4.372446 2.538120 22 H 2.696292 2.850336 3.352480 2.255885 3.340452 23 H 2.696401 3.352455 2.850045 2.256290 4.226909 6 7 8 9 10 6 H 0.000000 7 H 3.834860 0.000000 8 O 2.068330 2.081873 0.000000 9 O 3.323828 2.081864 2.334268 0.000000 10 C 3.361886 5.552370 4.229388 3.805564 0.000000 11 C 2.658932 5.552244 3.805520 4.229160 1.458535 12 C 2.488604 4.920793 3.038083 3.974921 2.432599 13 C 3.374502 4.450384 2.962981 3.518842 2.915624 14 C 3.982840 4.450435 3.518612 2.963429 2.500202 15 C 3.789457 4.921051 3.975140 3.038480 1.346314 16 H 3.939237 6.299163 5.072139 4.472365 1.086644 17 H 2.898877 6.298952 4.472344 5.071741 2.180939 18 H 2.537098 5.177049 3.139108 4.629533 3.434374 19 H 4.333755 5.397492 3.941581 4.562270 3.582634 20 H 5.033694 5.397465 4.561920 3.942079 3.088758 21 H 4.563979 5.177470 4.629903 3.139699 2.135478 22 H 4.227018 3.699465 3.277405 2.311582 3.317283 23 H 3.340153 3.699486 2.311098 3.277754 3.791994 11 12 13 14 15 11 C 0.000000 12 C 1.346317 0.000000 13 C 2.500196 1.500604 0.000000 14 C 2.915649 2.567767 1.542604 0.000000 15 C 2.432607 2.814463 2.567761 1.500602 0.000000 16 H 2.180937 3.384331 4.000273 3.495782 2.133974 17 H 1.086642 2.133980 3.495779 4.000298 3.384333 18 H 2.135488 1.089026 2.193677 3.530414 3.891823 19 H 3.088645 2.109570 1.112741 2.173473 3.287809 20 H 3.582809 3.287932 2.173468 1.112739 2.109589 21 H 3.434370 3.891819 3.530419 2.193675 1.089024 22 H 3.791899 3.335866 2.190807 1.109450 2.148761 23 H 3.317352 2.148784 1.109451 2.190807 3.335977 16 17 18 19 20 16 H 0.000000 17 H 2.451567 0.000000 18 H 4.294732 2.506880 0.000000 19 H 4.627897 3.984747 2.566599 0.000000 20 H 3.984851 4.628099 4.218558 2.259674 0.000000 21 H 2.506862 4.294718 4.960199 4.218451 2.566566 22 H 4.240794 4.863707 4.184660 2.890865 1.768919 23 H 4.863823 4.240858 2.456963 1.768913 2.890737 21 22 23 21 H 0.000000 22 H 2.456983 0.000000 23 H 4.184794 2.313460 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8222741 1.0323796 0.9716627 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8053904437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000100 0.000000 0.000173 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391972201732E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=7.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002167859 -0.000001585 0.000711268 2 6 -0.010069411 0.000140246 -0.007759438 3 6 -0.010072306 -0.000139820 -0.007762654 4 1 -0.000042635 0.000000325 0.000036095 5 1 -0.000529680 -0.000011030 -0.000327595 6 1 -0.000528720 0.000011065 -0.000326750 7 1 -0.000228824 -0.000000523 0.000196583 8 8 -0.003704192 -0.000189307 -0.000610824 9 8 -0.003695118 0.000185176 -0.000597363 10 6 0.000988282 -0.000284129 0.000018845 11 6 0.000992175 0.000283732 0.000021839 12 6 0.011091593 0.001975967 0.006278844 13 6 0.002487530 0.000073325 0.001279092 14 6 0.002482064 -0.000072924 0.001274370 15 6 0.011079032 -0.001970541 0.006270547 16 1 -0.000119899 0.000045529 -0.000174221 17 1 -0.000119634 -0.000045696 -0.000174045 18 1 0.001629985 0.000273597 0.000964242 19 1 -0.000587683 -0.000003018 0.000612463 20 1 -0.000588033 0.000002035 0.000611521 21 1 0.001628860 -0.000272880 0.000963566 22 1 0.000037012 0.000078110 -0.000753276 23 1 0.000037460 -0.000077656 -0.000753108 ------------------------------------------------------------------- Cartesian Forces: Max 0.011091593 RMS 0.003225000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002551824 at pt 72 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.09204 # 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 -2.368805 -0.000408 0.390907 2 6 0 -0.792326 -0.672881 -1.124269 3 6 0 -0.792535 0.673350 -1.123903 4 1 0 -2.211571 -0.000755 1.476123 5 1 0 -0.316835 -1.449863 -1.682285 6 1 0 -0.317445 1.450780 -1.681637 7 1 0 -3.414121 -0.000404 0.053678 8 8 0 -1.704994 1.166779 -0.173927 9 8 0 -1.704777 -1.167099 -0.174713 10 6 0 2.047814 -0.729432 -0.673012 11 6 0 2.047534 0.729780 -0.673048 12 6 0 1.316992 1.409786 0.229495 13 6 0 0.743859 0.771312 1.460453 14 6 0 0.744043 -0.771396 1.460428 15 6 0 1.317507 -1.409686 0.229530 16 1 0 2.573977 -1.224899 -1.484593 17 1 0 2.573472 1.225412 -1.484672 18 1 0 1.159732 2.484913 0.156195 19 1 0 1.349686 1.130100 2.321844 20 1 0 1.349809 -1.130062 2.321910 21 1 0 1.160642 -2.484870 0.156236 22 1 0 -0.281643 -1.155793 1.638813 23 1 0 -0.281888 1.155457 1.639037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287633 0.000000 3 C 2.287625 1.346231 0.000000 4 H 1.096548 3.037771 3.037799 0.000000 5 H 3.257242 1.068258 2.246355 3.957965 0.000000 6 H 3.257218 2.246354 1.068258 3.958045 2.900643 7 H 1.098367 2.951880 2.951840 1.862653 3.835060 8 O 1.456712 2.262844 1.406595 2.083848 3.323995 9 O 1.456718 1.406583 2.262830 2.083857 2.068602 10 C 4.601079 2.876321 3.199794 4.826191 2.670060 11 C 4.601003 3.199353 2.876186 4.826241 3.370407 12 C 3.949659 3.258742 2.612303 3.999308 3.808134 13 C 3.380556 3.335618 3.008156 3.054653 3.991929 14 C 3.380551 3.008453 3.335735 3.054471 3.385620 15 C 3.949810 2.612861 3.259309 3.999184 2.515497 16 H 5.426599 3.430241 3.881604 5.758979 2.906284 17 H 5.426466 3.880979 3.430004 5.759031 3.943351 18 H 4.322324 3.927057 2.954955 4.391633 4.587234 19 H 4.339786 4.440118 4.083002 3.831009 5.046439 20 H 4.339699 4.083369 4.440221 3.830681 4.348972 21 H 4.322570 2.955855 3.927850 4.391440 2.575721 22 H 2.692290 2.851074 3.352518 2.255039 3.334278 23 H 2.692411 3.352495 2.850794 2.255448 4.221385 6 7 8 9 10 6 H 0.000000 7 H 3.834926 0.000000 8 O 2.068608 2.082123 0.000000 9 O 3.323974 2.082114 2.333878 0.000000 10 C 3.371216 5.558084 4.234179 3.810748 0.000000 11 C 2.670247 5.557966 3.810716 4.233950 1.459212 12 C 2.515053 4.939937 3.058464 3.991843 2.434106 13 C 3.385377 4.456833 2.970602 3.525199 2.916197 14 C 3.992167 4.456872 3.524972 2.971024 2.500629 15 C 3.808923 4.940172 3.992049 3.058833 1.345614 16 H 3.944414 6.302618 5.074206 4.475139 1.086738 17 H 2.906370 6.302413 4.475127 5.073807 2.180945 18 H 2.574706 5.206481 3.170665 4.653182 3.436319 19 H 4.348565 5.395968 3.944780 4.565048 3.593661 20 H 5.046669 5.395928 4.564702 3.945250 3.101173 21 H 4.588230 5.206875 4.653538 3.171226 2.134547 22 H 4.221480 3.695943 3.272048 2.305280 3.309485 23 H 3.333970 3.695979 2.304821 3.272395 3.784955 11 12 13 14 15 11 C 0.000000 12 C 1.345617 0.000000 13 C 2.500624 1.500463 0.000000 14 C 2.916220 2.569245 1.542709 0.000000 15 C 2.434112 2.819472 2.569240 1.500461 0.000000 16 H 2.180944 3.385213 4.000935 3.496780 2.133327 17 H 1.086736 2.133332 3.496778 4.000958 3.385215 18 H 2.134556 1.089037 2.193278 3.532332 3.898483 19 H 3.101068 2.111212 1.112541 2.173598 3.290793 20 H 3.593829 3.290912 2.173593 1.112540 2.111229 21 H 3.436316 3.898481 3.532338 2.193276 1.089036 22 H 3.784859 3.335267 2.190251 1.109781 2.146583 23 H 3.309554 2.146604 1.109782 2.190251 3.335375 16 17 18 19 20 16 H 0.000000 17 H 2.450311 0.000000 18 H 4.295926 2.505484 0.000000 19 H 4.640459 3.999537 2.561569 0.000000 20 H 3.999631 4.640655 4.218352 2.260162 0.000000 21 H 2.505467 4.295912 4.969783 4.218246 2.561529 22 H 4.232612 4.855716 4.186939 2.890168 1.768876 23 H 4.855833 4.232674 2.458565 1.768870 2.890043 21 22 23 21 H 0.000000 22 H 2.458590 0.000000 23 H 4.187072 2.311250 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8160403 1.0254155 0.9664974 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3249462535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000119 0.000000 0.000173 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412403732034E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002069853 -0.000001439 0.000619936 2 6 -0.009078012 0.000098384 -0.006812360 3 6 -0.009079642 -0.000098146 -0.006814337 4 1 -0.000020979 0.000000298 0.000026523 5 1 -0.000535813 -0.000006288 -0.000342041 6 1 -0.000534948 0.000006305 -0.000341278 7 1 -0.000223537 -0.000000497 0.000202405 8 8 -0.003720970 -0.000191706 -0.000842019 9 8 -0.003712018 0.000188335 -0.000829586 10 6 0.000977225 -0.000213254 0.000009662 11 6 0.000980878 0.000212915 0.000012616 12 6 0.010068745 0.001546563 0.005666488 13 6 0.002469488 0.000055534 0.001275541 14 6 0.002464530 -0.000055088 0.001271312 15 6 0.010058055 -0.001542017 0.005659402 16 1 -0.000087751 0.000032603 -0.000140088 17 1 -0.000087431 -0.000032718 -0.000139847 18 1 0.001518843 0.000216464 0.000895025 19 1 -0.000518643 0.000004549 0.000542169 20 1 -0.000519043 -0.000005424 0.000541381 21 1 0.001517763 -0.000215823 0.000894388 22 1 0.000066341 0.000072818 -0.000677759 23 1 0.000066771 -0.000072369 -0.000677532 ------------------------------------------------------------------- Cartesian Forces: Max 0.010068745 RMS 0.002923371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002805790 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.34976 # 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 -2.372003 -0.000410 0.391823 2 6 0 -0.805934 -0.672710 -1.134365 3 6 0 -0.806145 0.673179 -1.134001 4 1 0 -2.211766 -0.000750 1.476564 5 1 0 -0.326728 -1.449972 -1.688645 6 1 0 -0.327322 1.450890 -1.687984 7 1 0 -3.418306 -0.000413 0.057525 8 8 0 -1.709423 1.166568 -0.175037 9 8 0 -1.709195 -1.166892 -0.175809 10 6 0 2.049382 -0.729702 -0.673030 11 6 0 2.049108 0.730049 -0.673061 12 6 0 1.332144 1.411929 0.238015 13 6 0 0.747748 0.771344 1.462418 14 6 0 0.747925 -0.771428 1.462386 15 6 0 1.332642 -1.411823 0.238040 16 1 0 2.572625 -1.224413 -1.487062 17 1 0 2.572126 1.224925 -1.487137 18 1 0 1.187035 2.489271 0.172271 19 1 0 1.341043 1.130464 2.332078 20 1 0 1.341157 -1.130441 2.332131 21 1 0 1.187925 -2.489216 0.172300 22 1 0 -0.280860 -1.154682 1.626908 23 1 0 -0.281097 1.154355 1.627136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287751 0.000000 3 C 2.287744 1.345889 0.000000 4 H 1.096512 3.040533 3.040559 0.000000 5 H 3.257718 1.068177 2.246162 3.958809 0.000000 6 H 3.257697 2.246161 1.068177 3.958883 2.900863 7 H 1.098410 2.949080 2.949042 1.862635 3.835126 8 O 1.456771 2.262641 1.406754 2.083931 3.324025 9 O 1.456777 1.406743 2.262630 2.083939 2.068822 10 C 4.605911 2.892907 3.214748 4.827992 2.682567 11 C 4.605841 3.214311 2.892779 4.828043 3.380607 12 C 3.967248 3.286415 2.645838 4.011104 3.828101 13 C 3.387421 3.352984 3.027477 3.058603 4.002243 14 C 3.387406 3.027761 3.353096 3.058417 3.397691 15 C 3.967383 2.646373 3.286965 4.010972 2.543046 16 H 5.429341 3.441429 3.891221 5.759412 2.915092 17 H 5.429212 3.890599 3.441198 5.759464 3.949562 18 H 4.348961 3.959462 2.996215 4.410581 4.612171 19 H 4.339374 4.458382 4.102832 3.825440 5.060269 20 H 4.339276 4.103183 4.458478 3.825109 4.364697 21 H 4.349187 2.997089 3.960238 4.410382 2.614827 22 H 2.688988 2.851776 3.352554 2.254453 3.328993 23 H 2.689120 3.352537 2.851506 2.254866 4.216516 6 7 8 9 10 6 H 0.000000 7 H 3.835005 0.000000 8 O 2.068828 2.082357 0.000000 9 O 3.324008 2.082349 2.333460 0.000000 10 C 3.381395 5.564277 4.239393 3.816447 0.000000 11 C 2.682741 5.564166 3.816429 4.239161 1.459751 12 C 2.542600 4.959239 3.079276 4.008904 2.435368 13 C 3.397439 4.463781 2.979119 3.532296 2.916767 14 C 4.002460 4.463807 3.532073 2.979516 2.501107 15 C 3.828861 4.959453 4.009101 3.079617 1.345010 16 H 3.950609 6.306757 5.076823 4.478469 1.086817 17 H 2.915167 6.306561 4.478467 5.076424 2.180963 18 H 2.613820 5.236492 3.203066 4.677268 3.438017 19 H 4.364288 5.394800 3.948705 4.568511 3.604529 20 H 5.060476 5.394746 4.568171 3.949144 3.113384 21 H 4.613141 5.236857 4.677609 3.203596 2.133678 22 H 4.216595 3.693083 3.267415 2.300017 3.301568 23 H 3.328677 3.693135 2.299585 3.267761 3.777772 11 12 13 14 15 11 C 0.000000 12 C 1.345012 0.000000 13 C 2.501103 1.500343 0.000000 14 C 2.916788 2.570495 1.542772 0.000000 15 C 2.435374 2.823752 2.570491 1.500341 0.000000 16 H 2.180961 3.385999 4.001582 3.497710 2.132758 17 H 1.086816 2.132763 3.497709 4.001603 3.386000 18 H 2.133686 1.089057 2.192881 3.534031 3.904364 19 H 3.113286 2.112913 1.112328 2.173786 3.293674 20 H 3.604691 3.293789 2.173781 1.112327 2.112928 21 H 3.438015 3.904364 3.534037 2.192879 1.089056 22 H 3.777674 3.334411 2.189674 1.110112 2.144403 23 H 3.301636 2.144422 1.110113 2.189673 3.334518 16 17 18 19 20 16 H 0.000000 17 H 2.449338 0.000000 18 H 4.297057 2.504133 0.000000 19 H 4.652749 4.013838 2.556334 0.000000 20 H 4.013923 4.652939 4.217946 2.260905 0.000000 21 H 2.504118 4.297045 4.978488 4.217840 2.556290 22 H 4.224222 4.847611 4.189162 2.889589 1.768861 23 H 4.847731 4.224282 2.460497 1.768856 2.889467 21 22 23 21 H 0.000000 22 H 2.460527 0.000000 23 H 4.189294 2.309037 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8100846 1.0183012 0.9612155 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8404617674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000140 0.000000 0.000174 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.430928534818E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001968939 -0.000001300 0.000534626 2 6 -0.008151755 0.000069297 -0.005945594 3 6 -0.008152525 -0.000069241 -0.005946694 4 1 -0.000001095 0.000000273 0.000017337 5 1 -0.000526163 -0.000003289 -0.000340671 6 1 -0.000525383 0.000003289 -0.000339987 7 1 -0.000216955 -0.000000466 0.000206448 8 8 -0.003721774 -0.000178435 -0.001036495 9 8 -0.003713148 0.000175733 -0.001025170 10 6 0.000970544 -0.000162115 0.000019745 11 6 0.000973951 0.000161850 0.000022588 12 6 0.009108063 0.001190546 0.005089163 13 6 0.002438199 0.000042050 0.001252777 14 6 0.002433746 -0.000041595 0.001249029 15 6 0.009098967 -0.001186741 0.005083130 16 1 -0.000062846 0.000022913 -0.000112780 17 1 -0.000062488 -0.000022988 -0.000112501 18 1 0.001396882 0.000164283 0.000819415 19 1 -0.000448733 0.000008657 0.000475554 20 1 -0.000449162 -0.000009429 0.000474897 21 1 0.001395870 -0.000163727 0.000818826 22 1 0.000092171 0.000066641 -0.000601954 23 1 0.000092572 -0.000066207 -0.000601690 ------------------------------------------------------------------- Cartesian Forces: Max 0.009108063 RMS 0.002644911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003086723 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.60748 # 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 -2.375364 -0.000412 0.392694 2 6 0 -0.819432 -0.672573 -1.144093 3 6 0 -0.819643 0.673043 -1.143731 4 1 0 -2.211589 -0.000744 1.476880 5 1 0 -0.337369 -1.450017 -1.695522 6 1 0 -0.337948 1.450935 -1.694847 7 1 0 -3.422802 -0.000422 0.061845 8 8 0 -1.714313 1.166359 -0.176497 9 8 0 -1.714075 -1.166685 -0.177255 10 6 0 2.051114 -0.729917 -0.673023 11 6 0 2.050846 0.730264 -0.673050 12 6 0 1.347279 1.413736 0.246469 13 6 0 0.751990 0.771360 1.464542 14 6 0 0.752159 -0.771443 1.464504 15 6 0 1.347763 -1.413624 0.246484 16 1 0 2.571586 -1.224045 -1.489274 17 1 0 2.571095 1.224556 -1.489343 18 1 0 1.214650 2.493154 0.188456 19 1 0 1.332903 1.130919 2.342059 20 1 0 1.333008 -1.130911 2.342099 21 1 0 1.215520 -2.493088 0.188474 22 1 0 -0.279494 -1.153584 1.615284 23 1 0 -0.279723 1.153265 1.615518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287890 0.000000 3 C 2.287883 1.345616 0.000000 4 H 1.096486 3.042853 3.042878 0.000000 5 H 3.258132 1.068119 2.245984 3.959448 0.000000 6 H 3.258113 2.245984 1.068118 3.959515 2.900952 7 H 1.098447 2.946796 2.946761 1.862622 3.835304 8 O 1.456819 2.262460 1.406888 2.084004 3.323978 9 O 1.456824 1.406879 2.262451 2.084011 2.068993 10 C 4.611035 2.909507 3.229723 4.829536 2.696090 11 C 4.610969 3.229292 2.909386 4.829589 3.391555 12 C 3.984880 3.313757 2.678962 4.022464 3.848435 13 C 3.394825 3.370354 3.046766 3.062532 4.013380 14 C 3.394800 3.047039 3.370458 3.062342 3.410762 15 C 3.985000 2.679476 3.314291 4.022325 2.571455 16 H 5.432440 3.452865 3.901126 5.759627 2.925000 17 H 5.432317 3.900508 3.452640 5.759679 3.956642 18 H 4.375818 3.991867 3.037413 4.429297 4.637535 19 H 4.339490 4.476425 4.122358 3.820028 5.074751 20 H 4.339381 4.122694 4.476513 3.819693 4.381138 21 H 4.376024 3.038262 3.992624 4.429091 2.654977 22 H 2.686485 2.852554 3.352684 2.254149 3.324553 23 H 2.686630 3.352674 2.852294 2.254566 4.212290 6 7 8 9 10 6 H 0.000000 7 H 3.835196 0.000000 8 O 2.068997 2.082575 0.000000 9 O 3.323966 2.082567 2.333044 0.000000 10 C 3.392323 5.570992 4.245096 3.822722 0.000000 11 C 2.696251 5.570888 3.822717 4.244863 1.460181 12 C 2.571007 4.978715 3.100555 4.026165 2.436411 13 C 3.410502 4.471252 2.988592 3.540196 2.917317 14 C 4.013576 4.471267 3.539978 2.988963 2.501605 15 C 3.849167 4.978908 4.026355 3.100868 1.344489 16 H 3.957672 6.311570 5.079994 4.482363 1.086885 17 H 2.925066 6.311383 4.482373 5.079595 2.180990 18 H 2.653980 5.266869 3.236108 4.701658 3.439477 19 H 4.380726 5.394074 3.953467 4.572745 3.615143 20 H 5.074934 5.394005 4.572411 3.953876 3.125290 21 H 4.638478 5.267205 4.701986 3.236607 2.132878 22 H 4.212351 3.690981 3.263636 2.295950 3.293566 23 H 3.324231 3.691049 2.295548 3.263981 3.770491 11 12 13 14 15 11 C 0.000000 12 C 1.344491 0.000000 13 C 2.501602 1.500239 0.000000 14 C 2.917336 2.571534 1.542803 0.000000 15 C 2.436416 2.827360 2.571530 1.500238 0.000000 16 H 2.180989 3.386683 4.002199 3.498566 2.132261 17 H 1.086884 2.132265 3.498565 4.002217 3.386683 18 H 2.132885 1.089081 2.192492 3.535503 3.909475 19 H 3.125196 2.114637 1.112105 2.174016 3.296415 20 H 3.615299 3.296529 2.174011 1.112104 2.114650 21 H 3.439475 3.909475 3.535509 2.192490 1.089080 22 H 3.770390 3.333344 2.189085 1.110439 2.142242 23 H 3.293634 2.142260 1.110441 2.189084 3.333450 16 17 18 19 20 16 H 0.000000 17 H 2.448600 0.000000 18 H 4.298095 2.502857 0.000000 19 H 4.664687 4.027595 2.551014 0.000000 20 H 4.027675 4.664872 4.217349 2.261830 0.000000 21 H 2.502843 4.298084 4.986241 4.217242 2.550966 22 H 4.215673 4.839433 4.191301 2.889114 1.768880 23 H 4.839556 4.215733 2.462713 1.768876 2.888994 21 22 23 21 H 0.000000 22 H 2.462747 0.000000 23 H 4.191431 2.306850 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044105 1.0110364 0.9558018 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3517216741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000162 0.000000 0.000175 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.447667985970E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001868023 -0.000001165 0.000456653 2 6 -0.007293505 0.000048944 -0.005161122 3 6 -0.007293718 -0.000049049 -0.005161652 4 1 0.000016343 0.000000248 0.000008684 5 1 -0.000505377 -0.000001385 -0.000328257 6 1 -0.000504681 0.000001370 -0.000327652 7 1 -0.000209271 -0.000000433 0.000208638 8 8 -0.003705544 -0.000155526 -0.001193126 9 8 -0.003697405 0.000153393 -0.001182964 10 6 0.000969323 -0.000125211 0.000045487 11 6 0.000972485 0.000125031 0.000048153 12 6 0.008208124 0.000901157 0.004546472 13 6 0.002397176 0.000032437 0.001215520 14 6 0.002393215 -0.000031997 0.001212231 15 6 0.008200383 -0.000897982 0.004541338 16 1 -0.000043110 0.000015868 -0.000090507 17 1 -0.000042734 -0.000015914 -0.000090209 18 1 0.001269791 0.000118571 0.000740665 19 1 -0.000380100 0.000010505 0.000413787 20 1 -0.000380537 -0.000011179 0.000413238 21 1 0.001268860 -0.000118095 0.000740129 22 1 0.000113969 0.000060306 -0.000527894 23 1 0.000114335 -0.000059895 -0.000527613 ------------------------------------------------------------------- Cartesian Forces: Max 0.008208124 RMS 0.002389369 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= -0.0000018920 Current lowest Hessian eigenvalue = 0.0000033331 Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003372198 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.86519 # 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 -2.378901 -0.000415 0.393517 2 6 0 -0.832814 -0.672463 -1.153446 3 6 0 -0.833026 0.672933 -1.153085 4 1 0 -2.211021 -0.000739 1.477059 5 1 0 -0.348620 -1.450014 -1.702772 6 1 0 -0.349183 1.450932 -1.702083 7 1 0 -3.427623 -0.000432 0.066663 8 8 0 -1.719703 1.166162 -0.178320 9 8 0 -1.719453 -1.166492 -0.179063 10 6 0 2.053044 -0.730088 -0.672960 11 6 0 2.052781 0.730435 -0.672982 12 6 0 1.362384 1.415238 0.254835 13 6 0 0.756613 0.771362 1.466817 14 6 0 0.756775 -0.771445 1.466774 15 6 0 1.362855 -1.415120 0.254841 16 1 0 2.570845 -1.223770 -1.491252 17 1 0 2.570362 1.224280 -1.491314 18 1 0 1.242356 2.496545 0.204603 19 1 0 1.325394 1.131437 2.351751 20 1 0 1.325490 -1.131444 2.351779 21 1 0 1.243207 -2.496468 0.204609 22 1 0 -0.277506 -1.152505 1.604044 23 1 0 -0.277727 1.152195 1.604285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288040 0.000000 3 C 2.288034 1.345396 0.000000 4 H 1.096471 3.044704 3.044727 0.000000 5 H 3.258497 1.068077 2.245820 3.959831 0.000000 6 H 3.258481 2.245821 1.068076 3.959891 2.900946 7 H 1.098477 2.945052 2.945020 1.862616 3.835681 8 O 1.456860 2.262297 1.406996 2.084066 3.323883 9 O 1.456865 1.406988 2.262290 2.084073 2.069120 10 C 4.616484 2.926151 3.244747 4.830816 2.710497 11 C 4.616424 3.244323 2.926036 4.830870 3.403168 12 C 4.002564 3.340756 2.711657 4.033367 3.869035 13 C 3.402802 3.387726 3.066028 3.066447 4.025214 14 C 3.402768 3.066291 3.387824 3.066253 3.424671 15 C 4.002669 2.712152 3.341273 4.033222 2.600502 16 H 5.435893 3.464526 3.911288 5.759593 2.935847 17 H 5.435776 3.910677 3.464308 5.759647 3.964470 18 H 4.402726 4.024082 3.078325 4.447627 4.663112 19 H 4.340227 4.494255 4.141603 3.814858 5.089732 20 H 4.340107 4.141925 4.494334 3.814517 4.398126 21 H 4.402912 3.079150 4.024820 4.447413 2.695752 22 H 2.684874 2.853517 3.352996 2.254145 3.320934 23 H 2.685032 3.352996 2.853268 2.254566 4.208698 6 7 8 9 10 6 H 0.000000 7 H 3.835585 0.000000 8 O 2.069124 2.082775 0.000000 9 O 3.323874 2.082768 2.332655 0.000000 10 C 3.403915 5.578275 4.251359 3.829637 0.000000 11 C 2.710646 5.578179 3.829646 4.251122 1.460522 12 C 2.600051 4.998370 3.122327 4.043677 2.437260 13 C 3.424402 4.479278 2.999080 3.548958 2.917830 14 C 4.025389 4.479281 3.548745 2.999424 2.502096 15 C 3.869739 4.998543 4.043860 3.122613 1.344040 16 H 3.965481 6.317062 5.083735 4.486845 1.086942 17 H 2.935905 6.316885 4.486868 5.083336 2.181026 18 H 2.694764 5.297417 3.269608 4.726241 3.440710 19 H 4.397711 5.393879 3.959177 4.577837 3.625414 20 H 5.089892 5.393796 4.577510 3.959554 3.136793 21 H 4.664027 5.297724 4.726556 3.270076 2.132150 22 H 4.208741 3.689722 3.260824 2.293224 3.285521 23 H 3.320606 3.689807 2.292852 3.261167 3.763154 11 12 13 14 15 11 C 0.000000 12 C 1.344042 0.000000 13 C 2.502093 1.500146 0.000000 14 C 2.917847 2.572380 1.542807 0.000000 15 C 2.437264 2.830358 2.572377 1.500144 0.000000 16 H 2.181025 3.387264 4.002770 3.499338 2.131829 17 H 1.086941 2.131833 3.499337 4.002786 3.387265 18 H 2.132156 1.089107 2.192119 3.536753 3.913843 19 H 3.136703 2.116357 1.111878 2.174275 3.298998 20 H 3.625566 3.299110 2.174270 1.111878 2.116369 21 H 3.440709 3.913844 3.536758 2.192118 1.089106 22 H 3.763051 3.332103 2.188492 1.110760 2.140117 23 H 3.285589 2.140134 1.110761 2.188491 3.332209 16 17 18 19 20 16 H 0.000000 17 H 2.448050 0.000000 18 H 4.299017 2.501678 0.000000 19 H 4.676197 4.040756 2.545714 0.000000 20 H 4.040832 4.676378 4.216584 2.262882 0.000000 21 H 2.501665 4.299007 4.993013 4.216476 2.545663 22 H 4.207023 4.831222 4.193326 2.888728 1.768940 23 H 4.831348 4.207082 2.465165 1.768936 2.888609 21 22 23 21 H 0.000000 22 H 2.465202 0.000000 23 H 4.193456 2.304700 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990199 1.0036205 0.9502415 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8583260793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000186 0.000000 0.000178 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462748717234E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001769131 -0.000001035 0.000386524 2 6 -0.006504154 0.000034625 -0.004457797 3 6 -0.006504058 -0.000034860 -0.004457997 4 1 0.000030868 0.000000225 0.000000643 5 1 -0.000477054 -0.000000184 -0.000308427 6 1 -0.000476441 0.000000157 -0.000307905 7 1 -0.000200622 -0.000000397 0.000208885 8 8 -0.003670651 -0.000128070 -0.001311924 9 8 -0.003663137 0.000126401 -0.001302931 10 6 0.000973987 -0.000098508 0.000082741 11 6 0.000976891 0.000098413 0.000085191 12 6 0.007367013 0.000670401 0.004037927 13 6 0.002347776 0.000025944 0.001167389 14 6 0.002344288 -0.000025534 0.001164529 15 6 0.007360421 -0.000667753 0.004033564 16 1 -0.000026780 0.000010899 -0.000071853 17 1 -0.000026400 -0.000010923 -0.000071554 18 1 0.001141905 0.000080049 0.000661380 19 1 -0.000314317 0.000010976 0.000357424 20 1 -0.000314742 -0.000011559 0.000356963 21 1 0.001141063 -0.000079650 0.000660897 22 1 0.000131475 0.000054238 -0.000456974 23 1 0.000131801 -0.000053855 -0.000456694 ------------------------------------------------------------------- Cartesian Forces: Max 0.007367013 RMS 0.002155902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003644634 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.12290 # 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 -2.382626 -0.000417 0.394289 2 6 0 -0.846076 -0.672375 -1.162418 3 6 0 -0.846288 0.672843 -1.162057 4 1 0 -2.210053 -0.000733 1.477088 5 1 0 -0.360356 -1.449977 -1.710267 6 1 0 -0.360905 1.450894 -1.709566 7 1 0 -3.432783 -0.000442 0.071999 8 8 0 -1.725627 1.165989 -0.180513 9 8 0 -1.725366 -1.166321 -0.181242 10 6 0 2.055210 -0.730224 -0.672804 11 6 0 2.054954 0.730570 -0.672821 12 6 0 1.377436 1.416467 0.263087 13 6 0 0.761643 0.771356 1.469241 14 6 0 0.761798 -0.771437 1.469191 15 6 0 1.377893 -1.416344 0.263084 16 1 0 2.570408 -1.223568 -1.493004 17 1 0 2.569935 1.224077 -1.493058 18 1 0 1.269941 2.499447 0.220564 19 1 0 1.318642 1.131998 2.361124 20 1 0 1.318727 -1.132019 2.361142 21 1 0 1.270772 -2.499360 0.220558 22 1 0 -0.274866 -1.151444 1.593291 23 1 0 -0.275079 1.151143 1.593539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288198 0.000000 3 C 2.288193 1.345218 0.000000 4 H 1.096465 3.046067 3.046087 0.000000 5 H 3.258827 1.068048 2.245669 3.959913 0.000000 6 H 3.258813 2.245669 1.068047 3.959966 2.900870 7 H 1.098500 2.943864 2.943835 1.862618 3.836330 8 O 1.456896 2.262151 1.407075 2.084118 3.323761 9 O 1.456900 1.407068 2.262145 2.084124 2.069209 10 C 4.622304 2.942878 3.259855 4.831838 2.725681 11 C 4.622248 3.259438 2.942768 4.831893 3.415377 12 C 4.020303 3.367393 2.743895 4.043801 3.889801 13 C 3.411390 3.405106 3.085267 3.070367 4.037631 14 C 3.411347 3.085521 3.405195 3.070169 3.439273 15 C 4.020394 2.744374 3.367894 4.043651 2.629973 16 H 5.439717 3.476416 3.921698 5.759303 2.947515 17 H 5.439607 3.921095 3.476205 5.759359 3.972953 18 H 4.429531 4.055937 3.118742 4.465435 4.688702 19 H 4.341681 4.511886 4.160595 3.810025 5.105081 20 H 4.341549 4.160904 4.511956 3.809678 4.415516 21 H 4.429697 3.119543 4.056654 4.465215 2.736763 22 H 2.684236 2.854772 3.353579 2.254459 3.318120 23 H 2.684408 3.353588 2.854533 2.254884 4.205737 6 7 8 9 10 6 H 0.000000 7 H 3.836246 0.000000 8 O 2.069213 2.082956 0.000000 9 O 3.323754 2.082950 2.332310 0.000000 10 C 3.416103 5.586178 4.258251 3.837260 0.000000 11 C 2.725817 5.586089 3.837284 4.258011 1.460794 12 C 2.629520 5.018202 3.144602 4.061478 2.437940 13 C 3.438996 4.487891 3.010636 3.558637 2.918289 14 C 4.037785 4.487883 3.558430 3.010954 2.502550 15 C 3.890478 5.018356 4.061657 3.144861 1.343654 16 H 3.973945 6.323257 5.088077 4.491956 1.086989 17 H 2.947566 6.323091 4.491993 5.087679 2.181067 18 H 2.735786 5.327958 3.303393 4.750912 3.441733 19 H 4.415098 5.394308 3.965936 4.583872 3.635261 20 H 5.105219 5.394209 4.583551 3.966282 3.147804 21 H 4.689590 5.328236 4.751216 3.303828 2.131498 22 H 4.205761 3.689387 3.259077 2.291972 3.277479 23 H 3.317788 3.689489 2.291630 3.259420 3.755808 11 12 13 14 15 11 C 0.000000 12 C 1.343655 0.000000 13 C 2.502548 1.500059 0.000000 14 C 2.918303 2.573057 1.542793 0.000000 15 C 2.437944 2.832811 2.573054 1.500057 0.000000 16 H 2.181066 3.387746 4.003279 3.500013 2.131455 17 H 1.086988 2.131458 3.500013 4.003293 3.387746 18 H 2.131503 1.089132 2.191771 3.537791 3.917510 19 H 3.147717 2.118051 1.111651 2.174554 3.301413 20 H 3.635409 3.301524 2.174549 1.111650 2.118062 21 H 3.441732 3.917511 3.537797 2.191770 1.089132 22 H 3.755703 3.330723 2.187898 1.111071 2.138045 23 H 3.277548 2.138061 1.111072 2.187896 3.330828 16 17 18 19 20 16 H 0.000000 17 H 2.447645 0.000000 18 H 4.299810 2.500610 0.000000 19 H 4.687207 4.053262 2.540529 0.000000 20 H 4.053335 4.687384 4.215685 2.264017 0.000000 21 H 2.500599 4.299802 4.998808 4.215576 2.540476 22 H 4.198333 4.823023 4.195214 2.888416 1.769043 23 H 4.823152 4.198393 2.467808 1.769040 2.888297 21 22 23 21 H 0.000000 22 H 2.467847 0.000000 23 H 4.195343 2.302587 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939142 0.9960532 0.9445201 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3597932299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000211 0.000000 0.000182 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.476298586962E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001673586 -0.000000908 0.000324117 2 6 -0.005783092 0.000024517 -0.003832341 3 6 -0.005782850 -0.000024846 -0.003832374 4 1 0.000042190 0.000000204 -0.000006756 5 1 -0.000443953 0.000000547 -0.000283921 6 1 -0.000443427 -0.000000581 -0.000283484 7 1 -0.000191111 -0.000000361 0.000207087 8 8 -0.003615523 -0.000099938 -0.001393771 9 8 -0.003608727 0.000098633 -0.001385919 10 6 0.000984465 -0.000079004 0.000127174 11 6 0.000987104 0.000078988 0.000129388 12 6 0.006582927 0.000489854 0.003563224 13 6 0.002289892 0.000021738 0.001111087 14 6 0.002286855 -0.000021362 0.001108620 15 6 0.006577310 -0.000487647 0.003559517 16 1 -0.000012528 0.000007499 -0.000055804 17 1 -0.000012158 -0.000007508 -0.000055519 18 1 0.001016448 0.000048848 0.000583587 19 1 -0.000252524 0.000010663 0.000306654 20 1 -0.000252919 -0.000011165 0.000306266 21 1 0.001015694 -0.000048523 0.000583154 22 1 0.000144614 0.000048614 -0.000390125 23 1 0.000144900 -0.000048265 -0.000389862 ------------------------------------------------------------------- Cartesian Forces: Max 0.006582927 RMS 0.001943294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003887099 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.38061 # 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 -2.386556 -0.000419 0.395007 2 6 0 -0.859215 -0.672303 -1.171007 3 6 0 -0.859426 0.672770 -1.170646 4 1 0 -2.208690 -0.000728 1.476955 5 1 0 -0.372466 -1.449915 -1.717891 6 1 0 -0.373000 1.450830 -1.717178 7 1 0 -3.438292 -0.000452 0.077860 8 8 0 -1.732115 1.165844 -0.183077 9 8 0 -1.731842 -1.166178 -0.183793 10 6 0 2.057659 -0.730332 -0.672521 11 6 0 2.057409 0.730678 -0.672533 12 6 0 1.392400 1.417457 0.271192 13 6 0 0.767105 0.771343 1.471805 14 6 0 0.767253 -0.771424 1.471750 15 6 0 1.392845 -1.417329 0.271181 16 1 0 2.570311 -1.223420 -1.494521 17 1 0 2.569848 1.223929 -1.494567 18 1 0 1.297199 2.501878 0.236195 19 1 0 1.312766 1.132585 2.370150 20 1 0 1.312840 -1.132619 2.370157 21 1 0 1.298011 -2.501782 0.236178 22 1 0 -0.271553 -1.150399 1.583125 23 1 0 -0.271758 1.150107 1.583380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288361 0.000000 3 C 2.288357 1.345073 0.000000 4 H 1.096470 3.046933 3.046950 0.000000 5 H 3.259131 1.068029 2.245529 3.959659 0.000000 6 H 3.259119 2.245530 1.068029 3.959706 2.900745 7 H 1.098513 2.943245 2.943220 1.862629 3.837311 8 O 1.456929 2.262022 1.407125 2.084159 3.323626 9 O 1.456933 1.407118 2.262017 2.084164 2.069267 10 C 4.628546 2.959732 3.275089 4.832629 2.741552 11 C 4.628495 3.274680 2.959628 4.832686 3.428126 12 C 4.038095 3.393642 2.775640 4.053760 3.910630 13 C 3.420626 3.422497 3.104491 3.074325 4.050527 14 C 3.420574 3.104736 3.422577 3.074124 3.454434 15 C 4.038172 2.776102 3.394128 4.053604 2.659659 16 H 5.443949 3.488559 3.932369 5.758776 2.959920 17 H 5.443846 3.931776 3.488355 5.758833 3.982025 18 H 4.456093 4.087269 3.158460 4.482609 4.714117 19 H 4.343946 4.529339 4.179364 3.805634 5.120682 20 H 4.343803 4.179660 4.529400 3.805281 4.433178 21 H 4.456240 3.159238 4.087966 4.482382 2.777643 22 H 2.684644 2.856425 3.354519 2.255109 3.316112 23 H 2.684830 3.354539 2.856198 2.255539 4.203409 6 7 8 9 10 6 H 0.000000 7 H 3.837238 0.000000 8 O 2.069270 2.083116 0.000000 9 O 3.323621 2.083111 2.332022 0.000000 10 C 3.428831 5.594754 4.265844 3.845665 0.000000 11 C 2.741677 5.594673 3.845702 4.265601 1.461010 12 C 2.659205 5.038197 3.167375 4.079592 2.438475 13 C 3.454150 4.497122 3.023303 3.569275 2.918680 14 C 4.050661 4.497103 3.569075 3.023595 2.502945 15 C 3.911281 5.038333 4.079768 3.167609 1.343323 16 H 3.982997 6.330193 5.093067 4.497756 1.087029 17 H 2.959965 6.330038 4.497807 5.092669 2.181108 18 H 2.776677 5.358321 3.337293 4.775575 3.442564 19 H 4.432758 5.395453 3.973836 4.590923 3.644608 20 H 5.120799 5.395339 4.590609 3.974151 3.158240 21 H 4.714978 5.358571 4.775868 3.337697 2.130923 22 H 4.203414 3.690046 3.258480 2.292311 3.269499 23 H 3.315776 3.690165 2.291999 3.258822 3.748509 11 12 13 14 15 11 C 0.000000 12 C 1.343324 0.000000 13 C 2.502943 1.499976 0.000000 14 C 2.918692 2.573587 1.542767 0.000000 15 C 2.438478 2.834786 2.573584 1.499975 0.000000 16 H 2.181108 3.388133 4.003714 3.500583 2.131133 17 H 1.087028 2.131136 3.500583 4.003726 3.388133 18 H 2.130928 1.089154 2.191457 3.538636 3.920530 19 H 3.158154 2.119697 1.111425 2.174846 3.303656 20 H 3.644753 3.303767 2.174842 1.111424 2.119708 21 H 3.442563 3.920532 3.538641 2.191456 1.089154 22 H 3.748401 3.329234 2.187304 1.111370 2.136040 23 H 3.269569 2.136056 1.111371 2.187301 3.329339 16 17 18 19 20 16 H 0.000000 17 H 2.447349 0.000000 18 H 4.300469 2.499665 0.000000 19 H 4.697644 4.065051 2.535542 0.000000 20 H 4.065122 4.697817 4.214690 2.265204 0.000000 21 H 2.499655 4.300462 5.003660 4.214579 2.535487 22 H 4.189681 4.814892 4.196944 2.888164 1.769191 23 H 4.815025 4.189742 2.470591 1.769189 2.888046 21 22 23 21 H 0.000000 22 H 2.470633 0.000000 23 H 4.197073 2.300507 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7890947 0.9883351 0.9386248 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8556420725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488443695727E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001582163 -0.000000788 0.000268872 2 6 -0.005128470 0.000017355 -0.003279994 3 6 -0.005128202 -0.000017751 -0.003279985 4 1 0.000050160 0.000000180 -0.000013502 5 1 -0.000408202 0.000000954 -0.000256816 6 1 -0.000407763 -0.000000996 -0.000256467 7 1 -0.000180833 -0.000000320 0.000203146 8 8 -0.003539018 -0.000073766 -0.001440294 9 8 -0.003532989 0.000072749 -0.001433536 10 6 0.001000232 -0.000064461 0.000174603 11 6 0.001002603 0.000064518 0.000176570 12 6 0.005854330 0.000351229 0.003122243 13 6 0.002222669 0.000019032 0.001048614 14 6 0.002220059 -0.000018692 0.001046509 15 6 0.005849543 -0.000349399 0.003119089 16 1 0.000000535 0.000005242 -0.000041718 17 1 0.000000880 -0.000005239 -0.000041455 18 1 0.000895786 0.000024678 0.000508843 19 1 -0.000195544 0.000009938 0.000261430 20 1 -0.000195900 -0.000010360 0.000261102 21 1 0.000895118 -0.000024414 0.000508459 22 1 0.000153462 0.000043443 -0.000327976 23 1 0.000153708 -0.000043130 -0.000327738 ------------------------------------------------------------------- Cartesian Forces: Max 0.005854330 RMS 0.001750108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004082866 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.63831 # 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 -2.390708 -0.000421 0.395670 2 6 0 -0.872228 -0.672244 -1.179209 3 6 0 -0.872438 0.672711 -1.178848 4 1 0 -2.206960 -0.000723 1.476650 5 1 0 -0.384845 -1.449836 -1.725536 6 1 0 -0.385367 1.450750 -1.724813 7 1 0 -3.444157 -0.000461 0.084241 8 8 0 -1.739189 1.165730 -0.186006 9 8 0 -1.738905 -1.166066 -0.186709 10 6 0 2.060445 -0.730417 -0.672077 11 6 0 2.060201 0.730764 -0.672084 12 6 0 1.407237 1.418241 0.279111 13 6 0 0.773016 0.771328 1.474502 14 6 0 0.773158 -0.771408 1.474442 15 6 0 1.407670 -1.418108 0.279092 16 1 0 2.570608 -1.223310 -1.495785 17 1 0 2.570156 1.223820 -1.495823 18 1 0 1.323928 2.503867 0.251356 19 1 0 1.307879 1.133184 2.378801 20 1 0 1.307943 -1.133231 2.378799 21 1 0 1.324720 -2.503761 0.251328 22 1 0 -0.267555 -1.149368 1.573647 23 1 0 -0.267752 1.149085 1.573909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288530 0.000000 3 C 2.288527 1.344955 0.000000 4 H 1.096486 3.047300 3.047315 0.000000 5 H 3.259418 1.068019 2.245400 3.959044 0.000000 6 H 3.259408 2.245401 1.068018 3.959084 2.900587 7 H 1.098519 2.943199 2.943177 1.862649 3.838668 8 O 1.456960 2.261907 1.407146 2.084190 3.323490 9 O 1.456963 1.407141 2.261903 2.084194 2.069297 10 C 4.635271 2.976766 3.290500 4.833241 2.758040 11 C 4.635226 3.290098 2.976668 4.833300 3.441370 12 C 4.055930 3.419472 2.806845 4.063247 3.931416 13 C 3.430543 3.439900 3.123702 3.078364 4.063798 14 C 3.430483 3.123938 3.439973 3.078159 3.470028 15 C 4.055996 2.807292 3.419942 4.063087 2.689358 16 H 5.448643 3.501002 3.943338 5.758059 2.973012 17 H 5.448548 3.942754 3.500807 5.758119 3.991646 18 H 4.482276 4.117924 3.197287 4.499053 4.739175 19 H 4.347116 4.546634 4.197939 3.801804 5.136428 20 H 4.346962 4.198223 4.546685 3.801445 4.450993 21 H 4.482405 3.198042 4.118602 4.498819 2.818042 22 H 2.686166 2.858582 3.355903 2.256122 3.314913 23 H 2.686364 3.355934 2.858365 2.256555 4.201719 6 7 8 9 10 6 H 0.000000 7 H 3.838606 0.000000 8 O 2.069299 2.083255 0.000000 9 O 3.323486 2.083251 2.331797 0.000000 10 C 3.442055 5.604061 4.274209 3.854923 0.000000 11 C 2.758155 5.603987 3.854975 4.273963 1.461182 12 C 2.688903 5.058332 3.190626 4.098029 2.438887 13 C 3.469738 4.506999 3.037106 3.580903 2.918992 14 C 4.063914 4.506968 3.580709 3.037373 2.503263 15 C 3.932043 5.058450 4.098202 3.190835 1.343039 16 H 3.992598 6.337921 5.098763 4.504316 1.087063 17 H 2.973053 6.337778 4.504381 5.098366 2.181148 18 H 2.817089 5.388341 3.371139 4.800131 3.443222 19 H 4.450571 5.397408 3.982954 4.599053 3.653385 20 H 5.136525 5.397279 4.598745 3.983239 3.168021 21 H 4.740010 5.388564 4.800413 3.371513 2.130426 22 H 4.201706 3.691763 3.259105 2.294342 3.261653 23 H 3.314575 3.691899 2.294059 3.259447 3.741321 11 12 13 14 15 11 C 0.000000 12 C 1.343040 0.000000 13 C 2.503262 1.499897 0.000000 14 C 2.919002 2.573992 1.542736 0.000000 15 C 2.438890 2.836349 2.573990 1.499896 0.000000 16 H 2.181148 3.388433 4.004063 3.501041 2.130859 17 H 1.087062 2.130861 3.501041 4.004073 3.388433 18 H 2.130430 1.089172 2.191182 3.539309 3.922967 19 H 3.167938 2.121280 1.111204 2.175147 3.305727 20 H 3.653527 3.305837 2.175143 1.111204 2.121290 21 H 3.443222 3.922969 3.539314 2.191181 1.089171 22 H 3.741210 3.327667 2.186708 1.111656 2.134121 23 H 3.261724 2.134136 1.111657 2.186706 3.327773 16 17 18 19 20 16 H 0.000000 17 H 2.447130 0.000000 18 H 4.300995 2.498848 0.000000 19 H 4.707437 4.076060 2.530820 0.000000 20 H 4.076130 4.707607 4.213639 2.266415 0.000000 21 H 2.498839 4.300989 5.007628 4.213526 2.530764 22 H 4.181154 4.806898 4.198500 2.887960 1.769385 23 H 4.807034 4.181216 2.473465 1.769384 2.887842 21 22 23 21 H 0.000000 22 H 2.473509 0.000000 23 H 4.198628 2.298453 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7845641 0.9804686 0.9325453 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3454634390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000266 0.000000 0.000193 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.499306223687E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001495296 -0.000000676 0.000219960 2 6 -0.004537413 0.000012274 -0.002795068 3 6 -0.004537192 -0.000012715 -0.002795086 4 1 0.000054769 0.000000160 -0.000019589 5 1 -0.000371441 0.000001138 -0.000228705 6 1 -0.000371087 -0.000001183 -0.000228436 7 1 -0.000169908 -0.000000282 0.000197009 8 8 -0.003440693 -0.000051100 -0.001453817 9 8 -0.003435449 0.000050301 -0.001448073 10 6 0.001020225 -0.000053226 0.000221221 11 6 0.001022317 0.000053346 0.000222938 12 6 0.005180064 0.000246796 0.002715024 13 6 0.002145098 0.000017176 0.000981447 14 6 0.002142891 -0.000016869 0.000979671 15 6 0.005175983 -0.000245282 0.002712339 16 1 0.000012907 0.000003773 -0.000029221 17 1 0.000013226 -0.000003763 -0.000028982 18 1 0.000781617 0.000006950 0.000438308 19 1 -0.000143989 0.000009016 0.000221553 20 1 -0.000144297 -0.000009367 0.000221276 21 1 0.000781028 -0.000006741 0.000437968 22 1 0.000158216 0.000038652 -0.000270972 23 1 0.000158424 -0.000038377 -0.000270765 ------------------------------------------------------------------- Cartesian Forces: Max 0.005180064 RMS 0.001574794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004215270 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.89601 # 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 -2.395102 -0.000423 0.396272 2 6 0 -0.885113 -0.672196 -1.187023 3 6 0 -0.885323 0.672661 -1.186662 4 1 0 -2.204906 -0.000718 1.476161 5 1 0 -0.397400 -1.449748 -1.733104 6 1 0 -0.397911 1.450660 -1.732373 7 1 0 -3.450383 -0.000471 0.091116 8 8 0 -1.746863 1.165649 -0.189286 9 8 0 -1.746568 -1.165987 -0.189977 10 6 0 2.063627 -0.730485 -0.671441 11 6 0 2.063389 0.730833 -0.671443 12 6 0 1.421900 1.418850 0.286802 13 6 0 0.779387 0.771313 1.477321 14 6 0 0.779523 -0.771391 1.477255 15 6 0 1.422322 -1.418713 0.286775 16 1 0 2.571375 -1.223227 -1.496768 17 1 0 2.570933 1.223737 -1.496798 18 1 0 1.349930 2.505451 0.265912 19 1 0 1.304083 1.133784 2.387052 20 1 0 1.304136 -1.133843 2.387041 21 1 0 1.350703 -2.505337 0.265872 22 1 0 -0.262874 -1.148349 1.564953 23 1 0 -0.263064 1.148075 1.565222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288704 0.000000 3 C 2.288701 1.344857 0.000000 4 H 1.096511 3.047177 3.047190 0.000000 5 H 3.259693 1.068015 2.245281 3.958049 0.000000 6 H 3.259684 2.245282 1.068014 3.958083 2.900408 7 H 1.098516 2.943715 2.943697 1.862676 3.840427 8 O 1.456989 2.261806 1.407141 2.084210 3.323360 9 O 1.456992 1.407136 2.261802 2.084213 2.069302 10 C 4.642550 2.994043 3.306143 4.833749 2.775090 11 C 4.642509 3.305749 2.993950 4.833810 3.455074 12 C 4.073797 3.444843 2.837459 4.072281 3.952054 13 C 3.441166 3.457312 3.142896 3.082538 4.077348 14 C 3.441099 3.143124 3.457377 3.082330 3.485932 15 C 4.073851 2.837891 3.445299 4.072117 2.718871 16 H 5.453874 3.513813 3.954658 5.757230 2.986769 17 H 5.453786 3.954084 3.513627 5.757292 4.001795 18 H 4.507956 4.147756 3.235034 4.514693 4.763699 19 H 4.351276 4.563787 4.216345 3.798660 5.152220 20 H 4.351111 4.216618 4.563830 3.798296 4.468850 21 H 4.508066 3.235767 4.148415 4.514452 2.857628 22 H 2.688856 2.861341 3.357813 2.257528 3.314531 23 H 2.689066 3.357854 2.861135 2.257965 4.200677 6 7 8 9 10 6 H 0.000000 7 H 3.840375 0.000000 8 O 2.069304 2.083373 0.000000 9 O 3.323357 2.083369 2.331636 0.000000 10 C 3.455740 5.614153 4.283414 3.865107 0.000000 11 C 2.775197 5.614088 3.865173 4.283165 1.461318 12 C 2.718417 5.078573 3.214316 4.116781 2.439197 13 C 3.485638 4.517540 3.052051 3.593530 2.919220 14 C 4.077447 4.517499 3.593343 3.052295 2.503496 15 C 3.952658 5.078675 4.116952 3.214502 1.342798 16 H 4.002729 6.346500 5.105234 4.511718 1.087091 17 H 2.986808 6.346369 4.511798 5.104838 2.181183 18 H 2.856689 5.417860 3.404761 4.824478 3.443730 19 H 4.468428 5.400259 3.993345 4.608307 3.661528 20 H 5.152299 5.400116 4.608006 3.993601 3.177080 21 H 4.764509 5.418055 4.824751 3.405106 2.130004 22 H 4.200648 3.694595 3.261007 2.298138 3.254024 23 H 3.314193 3.694746 2.297883 3.261348 3.734319 11 12 13 14 15 11 C 0.000000 12 C 1.342799 0.000000 13 C 2.503495 1.499821 0.000000 14 C 2.919229 2.574293 1.542704 0.000000 15 C 2.439200 2.837563 2.574291 1.499820 0.000000 16 H 2.181183 3.388655 4.004324 3.501386 2.130625 17 H 1.087090 2.130627 3.501386 4.004333 3.388655 18 H 2.130007 1.089183 2.190951 3.539833 3.924887 19 H 3.176997 2.122780 1.110992 2.175451 3.307626 20 H 3.661667 3.307735 2.175447 1.110991 2.122790 21 H 3.443730 3.924889 3.539837 2.190951 1.089183 22 H 3.734206 3.326056 2.186113 1.111926 2.132304 23 H 3.254097 2.132319 1.111927 2.186110 3.326162 16 17 18 19 20 16 H 0.000000 17 H 2.446964 0.000000 18 H 4.301396 2.498156 0.000000 19 H 4.716523 4.086232 2.526422 0.000000 20 H 4.086301 4.716690 4.212570 2.267627 0.000000 21 H 2.498148 4.301390 5.010789 4.212456 2.526366 22 H 4.172853 4.799122 4.199869 2.887790 1.769622 23 H 4.799260 4.172917 2.476374 1.769621 2.887672 21 22 23 21 H 0.000000 22 H 2.476421 0.000000 23 H 4.199997 2.296424 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803258 0.9724584 0.9262744 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8289837085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000296 0.000000 0.000200 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) = -0.509002938168E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001413188 -0.000000570 0.000176446 2 6 -0.004006288 0.000008635 -0.002371345 3 6 -0.004006153 -0.000009100 -0.002371429 4 1 0.000056123 0.000000142 -0.000024989 5 1 -0.000334928 0.000001173 -0.000200787 6 1 -0.000334656 -0.000001220 -0.000200593 7 1 -0.000158490 -0.000000246 0.000188671 8 8 -0.003320930 -0.000032650 -0.001437312 9 8 -0.003316456 0.000032013 -0.001432492 10 6 0.001042836 -0.000044114 0.000263828 11 6 0.001044659 0.000044286 0.000265311 12 6 0.004559218 0.000169657 0.002341633 13 6 0.002056489 0.000015661 0.000910693 14 6 0.002054647 -0.000015385 0.000909209 15 6 0.004555737 -0.000168408 0.002339341 16 1 0.000024799 0.000002828 -0.000018131 17 1 0.000025084 -0.000002812 -0.000017921 18 1 0.000675174 -0.000005103 0.000372848 19 1 -0.000098304 0.000008026 0.000186717 20 1 -0.000098559 -0.000008315 0.000186482 21 1 0.000674658 0.000005265 0.000372546 22 1 0.000159178 0.000034154 -0.000219448 23 1 0.000159351 -0.000033916 -0.000219276 ------------------------------------------------------------------- Cartesian Forces: Max 0.004559218 RMS 0.001415775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004269441 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.15371 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399761 -0.000424 0.396805 2 6 0 -0.897870 -0.672157 -1.194445 3 6 0 -0.898079 0.672620 -1.194084 4 1 0 -2.202600 -0.000712 1.475480 5 1 0 -0.410047 -1.449655 -1.740505 6 1 0 -0.410548 1.450565 -1.739767 7 1 0 -3.456969 -0.000480 0.098435 8 8 0 -1.755139 1.165599 -0.192893 9 8 0 -1.754833 -1.165938 -0.193573 10 6 0 2.067270 -0.730539 -0.670586 11 6 0 2.067038 0.730887 -0.670584 12 6 0 1.436339 1.419313 0.294219 13 6 0 0.786215 0.771299 1.480246 14 6 0 0.786345 -0.771377 1.480176 15 6 0 1.436749 -1.419173 0.294185 16 1 0 2.572700 -1.223161 -1.497438 17 1 0 2.572269 1.223672 -1.497460 18 1 0 1.375017 2.506677 0.279734 19 1 0 1.301460 1.134374 2.394879 20 1 0 1.301504 -1.134443 2.394859 21 1 0 1.375772 -2.506555 0.279683 22 1 0 -0.257525 -1.147343 1.557129 23 1 0 -0.257709 1.147077 1.557405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288882 0.000000 3 C 2.288879 1.344777 0.000000 4 H 1.096545 3.046581 3.046592 0.000000 5 H 3.259958 1.068015 2.245173 3.956670 0.000000 6 H 3.259951 2.245174 1.068014 3.956700 2.900220 7 H 1.098505 2.944771 2.944756 1.862712 3.842596 8 O 1.457015 2.261717 1.407112 2.084220 3.323241 9 O 1.457018 1.407107 2.261714 2.084223 2.069286 10 C 4.650458 3.011626 3.322078 4.834257 2.792661 11 C 4.650423 3.321692 3.011539 4.834319 3.469214 12 C 4.091680 3.469711 2.867421 4.080898 3.972433 13 C 3.452513 3.474719 3.162061 3.086914 4.091078 14 C 3.452439 3.162281 3.474778 3.086703 3.502029 15 C 4.091722 2.867839 3.470154 4.080729 2.748009 16 H 5.459727 3.527076 3.966399 5.756398 3.001194 17 H 5.459647 3.965835 3.526898 5.756463 4.012475 18 H 4.533014 4.176625 3.271524 4.529476 4.787523 19 H 4.356501 4.580813 4.234601 3.796334 5.167965 20 H 4.356327 4.234862 4.580847 3.795964 4.486648 21 H 4.533107 3.272234 4.177265 4.529229 2.896092 22 H 2.692759 2.864787 3.360320 2.259368 3.314974 23 H 2.692980 3.360371 2.864590 2.259808 4.200290 6 7 8 9 10 6 H 0.000000 7 H 3.842552 0.000000 8 O 2.069287 2.083468 0.000000 9 O 3.323238 2.083465 2.331538 0.000000 10 C 3.469863 5.625087 4.293523 3.876286 0.000000 11 C 2.792762 5.625028 3.876364 4.293272 1.461426 12 C 2.747557 5.098883 3.238391 4.135825 2.439424 13 C 3.501732 4.528759 3.068118 3.607144 2.919366 14 C 4.091163 4.528709 3.606962 3.068339 2.503640 15 C 3.973017 5.098969 4.135993 3.238555 1.342593 16 H 4.013390 6.355995 5.112553 4.520054 1.087115 17 H 3.001232 6.355875 4.520147 5.112159 2.181211 18 H 2.895168 5.446723 3.437985 4.848514 3.444109 19 H 4.486228 5.404090 4.005038 4.618706 3.668983 20 H 5.168029 5.403934 4.618411 4.005268 3.185356 21 H 4.788310 5.446893 4.848778 3.438301 2.129651 22 H 4.200247 3.698584 3.264219 2.303744 3.246709 23 H 3.314636 3.698749 2.303515 3.264559 3.727588 11 12 13 14 15 11 C 0.000000 12 C 1.342594 0.000000 13 C 2.503639 1.499747 0.000000 14 C 2.919373 2.574511 1.542675 0.000000 15 C 2.439426 2.838486 2.574510 1.499746 0.000000 16 H 2.181211 3.388809 4.004497 3.501622 2.130427 17 H 1.087115 2.130429 3.501623 4.004505 3.388808 18 H 2.129654 1.089187 2.190765 3.540230 3.926361 19 H 3.185275 2.124183 1.110790 2.175755 3.309353 20 H 3.669120 3.309462 2.175751 1.110789 2.124193 21 H 3.444109 3.926362 3.540233 2.190765 1.089187 22 H 3.727472 3.324431 2.185519 1.112177 2.130607 23 H 3.246783 2.130621 1.112178 2.185516 3.324538 16 17 18 19 20 16 H 0.000000 17 H 2.446832 0.000000 18 H 4.301682 2.497585 0.000000 19 H 4.724844 4.095513 2.522392 0.000000 20 H 4.095582 4.725008 4.211521 2.268816 0.000000 21 H 2.497578 4.301678 5.013232 4.211405 2.522336 22 H 4.164890 4.791656 4.201047 2.887645 1.769896 23 H 4.791796 4.164954 2.479264 1.769896 2.887526 21 22 23 21 H 0.000000 22 H 2.479311 0.000000 23 H 4.201174 2.294421 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7763850 0.9643122 0.9198088 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3061247441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000326 0.000000 0.000208 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.517644234393E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.18D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001335913 -0.000000473 0.000137437 2 6 -0.003530899 0.000006022 -0.002002510 3 6 -0.003530866 -0.000006496 -0.002002676 4 1 0.000054429 0.000000126 -0.000029651 5 1 -0.000299607 0.000001108 -0.000173941 6 1 -0.000299405 -0.000001158 -0.000173810 7 1 -0.000146783 -0.000000212 0.000178210 8 8 -0.003181022 -0.000018497 -0.001394306 9 8 -0.003177272 0.000017978 -0.001390305 10 6 0.001065949 -0.000036335 0.000299962 11 6 0.001067522 0.000036547 0.000301234 12 6 0.003991100 0.000113880 0.002002094 13 6 0.001956699 0.000014182 0.000837193 14 6 0.001955188 -0.000013933 0.000835964 15 6 0.003988139 -0.000112854 0.002000135 16 1 0.000036193 0.000002206 -0.000008383 17 1 0.000036443 -0.000002184 -0.000008201 18 1 0.000577334 -0.000012370 0.000313067 19 1 -0.000058783 0.000007038 0.000156533 20 1 -0.000058987 -0.000007272 0.000156337 21 1 0.000576885 0.000012493 0.000312803 22 1 0.000156757 0.000029878 -0.000173661 23 1 0.000156900 -0.000029676 -0.000173525 ------------------------------------------------------------------- Cartesian Forces: Max 0.003991100 RMS 0.001271534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004236013 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.41140 # 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 -2.404710 -0.000426 0.397262 2 6 0 -0.910495 -0.672124 -1.201471 3 6 0 -0.910705 0.672587 -1.201111 4 1 0 -2.200136 -0.000707 1.474598 5 1 0 -0.422710 -1.449561 -1.747660 6 1 0 -0.423203 1.450469 -1.746917 7 1 0 -3.463913 -0.000489 0.106126 8 8 0 -1.764009 1.165578 -0.196794 9 8 0 -1.763693 -1.165918 -0.197463 10 6 0 2.071441 -0.730581 -0.669492 11 6 0 2.071214 0.730930 -0.669486 12 6 0 1.450502 1.419658 0.301319 13 6 0 0.793486 0.771287 1.483257 14 6 0 0.793611 -0.771364 1.483182 15 6 0 1.450903 -1.419514 0.301278 16 1 0 2.574685 -1.223105 -1.497762 17 1 0 2.574265 1.223617 -1.497776 18 1 0 1.399015 2.507593 0.292707 19 1 0 1.300070 1.134942 2.402258 20 1 0 1.300106 -1.135020 2.402231 21 1 0 1.399752 -2.507464 0.292645 22 1 0 -0.251539 -1.146355 1.550245 23 1 0 -0.251716 1.146097 1.550526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289062 0.000000 3 C 2.289060 1.344711 0.000000 4 H 1.096587 3.045541 3.045550 0.000000 5 H 3.260216 1.068019 2.245076 3.954917 0.000000 6 H 3.260210 2.245076 1.068018 3.954941 2.900030 7 H 1.098486 2.946327 2.946315 1.862753 3.845159 8 O 1.457040 2.261639 1.407061 2.084221 3.323134 9 O 1.457043 1.407057 2.261636 2.084224 2.069251 10 C 4.659079 3.029581 3.338367 4.834895 2.810724 11 C 4.659049 3.337988 3.029500 4.834958 3.483771 12 C 4.109563 3.494030 2.896673 4.089154 3.992450 13 C 3.464590 3.492098 3.181169 3.091573 4.104890 14 C 3.464509 3.181381 3.492150 3.091359 3.518200 15 C 4.109596 2.897075 3.494459 4.088982 2.776594 16 H 5.466301 3.540883 3.978642 5.755701 3.016307 17 H 5.466228 3.978088 3.540714 5.755769 4.023703 18 H 4.557348 4.204403 3.306592 4.543382 4.810493 19 H 4.362851 4.597711 4.252713 3.794956 5.183574 20 H 4.362667 4.252963 4.597738 3.794583 4.504289 21 H 4.557424 3.307279 4.205025 4.543130 2.933150 22 H 2.697901 2.868982 3.363482 2.261694 3.316235 23 H 2.698132 3.363541 2.868795 2.262137 4.200561 6 7 8 9 10 6 H 0.000000 7 H 3.845122 0.000000 8 O 2.069252 2.083542 0.000000 9 O 3.323131 2.083540 2.331496 0.000000 10 C 3.484404 5.636911 4.304595 3.888520 0.000000 11 C 2.810821 5.636859 3.888610 4.304341 1.461511 12 C 2.776147 5.119219 3.262783 4.155123 2.439584 13 C 3.517903 4.540658 3.085257 3.621705 2.919436 14 C 4.104962 4.540599 3.621530 3.085457 2.503701 15 C 3.993016 5.119290 4.155289 3.262925 1.342419 16 H 4.024601 6.366468 5.120800 4.529412 1.087137 17 H 3.016346 6.366359 4.529519 5.120408 2.181233 18 H 2.932244 5.474793 3.470639 4.872132 3.444380 19 H 4.503873 5.408970 4.018033 4.630243 3.675709 20 H 5.183625 5.408802 4.629954 4.018237 3.192806 21 H 4.811258 5.474938 4.872388 3.470927 2.129363 22 H 4.200505 3.703760 3.268753 2.311164 3.239805 23 H 3.315898 3.703939 2.310960 3.269091 3.721218 11 12 13 14 15 11 C 0.000000 12 C 1.342420 0.000000 13 C 2.503701 1.499677 0.000000 14 C 2.919441 2.574663 1.542652 0.000000 15 C 2.439585 2.839172 2.574661 1.499676 0.000000 16 H 2.181233 3.388906 4.004591 3.501761 2.130260 17 H 1.087137 2.130262 3.501761 4.004597 3.388905 18 H 2.129365 1.089186 2.190623 3.540523 3.927459 19 H 3.192726 2.125473 1.110601 2.176052 3.310908 20 H 3.675843 3.311017 2.176049 1.110600 2.125483 21 H 3.444380 3.927460 3.540526 2.190623 1.089186 22 H 3.721100 3.322828 2.184929 1.112408 2.129047 23 H 3.239880 2.129062 1.112409 2.184926 3.322934 16 17 18 19 20 16 H 0.000000 17 H 2.446723 0.000000 18 H 4.301870 2.497125 0.000000 19 H 4.732355 4.103864 2.518762 0.000000 20 H 4.103932 4.732516 4.210523 2.269962 0.000000 21 H 2.497119 4.301866 5.015056 4.210406 2.518706 22 H 4.157377 4.784597 4.202031 2.887513 1.770200 23 H 4.784739 4.157442 2.482075 1.770201 2.887395 21 22 23 21 H 0.000000 22 H 2.482123 0.000000 23 H 4.202156 2.292452 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727484 0.9560412 0.9131495 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7770555084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000355 0.000000 0.000216 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525333578991E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.00D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.81D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001263484 -0.000000385 0.000102139 2 6 -0.003106770 0.000004126 -0.001682421 3 6 -0.003106816 -0.000004599 -0.001682642 4 1 0.000050005 0.000000109 -0.000033492 5 1 -0.000266145 0.000000988 -0.000148774 6 1 -0.000266007 -0.000001037 -0.000148698 7 1 -0.000135047 -0.000000178 0.000165785 8 8 -0.003023116 -0.000008334 -0.001328790 9 8 -0.003020026 0.000007900 -0.001325493 10 6 0.001087085 -0.000029406 0.000327965 11 6 0.001088426 0.000029651 0.000329046 12 6 0.003475139 0.000074543 0.001696268 13 6 0.001846287 0.000012574 0.000761644 14 6 0.001845067 -0.000012350 0.000760636 15 6 0.003472625 -0.000073702 0.001694592 16 1 0.000046931 0.000001773 0.000000037 17 1 0.000047146 -0.000001748 0.000000193 18 1 0.000488697 -0.000015802 0.000259367 19 1 -0.000025586 0.000006090 0.000130569 20 1 -0.000025742 -0.000006277 0.000130404 21 1 0.000488310 0.000015894 0.000259135 22 1 0.000151452 0.000025796 -0.000133786 23 1 0.000151568 -0.000025626 -0.000133683 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475139 RMS 0.001140668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004114423 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.66908 # 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 -2.409977 -0.000428 0.397630 2 6 0 -0.922988 -0.672098 -1.208093 3 6 0 -0.923198 0.672558 -1.207735 4 1 0 -2.197637 -0.000702 1.473511 5 1 0 -0.435323 -1.449469 -1.754496 6 1 0 -0.435810 1.450374 -1.753749 7 1 0 -3.471210 -0.000498 0.114087 8 8 0 -1.773451 1.165580 -0.200945 9 8 0 -1.773127 -1.165922 -0.201605 10 6 0 2.076204 -0.730614 -0.668143 11 6 0 2.075983 0.730964 -0.668133 12 6 0 1.464343 1.419909 0.308058 13 6 0 0.801170 0.771279 1.486325 14 6 0 0.801290 -0.771355 1.486247 15 6 0 1.464734 -1.419761 0.308010 16 1 0 2.577434 -1.223057 -1.497708 17 1 0 2.577023 1.223570 -1.497714 18 1 0 1.421775 2.508251 0.304734 19 1 0 1.299941 1.135478 2.409169 20 1 0 1.299970 -1.135566 2.409134 21 1 0 1.422494 -2.508116 0.304660 22 1 0 -0.244960 -1.145391 1.544345 23 1 0 -0.245132 1.145140 1.544631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289241 0.000000 3 C 2.289240 1.344657 0.000000 4 H 1.096635 3.044093 3.044101 0.000000 5 H 3.260464 1.068025 2.244988 3.952810 0.000000 6 H 3.260459 2.244988 1.068025 3.952830 2.899844 7 H 1.098459 2.948329 2.948319 1.862800 3.848081 8 O 1.457063 2.261570 1.406992 2.084215 3.323040 9 O 1.457065 1.406989 2.261567 2.084217 2.069200 10 C 4.668497 3.047970 3.355065 4.835822 2.829255 11 C 4.668471 3.354693 3.047895 4.835887 3.498733 12 C 4.127437 3.517749 2.925151 4.097135 4.012006 13 C 3.477392 3.509409 3.200179 3.096605 4.118684 14 C 3.477305 3.200384 3.509456 3.096390 3.534327 15 C 4.127460 2.925539 3.518167 4.096960 2.804466 16 H 5.473700 3.555332 3.991474 5.755310 3.032145 17 H 5.473634 3.990929 3.555172 5.755380 4.035506 18 H 4.580876 4.230979 3.340093 4.556427 4.832472 19 H 4.370362 4.614470 4.270671 3.794656 5.198961 20 H 4.370171 4.270910 4.614491 3.794280 4.521680 21 H 4.580936 3.340759 4.231583 4.556170 2.968559 22 H 2.704292 2.873960 3.367327 2.264570 3.318291 23 H 2.704532 3.367393 2.873782 2.265015 4.201477 6 7 8 9 10 6 H 0.000000 7 H 3.848051 0.000000 8 O 2.069201 2.083595 0.000000 9 O 3.323037 2.083593 2.331503 0.000000 10 C 3.499352 5.649669 4.316674 3.901859 0.000000 11 C 2.829349 5.649624 3.901961 4.316419 1.461578 12 C 2.804026 5.139540 3.287412 4.174625 2.439691 13 C 3.534031 4.553231 3.103390 3.637150 2.919440 14 C 4.118747 4.553164 3.636981 3.103571 2.503690 15 C 4.012555 5.139597 4.174789 3.287535 1.342272 16 H 4.036388 6.377980 5.130047 4.539882 1.087156 17 H 3.032187 6.377882 4.540000 5.129657 2.181248 18 H 2.967672 5.501952 3.502563 4.895235 3.444563 19 H 4.521270 5.414954 4.032287 4.642880 3.681676 20 H 5.199002 5.414774 4.642597 4.032469 3.199400 21 H 4.833218 5.502073 4.895482 3.502825 2.129131 22 H 4.201410 3.710136 3.274586 2.320358 3.233411 23 H 3.317957 3.710327 2.320175 3.274923 3.715296 11 12 13 14 15 11 C 0.000000 12 C 1.342273 0.000000 13 C 2.503690 1.499611 0.000000 14 C 2.919445 2.574764 1.542634 0.000000 15 C 2.439692 2.839670 2.574762 1.499610 0.000000 16 H 2.181249 3.388957 4.004615 3.501815 2.130120 17 H 1.087156 2.130122 3.501816 4.004620 3.388957 18 H 2.129133 1.089179 2.190521 3.540733 3.928249 19 H 3.199322 2.126640 1.110430 2.176339 3.312292 20 H 3.681807 3.312400 2.176335 1.110429 2.126649 21 H 3.444563 3.928250 3.540736 2.190521 1.089179 22 H 3.715177 3.321278 2.184348 1.112617 2.127641 23 H 3.233487 2.127655 1.112618 2.184344 3.321384 16 17 18 19 20 16 H 0.000000 17 H 2.446627 0.000000 18 H 4.301977 2.496762 0.000000 19 H 4.739026 4.111257 2.515551 0.000000 20 H 4.111324 4.739183 4.209601 2.271044 0.000000 21 H 2.496757 4.301974 5.016367 4.209484 2.515495 22 H 4.150425 4.778043 4.202825 2.887387 1.770527 23 H 4.778186 4.150491 2.484752 1.770528 2.887269 21 22 23 21 H 0.000000 22 H 2.484802 0.000000 23 H 4.202949 2.290531 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694245 0.9476603 0.9063019 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2422332609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000384 0.000000 0.000223 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532167226175E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001195882 -0.000000310 0.000069931 2 6 -0.002729316 0.000002740 -0.001405283 3 6 -0.002729424 -0.000003204 -0.001405552 4 1 0.000043244 0.000000097 -0.000036410 5 1 -0.000234986 0.000000837 -0.000125662 6 1 -0.000234898 -0.000000886 -0.000125627 7 1 -0.000123578 -0.000000150 0.000151650 8 8 -0.002850117 -0.000001616 -0.001245099 9 8 -0.002847607 0.000001248 -0.001242404 10 6 0.001103619 -0.000023107 0.000346977 11 6 0.001104758 0.000023375 0.000347897 12 6 0.003010743 0.000047619 0.001423761 13 6 0.001726496 0.000010828 0.000684723 14 6 0.001725528 -0.000010625 0.000683907 15 6 0.003008618 -0.000046930 0.001422329 16 1 0.000056761 0.000001449 0.000007125 17 1 0.000056945 -0.000001421 0.000007256 18 1 0.000409620 -0.000016368 0.000211935 19 1 0.000001278 0.000005202 0.000108352 20 1 0.000001166 -0.000005350 0.000108216 21 1 0.000409288 0.000016434 0.000211732 22 1 0.000143824 0.000021911 -0.000099914 23 1 0.000143919 -0.000021772 -0.000099840 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010743 RMS 0.001021923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003917158 at pt 47 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.92677 # 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 -2.415593 -0.000429 0.397893 2 6 0 -0.935342 -0.672077 -1.214303 3 6 0 -0.935553 0.672535 -1.213946 4 1 0 -2.195253 -0.000697 1.472217 5 1 0 -0.447828 -1.449382 -1.760951 6 1 0 -0.448311 1.450284 -1.760203 7 1 0 -3.478855 -0.000506 0.122189 8 8 0 -1.783434 1.165603 -0.205295 9 8 0 -1.783102 -1.165945 -0.205946 10 6 0 2.081619 -0.730640 -0.666534 11 6 0 2.081402 0.730990 -0.666520 12 6 0 1.477821 1.420087 0.314397 13 6 0 0.809224 0.771274 1.489417 14 6 0 0.809340 -0.771349 1.489335 15 6 0 1.478202 -1.419936 0.314343 16 1 0 2.581047 -1.223013 -1.497249 17 1 0 2.580646 1.223528 -1.497248 18 1 0 1.443180 2.508704 0.315738 19 1 0 1.301060 1.135975 2.415594 20 1 0 1.301083 -1.136070 2.415552 21 1 0 1.443882 -2.508564 0.315654 22 1 0 -0.237849 -1.144459 1.539438 23 1 0 -0.238016 1.144216 1.539727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289417 0.000000 3 C 2.289415 1.344612 0.000000 4 H 1.096687 3.042288 3.042295 0.000000 5 H 3.260700 1.068034 2.244910 3.950387 0.000000 6 H 3.260696 2.244911 1.068033 3.950404 2.899666 7 H 1.098426 2.950708 2.950700 1.862850 3.851309 8 O 1.457083 2.261509 1.406909 2.084202 3.322958 9 O 1.457084 1.406906 2.261507 2.084203 2.069138 10 C 4.678795 3.066844 3.372222 4.837220 2.848234 11 C 4.678773 3.371856 3.066775 4.837287 3.514088 12 C 4.145299 3.540823 2.952801 4.104954 4.031010 13 C 3.490901 3.526595 3.219031 3.102115 4.132358 14 C 3.490810 3.219228 3.526638 3.101898 3.550290 15 C 4.145313 2.953175 3.541230 4.104775 2.831484 16 H 5.482033 3.570516 4.004977 5.755417 3.048749 17 H 5.481974 4.004441 3.570365 5.755490 4.047919 18 H 4.603545 4.256261 3.371916 4.568669 4.853349 19 H 4.379045 4.631058 4.288446 3.795548 5.214039 20 H 4.378848 4.288675 4.631074 3.795170 4.538726 21 H 4.603591 3.372559 4.256850 4.568406 3.002119 22 H 2.711918 2.879710 3.371851 2.268070 3.321089 23 H 2.712165 3.371923 2.879540 2.268515 4.203004 6 7 8 9 10 6 H 0.000000 7 H 3.851284 0.000000 8 O 2.069138 2.083629 0.000000 9 O 3.322956 2.083627 2.331548 0.000000 10 C 3.514695 5.663395 4.329793 3.916337 0.000000 11 C 2.848329 5.663357 3.916449 4.329536 1.461630 12 C 2.831053 5.159812 3.312193 4.194274 2.439758 13 C 3.549996 4.566462 3.122406 3.653385 2.919393 14 C 4.132412 4.566388 3.653221 3.122569 2.503622 15 C 4.031545 5.159856 4.194437 3.312297 1.342148 16 H 4.048787 6.390581 5.140362 4.551540 1.087174 17 H 3.048795 6.390493 4.551669 5.139975 2.181257 18 H 3.001253 5.528113 3.533615 4.917733 3.444678 19 H 4.538322 5.422074 4.047720 4.656540 3.686874 20 H 5.214071 5.421885 4.656263 4.047881 3.205131 21 H 4.854076 5.528211 4.917972 3.533852 2.128947 22 H 4.202929 3.717707 3.281663 2.331230 3.227613 23 H 3.320758 3.717908 2.331067 3.281998 3.709902 11 12 13 14 15 11 C 0.000000 12 C 1.342148 0.000000 13 C 2.503622 1.499550 0.000000 14 C 2.919396 2.574827 1.542623 0.000000 15 C 2.439759 2.840023 2.574826 1.499549 0.000000 16 H 2.181258 3.388974 4.004586 3.501804 2.130002 17 H 1.087174 2.130004 3.501805 4.004589 3.388974 18 H 2.128949 1.089169 2.190453 3.540880 3.928796 19 H 3.205054 2.127673 1.110277 2.176609 3.313505 20 H 3.687002 3.313612 2.176606 1.110276 2.127683 21 H 3.444678 3.928797 3.540882 2.190453 1.089169 22 H 3.709783 3.319811 2.183780 1.112801 2.126400 23 H 3.227689 2.126413 1.112802 2.183777 3.319916 16 17 18 19 20 16 H 0.000000 17 H 2.446541 0.000000 18 H 4.302020 2.496482 0.000000 19 H 4.744843 4.117686 2.512763 0.000000 20 H 4.117752 4.744996 4.208775 2.272045 0.000000 21 H 2.496478 4.302017 5.017268 4.208659 2.512709 22 H 4.144130 4.772079 4.203439 2.887260 1.770864 23 H 4.772222 4.144196 2.487247 1.770866 2.887144 21 22 23 21 H 0.000000 22 H 2.487297 0.000000 23 H 4.203562 2.288675 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664238 0.9391881 0.8992762 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7024261008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000410 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.538234097087E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001133031 -0.000000243 0.000040366 2 6 -0.002394042 0.000001717 -0.001165796 3 6 -0.002394201 -0.000002169 -0.001166104 4 1 0.000034616 0.000000085 -0.000038295 5 1 -0.000206370 0.000000676 -0.000104789 6 1 -0.000206318 -0.000000724 -0.000104782 7 1 -0.000112681 -0.000000125 0.000136138 8 8 -0.002665544 0.000002315 -0.001147752 9 8 -0.002663531 -0.000002636 -0.001145558 10 6 0.001113088 -0.000017406 0.000356843 11 6 0.001114050 0.000017690 0.000357617 12 6 0.002597054 0.000029867 0.001183833 13 6 0.001599171 0.000009008 0.000607121 14 6 0.001598418 -0.000008828 0.000606468 15 6 0.002595261 -0.000029303 0.001182604 16 1 0.000065419 0.000001177 0.000012900 17 1 0.000065576 -0.000001147 0.000013012 18 1 0.000340238 -0.000014996 0.000170798 19 1 0.000021968 0.000004373 0.000089409 20 1 0.000021892 -0.000004487 0.000089298 21 1 0.000339955 0.000015044 0.000170621 22 1 0.000134468 0.000018278 -0.000072001 23 1 0.000134544 -0.000018166 -0.000071951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665544 RMS 0.000914202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003670261 at pt 47 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.18445 # 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 -2.421593 -0.000430 0.398033 2 6 0 -0.947551 -0.672060 -1.220086 3 6 0 -0.947763 0.672516 -1.219731 4 1 0 -2.193158 -0.000693 1.470721 5 1 0 -0.460176 -1.449301 -1.766968 6 1 0 -0.460656 1.450200 -1.766220 7 1 0 -3.486845 -0.000514 0.130280 8 8 0 -1.793913 1.165639 -0.209784 9 8 0 -1.793573 -1.165983 -0.210427 10 6 0 2.087734 -0.730659 -0.664665 11 6 0 2.087523 0.731011 -0.664647 12 6 0 1.490907 1.420210 0.320306 13 6 0 0.817591 0.771271 1.492487 14 6 0 0.817704 -0.771345 1.492402 15 6 0 1.491279 -1.420057 0.320245 16 1 0 2.585617 -1.222973 -1.496364 17 1 0 2.585226 1.223489 -1.496356 18 1 0 1.463160 2.509000 0.325674 19 1 0 1.303370 1.136424 2.421520 20 1 0 1.303390 -1.136525 2.421472 21 1 0 1.463845 -2.508855 0.325579 22 1 0 -0.230281 -1.143570 1.535490 23 1 0 -0.230443 1.143333 1.535781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289585 0.000000 3 C 2.289583 1.344577 0.000000 4 H 1.096741 3.040183 3.040189 0.000000 5 H 3.260922 1.068043 2.244842 3.947698 0.000000 6 H 3.260918 2.244842 1.068042 3.947713 2.899500 7 H 1.098387 2.953384 2.953377 1.862903 3.854771 8 O 1.457100 2.261455 1.406817 2.084184 3.322888 9 O 1.457102 1.406814 2.261453 2.084185 2.069067 10 C 4.690052 3.086241 3.389873 4.839293 2.867640 11 C 4.690034 3.389513 3.086179 4.839361 3.529821 12 C 4.163162 3.563213 2.979576 4.112755 4.049386 13 C 3.505091 3.543584 3.237646 3.108217 4.145802 14 C 3.504996 3.237835 3.543624 3.108000 3.565963 15 C 4.163167 2.979935 3.563610 4.112574 2.857532 16 H 5.491403 3.586518 4.019226 5.756236 3.066155 17 H 5.491350 4.018700 3.586377 5.756311 4.060974 18 H 4.625341 4.280193 3.401984 4.580213 4.873040 19 H 4.388882 4.647425 4.305986 3.797731 5.228718 20 H 4.388680 4.306206 4.647437 3.797353 4.555329 21 H 4.625373 3.402606 4.280766 4.579946 3.033689 22 H 2.720740 2.886174 3.377009 2.272279 3.324538 23 H 2.720992 3.377085 2.886012 2.272724 4.205077 6 7 8 9 10 6 H 0.000000 7 H 3.854750 0.000000 8 O 2.069068 2.083645 0.000000 9 O 3.322886 2.083643 2.331622 0.000000 10 C 3.530419 5.678114 4.343967 3.931970 0.000000 11 C 2.867736 5.678082 3.932092 4.343709 1.461670 12 C 2.857112 5.180017 3.337041 4.214011 2.439796 13 C 3.565674 4.580331 3.142166 3.670293 2.919308 14 C 4.145851 4.580250 3.670134 3.142313 2.503512 15 C 4.049909 5.180049 4.214171 3.337128 1.342042 16 H 4.061829 6.404309 5.151800 4.564449 1.087191 17 H 3.066206 6.404231 4.564589 5.151415 2.181262 18 H 3.032844 5.553232 3.563686 4.939556 3.444743 19 H 4.554932 5.430338 4.064207 4.671111 3.691309 20 H 5.228744 5.430141 4.670840 4.064350 3.210010 21 H 4.873750 5.553310 4.939788 3.563900 2.128803 22 H 4.204997 3.726446 3.289889 2.343632 3.222479 23 H 3.324211 3.726656 2.343487 3.290221 3.705099 11 12 13 14 15 11 C 0.000000 12 C 1.342042 0.000000 13 C 2.503512 1.499495 0.000000 14 C 2.919311 2.574865 1.542617 0.000000 15 C 2.439797 2.840267 2.574864 1.499494 0.000000 16 H 2.181262 3.388967 4.004517 3.501744 2.129903 17 H 1.087191 2.129905 3.501745 4.004520 3.388967 18 H 2.128805 1.089157 2.190414 3.540979 3.929161 19 H 3.209935 2.128569 1.110144 2.176859 3.314552 20 H 3.691434 3.314658 2.176856 1.110143 2.128578 21 H 3.444743 3.929162 3.540981 2.190414 1.089157 22 H 3.704979 3.318453 2.183232 1.112960 2.125332 23 H 3.222555 2.125345 1.112960 2.183228 3.318557 16 17 18 19 20 16 H 0.000000 17 H 2.446462 0.000000 18 H 4.302017 2.496270 0.000000 19 H 4.749813 4.123165 2.510392 0.000000 20 H 4.123229 4.749963 4.208058 2.272949 0.000000 21 H 2.496266 4.302015 5.017855 4.207942 2.510339 22 H 4.138566 4.766775 4.203887 2.887128 1.771203 23 H 4.766918 4.138632 2.489518 1.771205 2.887013 21 22 23 21 H 0.000000 22 H 2.489568 0.000000 23 H 4.204007 2.286902 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7637588 0.9306466 0.8920867 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1587099550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000433 0.000000 0.000233 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543615757652E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001074778 -0.000000186 0.000013181 2 6 -0.002096670 0.000000955 -0.000959195 3 6 -0.002096830 -0.000001391 -0.000959499 4 1 0.000024639 0.000000073 -0.000039063 5 1 -0.000180382 0.000000519 -0.000086190 6 1 -0.000180360 -0.000000565 -0.000086207 7 1 -0.000102651 -0.000000102 0.000119650 8 8 -0.002473326 0.000004152 -0.001041280 9 8 -0.002471726 -0.000004437 -0.001039491 10 6 0.001113473 -0.000012365 0.000358053 11 6 0.001114283 0.000012660 0.000358705 12 6 0.002232795 0.000018681 0.000975255 13 6 0.001466606 0.000007233 0.000529659 14 6 0.001466029 -0.000007076 0.000529142 15 6 0.002231288 -0.000018218 0.000974201 16 1 0.000072648 0.000000943 0.000017402 17 1 0.000072779 -0.000000911 0.000017496 18 1 0.000280434 -0.000012534 0.000135779 19 1 0.000036804 0.000003605 0.000073289 20 1 0.000036757 -0.000003693 0.000073198 21 1 0.000280196 0.000012568 0.000135626 22 1 0.000123966 0.000014953 -0.000049871 23 1 0.000124027 -0.000014864 -0.000049842 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473326 RMS 0.000816556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003410359 at pt 47 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.44213 # 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 -2.428016 -0.000431 0.398031 2 6 0 -0.959605 -0.672047 -1.225427 3 6 0 -0.959818 0.672500 -1.225074 4 1 0 -2.191549 -0.000688 1.469031 5 1 0 -0.472321 -1.449226 -1.772497 6 1 0 -0.472800 1.450122 -1.771750 7 1 0 -3.495179 -0.000521 0.138185 8 8 0 -1.804836 1.165685 -0.214346 9 8 0 -1.804490 -1.166030 -0.214981 10 6 0 2.094586 -0.730673 -0.662547 11 6 0 2.094380 0.731027 -0.662525 12 6 0 1.503591 1.420295 0.325763 13 6 0 0.826203 0.771271 1.495485 14 6 0 0.826312 -0.771344 1.495397 15 6 0 1.503955 -1.420139 0.325697 16 1 0 2.591220 -1.222935 -1.495044 17 1 0 2.590838 1.223455 -1.495030 18 1 0 1.481698 2.509183 0.334527 19 1 0 1.306768 1.136820 2.426938 20 1 0 1.306785 -1.136927 2.426883 21 1 0 1.482368 -2.509034 0.334422 22 1 0 -0.222343 -1.142731 1.532421 23 1 0 -0.222501 1.142499 1.532714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289741 0.000000 3 C 2.289740 1.344548 0.000000 4 H 1.096795 3.037847 3.037852 0.000000 5 H 3.261125 1.068053 2.244783 3.944808 0.000000 6 H 3.261122 2.244783 1.068053 3.944821 2.899349 7 H 1.098343 2.956268 2.956262 1.862956 3.858383 8 O 1.457116 2.261407 1.406719 2.084162 3.322829 9 O 1.457117 1.406716 2.261405 2.084163 2.068992 10 C 4.702341 3.106181 3.408037 4.842258 2.887442 11 C 4.702326 3.407683 3.106125 4.842326 3.545913 12 C 4.181055 3.584888 3.005441 4.120718 4.067072 13 C 3.519925 3.560287 3.255928 3.115035 4.158904 14 C 3.519825 3.256109 3.560324 3.114818 3.581216 15 C 4.181052 3.005787 3.585276 4.120534 2.882521 16 H 5.501907 3.603406 4.034282 5.757996 3.084392 17 H 5.501860 4.033765 3.603274 5.758073 4.074697 18 H 4.646295 4.302749 3.430271 4.591219 4.891497 19 H 4.399820 4.663499 4.323215 3.801280 5.242904 20 H 4.399614 4.323426 4.663508 3.800902 4.571383 21 H 4.646314 3.430872 4.303307 4.590948 3.063186 22 H 2.730693 2.893238 3.382708 2.277291 3.328500 23 H 2.730951 3.382787 2.893083 2.277736 4.207597 6 7 8 9 10 6 H 0.000000 7 H 3.858366 0.000000 8 O 2.068992 2.083645 0.000000 9 O 3.322827 2.083643 2.331715 0.000000 10 C 3.546501 5.693836 4.359191 3.948753 0.000000 11 C 2.887541 5.693810 3.948883 4.358934 1.461699 12 C 2.882113 5.200154 3.361879 4.233778 2.439814 13 C 3.580932 4.594809 3.162506 3.687733 2.919201 14 C 4.158949 4.594723 3.687579 3.162640 2.503377 15 C 4.067584 5.200174 4.233937 3.361950 1.341952 16 H 4.075540 6.419189 5.164398 4.578653 1.087207 17 H 3.084450 6.419120 4.578802 5.164016 2.181262 18 H 3.062364 5.577317 3.592708 4.960663 3.444772 19 H 4.570996 5.439727 4.081579 4.686446 3.695010 20 H 5.242925 5.439524 4.686181 4.081706 3.214071 21 H 4.892193 5.577376 4.960888 3.592901 2.128691 22 H 4.207513 3.736308 3.299131 2.357360 3.218049 23 H 3.328177 3.736526 2.357231 3.299460 3.700924 11 12 13 14 15 11 C 0.000000 12 C 1.341952 0.000000 13 C 2.503378 1.499445 0.000000 14 C 2.919203 2.574885 1.542615 0.000000 15 C 2.439815 2.840433 2.574884 1.499444 0.000000 16 H 2.181263 3.388944 4.004424 3.501653 2.129820 17 H 1.087207 2.129821 3.501655 4.004426 3.388944 18 H 2.128692 1.089144 2.190396 3.541047 3.929395 19 H 3.213998 2.129326 1.110033 2.177084 3.315439 20 H 3.695132 3.315542 2.177081 1.110032 2.129335 21 H 3.444772 3.929395 3.541048 2.190396 1.089144 22 H 3.700805 3.317223 2.182708 1.113093 2.124439 23 H 3.218124 2.124452 1.113093 2.182705 3.317326 16 17 18 19 20 16 H 0.000000 17 H 2.446390 0.000000 18 H 4.301985 2.496110 0.000000 19 H 4.753967 4.127732 2.508419 0.000000 20 H 4.127794 4.754113 4.207454 2.273747 0.000000 21 H 2.496107 4.301984 5.018217 4.207339 2.508366 22 H 4.133777 4.762171 4.204186 2.886987 1.771532 23 H 4.762314 4.133843 2.491540 1.771534 2.886874 21 22 23 21 H 0.000000 22 H 2.491590 0.000000 23 H 4.204304 2.285230 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614440 0.9220604 0.8847511 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6124375641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000452 0.000000 0.000234 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548386489327E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001020882 -0.000000142 -0.000011742 2 6 -0.001833170 0.000000378 -0.000781196 3 6 -0.001833342 -0.000000796 -0.000781497 4 1 0.000013852 0.000000064 -0.000038670 5 1 -0.000156982 0.000000376 -0.000069794 6 1 -0.000156974 -0.000000421 -0.000069821 7 1 -0.000093719 -0.000000082 0.000102636 8 8 -0.002277543 0.000004558 -0.000930014 9 8 -0.002276288 -0.000004813 -0.000928548 10 6 0.001103487 -0.000008114 0.000351564 11 6 0.001104168 0.000008414 0.000352119 12 6 0.001915975 0.000011988 0.000796295 13 6 0.001331354 0.000005628 0.000453241 14 6 0.001330922 -0.000005491 0.000452831 15 6 0.001914715 -0.000011604 0.000795397 16 1 0.000078252 0.000000736 0.000020710 17 1 0.000078364 -0.000000704 0.000020789 18 1 0.000229859 -0.000009681 0.000106551 19 1 0.000046284 0.000002900 0.000059577 20 1 0.000046260 -0.000002967 0.000059504 21 1 0.000229658 0.000009704 0.000106418 22 1 0.000112852 0.000011993 -0.000033183 23 1 0.000112900 -0.000011926 -0.000033169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277543 RMS 0.000728160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003173073 at pt 47 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.69982 # 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 -2.434906 -0.000432 0.397862 2 6 0 -0.971491 -0.672038 -1.230306 3 6 0 -0.971705 0.672488 -1.229954 4 1 0 -2.190638 -0.000684 1.467163 5 1 0 -0.484223 -1.449160 -1.777491 6 1 0 -0.484702 1.450052 -1.776746 7 1 0 -3.503865 -0.000527 0.145712 8 8 0 -1.816144 1.165736 -0.218913 9 8 0 -1.815792 -1.166082 -0.219541 10 6 0 2.102197 -0.730682 -0.660197 11 6 0 2.101995 0.731039 -0.660172 12 6 0 1.515879 1.420353 0.330759 13 6 0 0.834979 0.771273 1.498352 14 6 0 0.835085 -0.771345 1.498262 15 6 0 1.516235 -1.420195 0.330687 16 1 0 2.597912 -1.222902 -1.493288 17 1 0 2.597538 1.223423 -1.493267 18 1 0 1.498835 2.509289 0.342317 19 1 0 1.311101 1.137161 2.431844 20 1 0 1.311116 -1.137273 2.431783 21 1 0 1.499490 -2.509136 0.342202 22 1 0 -0.214130 -1.141950 1.530100 23 1 0 -0.214286 1.141723 1.530394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289883 0.000000 3 C 2.289883 1.344525 0.000000 4 H 1.096847 3.035354 3.035358 0.000000 5 H 3.261308 1.068064 2.244732 3.941791 0.000000 6 H 3.261306 2.244733 1.068063 3.941801 2.899212 7 H 1.098295 2.959268 2.959263 1.863008 3.862056 8 O 1.457129 2.261363 1.406618 2.084138 3.322778 9 O 1.457130 1.406616 2.261361 2.084139 2.068916 10 C 4.715724 3.126663 3.426716 4.846338 2.907598 11 C 4.715713 3.426367 3.126613 4.846407 3.562330 12 C 4.199028 3.605833 3.030380 4.129047 4.084022 13 C 3.535357 3.576598 3.273762 3.122698 4.171542 14 C 3.535255 3.273937 3.576634 3.122481 3.595909 15 C 4.199018 3.030712 3.606212 4.128861 2.906387 16 H 5.513632 3.621222 4.050187 5.760929 3.103470 17 H 5.513590 4.049678 3.621099 5.761008 4.089100 18 H 4.666488 4.323945 3.456797 4.601897 4.908709 19 H 4.411776 4.679184 4.340033 3.806241 5.256495 20 H 4.411567 4.340235 4.679191 3.805865 4.586775 21 H 4.666494 3.457378 4.324490 4.601621 3.090593 22 H 2.741691 2.900733 3.388806 2.283206 3.332789 23 H 2.741952 3.388886 2.900584 2.283650 4.210420 6 7 8 9 10 6 H 0.000000 7 H 3.862042 0.000000 8 O 2.068917 2.083632 0.000000 9 O 3.322776 2.083631 2.331818 0.000000 10 C 3.562911 5.710564 4.375446 3.966660 0.000000 11 C 2.907700 5.710543 3.966797 4.375189 1.461721 12 C 2.905991 5.220246 3.386642 4.253529 2.439819 13 C 3.595632 4.609867 3.183245 3.705548 2.919083 14 C 4.171585 4.609776 3.705400 3.183366 2.503232 15 C 4.084524 5.220256 4.253686 3.386699 1.341875 16 H 4.089932 6.435231 5.178176 4.594175 1.087223 17 H 3.103534 6.435171 4.594333 5.177798 2.181261 18 H 3.089795 5.600432 3.620663 4.981044 3.444778 19 H 4.586397 5.450195 4.099633 4.702364 3.698024 20 H 5.256513 5.449987 4.702105 4.099745 3.217369 21 H 4.909392 5.600472 4.981261 3.620835 2.128604 22 H 4.210334 3.747230 3.309215 2.372161 3.214329 23 H 3.332471 3.747453 2.372045 3.309540 3.697388 11 12 13 14 15 11 C 0.000000 12 C 1.341875 0.000000 13 C 2.503233 1.499402 0.000000 14 C 2.919084 2.574895 1.542618 0.000000 15 C 2.439820 2.840548 2.574895 1.499401 0.000000 16 H 2.181261 3.388914 4.004320 3.501547 2.129750 17 H 1.087223 2.129751 3.501548 4.004321 3.388914 18 H 2.128605 1.089131 2.190394 3.541093 3.929540 19 H 3.217298 2.129950 1.109943 2.177283 3.316174 20 H 3.698143 3.316275 2.177280 1.109942 2.129959 21 H 3.444778 3.929540 3.541094 2.190394 1.089131 22 H 3.697271 3.316135 2.182214 1.113200 2.123717 23 H 3.214404 2.123730 1.113201 2.182210 3.316236 16 17 18 19 20 16 H 0.000000 17 H 2.446325 0.000000 18 H 4.301937 2.495990 0.000000 19 H 4.757356 4.131447 2.506811 0.000000 20 H 4.131508 4.757498 4.206962 2.274434 0.000000 21 H 2.495987 4.301936 5.018426 4.206849 2.506760 22 H 4.129771 4.758279 4.204358 2.886835 1.771844 23 H 4.758420 4.129837 2.493301 1.771846 2.886724 21 22 23 21 H 0.000000 22 H 2.493350 0.000000 23 H 4.204474 2.283673 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7594963 0.9134551 0.8772895 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0651858164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000466 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552613492687E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000970973 -0.000000105 -0.000034390 2 6 -0.001599837 -0.000000058 -0.000628021 3 6 -0.001599994 -0.000000342 -0.000628308 4 1 0.000002792 0.000000055 -0.000037142 5 1 -0.000136051 0.000000252 -0.000055456 6 1 -0.000136055 -0.000000295 -0.000055491 7 1 -0.000086034 -0.000000065 0.000085563 8 8 -0.002082238 0.000004111 -0.000817900 9 8 -0.002081259 -0.000004339 -0.000816695 10 6 0.001082719 -0.000004720 0.000338661 11 6 0.001083294 0.000005020 0.000339125 12 6 0.001643802 0.000008174 0.000644724 13 6 0.001196054 0.000004279 0.000378835 14 6 0.001195735 -0.000004164 0.000378514 15 6 0.001642756 -0.000007856 0.000643952 16 1 0.000082137 0.000000566 0.000022946 17 1 0.000082231 -0.000000533 0.000023015 18 1 0.000187901 -0.000006944 0.000082629 19 1 0.000051056 0.000002255 0.000047923 20 1 0.000051048 -0.000002306 0.000047864 21 1 0.000187733 0.000006962 0.000082515 22 1 0.000101572 0.000009445 -0.000021433 23 1 0.000101609 -0.000009392 -0.000021430 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082238 RMS 0.000648293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002975242 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 6.95750 # 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 -2.442308 -0.000433 0.397503 2 6 0 -0.983193 -0.672030 -1.234698 3 6 0 -0.983408 0.672477 -1.234349 4 1 0 -2.190644 -0.000679 1.465137 5 1 0 -0.495843 -1.449102 -1.781903 6 1 0 -0.496322 1.449990 -1.781161 7 1 0 -3.512915 -0.000533 0.152664 8 8 0 -1.827776 1.165786 -0.223416 9 8 0 -1.827420 -1.166134 -0.224038 10 6 0 2.110571 -0.730689 -0.657640 11 6 0 2.110373 0.731047 -0.657611 12 6 0 1.527798 1.420395 0.335293 13 6 0 0.843833 0.771275 1.501024 14 6 0 0.843938 -0.771347 1.500931 15 6 0 1.528147 -1.420234 0.335215 16 1 0 2.605727 -1.222871 -1.491106 17 1 0 2.605361 1.223396 -1.491079 18 1 0 1.514670 2.509348 0.349093 19 1 0 1.316176 1.137447 2.436239 20 1 0 1.316191 -1.137563 2.436173 21 1 0 1.515311 -2.509191 0.348968 22 1 0 -0.205746 -1.141231 1.528349 23 1 0 -0.205899 1.141008 1.528643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290009 0.000000 3 C 2.290009 1.344508 0.000000 4 H 1.096894 3.032781 3.032785 0.000000 5 H 3.261470 1.068075 2.244690 3.938725 0.000000 6 H 3.261467 2.244690 1.068074 3.938734 2.899092 7 H 1.098246 2.962292 2.962289 1.863058 3.865699 8 O 1.457140 2.261323 1.406519 2.084113 3.322735 9 O 1.457141 1.406517 2.261322 2.084114 2.068843 10 C 4.730255 3.147668 3.445892 4.851757 2.928051 11 C 4.730247 3.445549 3.147624 4.851828 3.579029 12 C 4.217152 3.626044 3.054392 4.137972 4.100202 13 C 3.551340 3.592398 3.291023 3.131334 4.183589 14 C 3.551235 3.291190 3.592433 3.131117 3.609898 15 C 4.217135 3.054711 3.626414 4.137785 2.929088 16 H 5.526650 3.639988 4.066959 5.765267 3.123376 17 H 5.526614 4.066459 3.639874 5.765348 4.104179 18 H 4.686045 4.343832 3.481634 4.612499 4.924696 19 H 4.424637 4.694367 4.356317 3.812631 5.269381 20 H 4.424427 4.356510 4.694372 3.812257 4.601379 21 H 4.686040 3.482195 4.344364 4.612220 3.115950 22 H 2.753624 2.908437 3.395113 2.290125 3.337172 23 H 2.753886 3.395194 2.908292 2.290567 4.213366 6 7 8 9 10 6 H 0.000000 7 H 3.865686 0.000000 8 O 2.068844 2.083609 0.000000 9 O 3.322733 2.083608 2.331920 0.000000 10 C 3.579602 5.728291 4.392693 3.985649 0.000000 11 C 2.928157 5.728274 3.985793 4.392436 1.461736 12 C 2.928706 5.240341 3.411285 4.273227 2.439816 13 C 3.609627 4.625474 3.204189 3.723571 2.918964 14 C 4.183630 4.625380 3.723428 3.204298 2.503086 15 C 4.100696 5.240341 4.273382 3.411328 1.341809 16 H 4.105000 6.452431 5.193137 4.611016 1.087239 17 H 3.123448 6.452378 4.611181 5.192763 2.181257 18 H 3.115174 5.622694 3.647584 5.000721 3.444771 19 H 4.601011 5.461669 4.118131 4.718660 3.700416 20 H 5.269397 5.461457 4.718407 4.118231 3.219979 21 H 4.925366 5.622718 5.000932 3.647737 2.128536 22 H 4.213279 3.759131 3.319939 2.387741 3.211295 23 H 3.336858 3.759360 2.387637 3.320259 3.694471 11 12 13 14 15 11 C 0.000000 12 C 1.341810 0.000000 13 C 2.503087 1.499364 0.000000 14 C 2.918964 2.574900 1.542623 0.000000 15 C 2.439817 2.840630 2.574900 1.499363 0.000000 16 H 2.181258 3.388882 4.004214 3.501437 2.129690 17 H 1.087239 2.129691 3.501438 4.004215 3.388882 18 H 2.128537 1.089119 2.190402 3.541126 3.929630 19 H 3.219910 2.130450 1.109873 2.177454 3.316770 20 H 3.700531 3.316870 2.177451 1.109872 2.130458 21 H 3.444771 3.929630 3.541127 2.190403 1.089120 22 H 3.694355 3.315190 2.181752 1.113284 2.123157 23 H 3.211369 2.123169 1.113284 2.181748 3.315290 16 17 18 19 20 16 H 0.000000 17 H 2.446267 0.000000 18 H 4.301883 2.495899 0.000000 19 H 4.760051 4.134394 2.505532 0.000000 20 H 4.134453 4.760189 4.206573 2.275010 0.000000 21 H 2.495897 4.301882 5.018539 4.206462 2.505482 22 H 4.126519 4.755074 4.204426 2.886673 1.772131 23 H 4.755213 4.126583 2.494804 1.772133 2.886564 21 22 23 21 H 0.000000 22 H 2.494853 0.000000 23 H 4.204539 2.282238 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579350 0.9048570 0.8697232 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5186962571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000475 0.000000 0.000223 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556357276818E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000924549 -0.000000072 -0.000054649 2 6 -0.001393283 -0.000000389 -0.000496314 3 6 -0.001393430 0.000000008 -0.000496587 4 1 -0.000008044 0.000000049 -0.000034587 5 1 -0.000117405 0.000000152 -0.000042983 6 1 -0.000117414 -0.000000194 -0.000043021 7 1 -0.000079627 -0.000000052 0.000068896 8 8 -0.001891150 0.000003273 -0.000708376 9 8 -0.001890395 -0.000003480 -0.000707379 10 6 0.001051696 -0.000002219 0.000320779 11 6 0.001052181 0.000002515 0.000321174 12 6 0.001412598 0.000006061 0.000517864 13 6 0.001063239 0.000003225 0.000307414 14 6 0.001063008 -0.000003132 0.000307159 15 6 0.001411733 -0.000005792 0.000517206 16 1 0.000084323 0.000000431 0.000024266 17 1 0.000084402 -0.000000398 0.000024324 18 1 0.000153747 -0.000004640 0.000063430 19 1 0.000051892 0.000001694 0.000038028 20 1 0.000051896 -0.000001733 0.000037979 21 1 0.000153609 0.000004654 0.000063332 22 1 0.000090473 0.000007323 -0.000013975 23 1 0.000090501 -0.000007284 -0.000013979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891150 RMS 0.000576321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002803234 at pt 47 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 7.21519 # 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 -2.450272 -0.000433 0.396932 2 6 0 -0.994689 -0.672025 -1.238576 3 6 0 -0.994905 0.672469 -1.238229 4 1 0 -2.191789 -0.000675 1.462978 5 1 0 -0.507137 -1.449052 -1.785687 6 1 0 -0.507617 1.449936 -1.784949 7 1 0 -3.522350 -0.000538 0.158842 8 8 0 -1.839673 1.165834 -0.227789 9 8 0 -1.839312 -1.166183 -0.228405 10 6 0 2.119701 -0.730693 -0.654905 11 6 0 2.119507 0.731053 -0.654873 12 6 0 1.539391 1.420427 0.339376 13 6 0 0.852675 0.771279 1.503430 14 6 0 0.852778 -0.771350 1.503336 15 6 0 1.539733 -1.420264 0.339292 16 1 0 2.614679 -1.222843 -1.488516 17 1 0 2.614321 1.223372 -1.488484 18 1 0 1.529346 2.509379 0.354932 19 1 0 1.321765 1.137681 2.440130 20 1 0 1.321780 -1.137801 2.440059 21 1 0 1.529974 -2.509219 0.354797 22 1 0 -0.197296 -1.140574 1.526953 23 1 0 -0.197447 1.140355 1.527246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290119 0.000000 3 C 2.290118 1.344494 0.000000 4 H 1.096936 3.030206 3.030210 0.000000 5 H 3.261609 1.068086 2.244656 3.935692 0.000000 6 H 3.261607 2.244656 1.068085 3.935699 2.898988 7 H 1.098197 2.965256 2.965253 1.863105 3.869224 8 O 1.457151 2.261286 1.406425 2.084088 3.322699 9 O 1.457152 1.406423 2.261285 2.084088 2.068775 10 C 4.745977 3.169154 3.465530 4.858734 2.948727 11 C 4.745972 3.465192 3.169116 4.858806 3.595951 12 C 4.235513 3.645524 3.077488 4.147736 4.115590 13 C 3.567820 3.607558 3.307568 3.141068 4.194908 14 C 3.567714 3.307730 3.607592 3.140852 3.623026 15 C 4.235491 3.077795 3.645887 4.147548 2.950600 16 H 5.541023 3.659701 4.084599 5.771234 3.144077 17 H 5.540992 4.084107 3.659594 5.771317 4.119912 18 H 4.705134 4.362493 3.504888 4.623308 4.939503 19 H 4.438268 4.708913 4.371922 3.820437 5.281439 20 H 4.438057 4.372108 4.708917 3.820066 4.615056 21 H 4.705119 3.505430 4.363013 4.623026 3.139338 22 H 2.766364 2.916080 3.401402 2.298143 3.341369 23 H 2.766628 3.401483 2.915940 2.298581 4.216214 6 7 8 9 10 6 H 0.000000 7 H 3.869213 0.000000 8 O 2.068776 2.083581 0.000000 9 O 3.322697 2.083580 2.332018 0.000000 10 C 3.596518 5.747004 4.410883 4.005664 0.000000 11 C 2.948838 5.746991 4.005814 4.410627 1.461746 12 C 2.950232 5.260509 3.435778 4.292850 2.439809 13 C 3.622762 4.641601 3.225140 3.741631 2.918850 14 C 4.194949 4.641503 3.741493 3.225239 2.502949 15 C 4.116076 5.260500 4.293002 3.435809 1.341753 16 H 4.120723 6.470776 5.209268 4.629161 1.087255 17 H 3.144156 6.470731 4.629333 5.208897 2.181254 18 H 3.138586 5.644268 3.673549 5.019750 3.444757 19 H 4.614697 5.474053 4.136819 4.735111 3.702264 20 H 5.281454 5.473838 4.734863 4.136908 3.221990 21 H 4.940161 5.644276 5.019955 3.673684 2.128482 22 H 4.216128 3.771921 3.331072 2.403779 3.208892 23 H 3.341059 3.772153 2.403685 3.331388 3.692124 11 12 13 14 15 11 C 0.000000 12 C 1.341753 0.000000 13 C 2.502950 1.499332 0.000000 14 C 2.918850 2.574903 1.542629 0.000000 15 C 2.439810 2.840691 2.574903 1.499331 0.000000 16 H 2.181254 3.388851 4.004114 3.501332 2.129641 17 H 1.087255 2.129642 3.501333 4.004114 3.388851 18 H 2.128482 1.089109 2.190416 3.541152 3.929688 19 H 3.221922 2.130839 1.109820 2.177597 3.317244 20 H 3.702376 3.317341 2.177594 1.109819 2.130847 21 H 3.444757 3.929688 3.541153 2.190417 1.089110 22 H 3.692010 3.314385 2.181324 1.113346 2.122742 23 H 3.208964 2.122754 1.113347 2.181321 3.314483 16 17 18 19 20 16 H 0.000000 17 H 2.446215 0.000000 18 H 4.301829 2.495829 0.000000 19 H 4.762138 4.136671 2.504535 0.000000 20 H 4.136728 4.762273 4.206276 2.275482 0.000000 21 H 2.495827 4.301828 5.018598 4.206168 2.504486 22 H 4.123958 4.752503 4.204413 2.886500 1.772389 23 H 4.752640 4.124022 2.496069 1.772391 2.886394 21 22 23 21 H 0.000000 22 H 2.496117 0.000000 23 H 4.204523 2.280929 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7567817 0.8962919 0.8620739 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9748321440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000478 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559672247823E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000881010 -0.000000047 -0.000072348 2 6 -0.001210466 -0.000000647 -0.000383128 3 6 -0.001210589 0.000000285 -0.000383377 4 1 -0.000018216 0.000000040 -0.000031200 5 1 -0.000100844 0.000000082 -0.000032170 6 1 -0.000100854 -0.000000122 -0.000032207 7 1 -0.000074414 -0.000000039 0.000053072 8 8 -0.001707560 0.000002370 -0.000604243 9 8 -0.001706975 -0.000002556 -0.000603403 10 6 0.001011780 -0.000000563 0.000299418 11 6 0.001012184 0.000000850 0.000299750 12 6 0.001217948 0.000004823 0.000412753 13 6 0.000935191 0.000002462 0.000239872 14 6 0.000935028 -0.000002388 0.000239669 15 6 0.001217237 -0.000004592 0.000412187 16 1 0.000084938 0.000000334 0.000024842 17 1 0.000085004 -0.000000303 0.000024893 18 1 0.000126414 -0.000002896 0.000048297 19 1 0.000049632 0.000001213 0.000029640 20 1 0.000049642 -0.000001243 0.000029601 21 1 0.000126300 0.000002908 0.000048212 22 1 0.000079804 0.000005618 -0.000010062 23 1 0.000079826 -0.000005590 -0.000010069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707560 RMS 0.000511685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002621107 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 7.47287 # 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 -2.458846 -0.000434 0.396125 2 6 0 -1.005953 -0.672022 -1.241905 3 6 0 -1.006170 0.672462 -1.241561 4 1 0 -2.194278 -0.000671 1.460714 5 1 0 -0.518060 -1.449010 -1.788789 6 1 0 -0.518540 1.449889 -1.788055 7 1 0 -3.532194 -0.000542 0.164061 8 8 0 -1.851776 1.165877 -0.231969 9 8 0 -1.851411 -1.166227 -0.232579 10 6 0 2.129568 -0.730694 -0.652026 11 6 0 2.129378 0.731058 -0.651991 12 6 0 1.550712 1.420452 0.343022 13 6 0 0.861411 0.771283 1.505500 14 6 0 0.861512 -0.771353 1.505404 15 6 0 1.551047 -1.420287 0.342933 16 1 0 2.624767 -1.222819 -1.485543 17 1 0 2.624415 1.223351 -1.485504 18 1 0 1.543039 2.509395 0.359923 19 1 0 1.327619 1.137868 2.443522 20 1 0 1.327635 -1.137991 2.443446 21 1 0 1.543655 -2.509233 0.359779 22 1 0 -0.188889 -1.139979 1.525670 23 1 0 -0.189038 1.139763 1.525961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290212 0.000000 3 C 2.290212 1.344484 0.000000 4 H 1.096971 3.027702 3.027705 0.000000 5 H 3.261728 1.068098 2.244629 3.932768 0.000000 6 H 3.261727 2.244628 1.068097 3.932775 2.898900 7 H 1.098149 2.968083 2.968081 1.863150 3.872555 8 O 1.457161 2.261252 1.406337 2.084063 3.322668 9 O 1.457161 1.406335 2.261251 2.084063 2.068715 10 C 4.762924 3.191065 3.485578 4.867469 2.969536 11 C 4.762922 3.485245 3.191033 4.867541 3.613023 12 C 4.254208 3.664284 3.099683 4.158579 4.130163 13 C 3.584740 3.621935 3.323247 3.152008 4.205352 14 C 3.584633 3.323402 3.621969 3.151794 3.635127 15 C 4.254180 3.099978 3.664639 4.158390 2.970903 16 H 5.556799 3.680335 4.103087 5.779037 3.165514 17 H 5.556772 4.102603 3.680236 5.779121 4.136260 18 H 4.723943 4.380026 3.526690 4.634621 4.953188 19 H 4.452514 4.722672 4.386686 3.829614 5.292535 20 H 4.452303 4.386864 4.722676 3.829248 4.627649 21 H 4.723918 3.527214 4.380535 4.634338 3.160868 22 H 2.779773 2.923363 3.407412 2.307343 3.345069 23 H 2.780037 3.407492 2.923226 2.307777 4.218717 6 7 8 9 10 6 H 0.000000 7 H 3.872546 0.000000 8 O 2.068715 2.083549 0.000000 9 O 3.322667 2.083548 2.332104 0.000000 10 C 3.613584 5.766686 4.429959 4.026640 0.000000 11 C 2.969652 5.766678 4.026795 4.429705 1.461752 12 C 2.970549 5.280832 3.460108 4.312386 2.439801 13 C 3.634870 4.658212 3.245904 3.759557 2.918746 14 C 4.205393 4.658112 3.759423 3.245992 2.502823 15 C 4.130643 5.280815 4.312536 3.460128 1.341704 16 H 4.137060 6.490248 5.226543 4.648580 1.087271 17 H 3.165601 6.490209 4.648757 5.226177 2.181250 18 H 3.160138 5.665345 3.698669 5.038210 3.444741 19 H 4.627300 5.487231 4.155429 4.751485 3.703656 20 H 5.292550 5.487014 4.751244 4.155508 3.223498 21 H 4.953836 5.665340 5.038408 3.698788 2.128437 22 H 4.218632 3.785496 3.342374 2.419940 3.207042 23 H 3.344765 3.785731 2.419855 3.342684 3.690281 11 12 13 14 15 11 C 0.000000 12 C 1.341704 0.000000 13 C 2.502824 1.499304 0.000000 14 C 2.918746 2.574906 1.542636 0.000000 15 C 2.439801 2.840740 2.574906 1.499304 0.000000 16 H 2.181250 3.388824 4.004023 3.501235 2.129599 17 H 1.087271 2.129600 3.501237 4.004023 3.388824 18 H 2.128438 1.089101 2.190434 3.541174 3.929728 19 H 3.223432 2.131132 1.109784 2.177716 3.317612 20 H 3.703764 3.317707 2.177713 1.109783 2.131140 21 H 3.444741 3.929728 3.541175 2.190434 1.089101 22 H 3.690169 3.313710 2.180931 1.113391 2.122455 23 H 3.207113 2.122466 1.113391 2.180927 3.313805 16 17 18 19 20 16 H 0.000000 17 H 2.446170 0.000000 18 H 4.301779 2.495774 0.000000 19 H 4.763715 4.138385 2.503773 0.000000 20 H 4.138442 4.763846 4.206055 2.275859 0.000000 21 H 2.495772 4.301778 5.018629 4.205949 2.503725 22 H 4.122004 4.750492 4.204340 2.886319 1.772615 23 H 4.750626 4.122066 2.497125 1.772617 2.886215 21 22 23 21 H 0.000000 22 H 2.497172 0.000000 23 H 4.204447 2.279742 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560610 0.8877853 0.8543636 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4355666683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000475 0.000000 0.000195 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562607442483E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000839680 -0.000000027 -0.000087294 2 6 -0.001048672 -0.000000844 -0.000285888 3 6 -0.001048774 0.000000498 -0.000286116 4 1 -0.000027367 0.000000034 -0.000027246 5 1 -0.000086159 0.000000042 -0.000022807 6 1 -0.000086170 -0.000000081 -0.000022843 7 1 -0.000070199 -0.000000029 0.000038472 8 8 -0.001534143 0.000001597 -0.000507612 9 8 -0.001533695 -0.000001761 -0.000506898 10 6 0.000964928 0.000000361 0.000276006 11 6 0.000965266 -0.000000082 0.000276287 12 6 0.001054968 0.000003940 0.000326291 13 6 0.000813829 0.000001957 0.000176985 14 6 0.000813716 -0.000001901 0.000176819 15 6 0.001054391 -0.000003740 0.000325807 16 1 0.000084198 0.000000278 0.000024864 17 1 0.000084253 -0.000000248 0.000024907 18 1 0.000104822 -0.000001699 0.000036546 19 1 0.000045124 0.000000812 0.000022542 20 1 0.000045138 -0.000000836 0.000022510 21 1 0.000104730 0.000001710 0.000036473 22 1 0.000069741 0.000004297 -0.000008899 23 1 0.000069756 -0.000004277 -0.000008908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534143 RMS 0.000453887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002392719 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 7.73056 # 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 -2.468070 -0.000434 0.395065 2 6 0 -1.016952 -0.672020 -1.244647 3 6 0 -1.017170 0.672457 -1.244305 4 1 0 -2.198298 -0.000667 1.458376 5 1 0 -0.528554 -1.448976 -1.791151 6 1 0 -0.529036 1.449849 -1.790421 7 1 0 -3.542472 -0.000546 0.168153 8 8 0 -1.864033 1.165914 -0.235900 9 8 0 -1.863665 -1.166265 -0.236505 10 6 0 2.140146 -0.730695 -0.649037 11 6 0 2.139959 0.731061 -0.648999 12 6 0 1.561816 1.420474 0.346249 13 6 0 0.869948 0.771287 1.507161 14 6 0 0.870048 -0.771356 1.507063 15 6 0 1.562145 -1.420307 0.346155 16 1 0 2.635977 -1.222797 -1.482211 17 1 0 2.635632 1.223333 -1.482167 18 1 0 1.555936 2.509406 0.364163 19 1 0 1.333483 1.138015 2.446421 20 1 0 1.333500 -1.138141 2.446341 21 1 0 1.556541 -2.509241 0.364010 22 1 0 -0.180630 -1.139441 1.524245 23 1 0 -0.180778 1.139227 1.524535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290290 0.000000 3 C 2.290290 1.344477 0.000000 4 H 1.096999 3.025332 3.025334 0.000000 5 H 3.261830 1.068110 2.244607 3.930022 0.000000 6 H 3.261829 2.244607 1.068109 3.930028 2.898825 7 H 1.098103 2.970713 2.970711 1.863191 3.875632 8 O 1.457170 2.261220 1.406256 2.084039 3.322643 9 O 1.457171 1.406255 2.261219 2.084039 2.068664 10 C 4.781117 3.213325 3.505970 4.878138 2.990371 11 C 4.781117 3.505641 3.213299 4.878210 3.630157 12 C 4.273329 3.682326 3.120987 4.170723 4.143896 13 C 3.602037 3.635378 3.337895 3.164241 4.214764 14 C 3.601928 3.338045 3.635411 3.164029 3.646021 15 C 4.273296 3.121270 3.682674 4.170533 2.989971 16 H 5.574013 3.701848 4.122386 5.788857 3.187610 17 H 5.573991 4.121910 3.701757 5.788942 4.153165 18 H 4.742665 4.396532 3.547172 4.646724 4.965810 19 H 4.467206 4.735479 4.400429 3.840092 5.302521 20 H 4.466995 4.400601 4.735482 3.839730 4.638988 21 H 4.742633 3.547678 4.397029 4.646439 3.180645 22 H 2.793700 2.929963 3.412864 2.317785 3.347942 23 H 2.793963 3.412942 2.929830 2.318215 4.220606 6 7 8 9 10 6 H 0.000000 7 H 3.875623 0.000000 8 O 2.068664 2.083518 0.000000 9 O 3.322641 2.083517 2.332178 0.000000 10 C 3.630711 5.787320 4.449860 4.048506 0.000000 11 C 2.990491 5.787315 4.048666 4.449607 1.461756 12 C 2.989630 5.301394 3.484270 4.331828 2.439792 13 C 3.645772 4.675267 3.266289 3.777183 2.918653 14 C 4.214806 4.675165 3.777053 3.266369 2.502712 15 C 4.144369 5.301370 4.331977 3.484279 1.341662 16 H 4.153955 6.510824 5.244932 4.669234 1.087287 17 H 3.187703 6.510791 4.669417 5.244570 2.181247 18 H 3.179938 5.686128 3.723068 5.056187 3.444724 19 H 4.638648 5.501070 4.173695 4.767552 3.704678 20 H 5.302537 5.500852 4.767316 4.173765 3.224601 21 H 4.966448 5.686110 5.056380 3.723172 2.128400 22 H 4.220524 3.799744 3.353597 2.435891 3.205656 23 H 3.347642 3.799979 2.435814 3.353902 3.688863 11 12 13 14 15 11 C 0.000000 12 C 1.341662 0.000000 13 C 2.502713 1.499281 0.000000 14 C 2.918653 2.574908 1.542643 0.000000 15 C 2.439792 2.840782 2.574909 1.499280 0.000000 16 H 2.181247 3.388801 4.003944 3.501151 2.129565 17 H 1.087287 2.129566 3.501152 4.003944 3.388801 18 H 2.128400 1.089095 2.190453 3.541195 3.929759 19 H 3.224538 2.131348 1.109759 2.177812 3.317894 20 H 3.704784 3.317986 2.177810 1.109758 2.131356 21 H 3.444724 3.929759 3.541195 2.190453 1.089095 22 H 3.688753 3.313149 2.180570 1.113421 2.122274 23 H 3.205725 2.122285 1.113421 2.180566 3.313242 16 17 18 19 20 16 H 0.000000 17 H 2.446130 0.000000 18 H 4.301735 2.495728 0.000000 19 H 4.764880 4.139647 2.503197 0.000000 20 H 4.139702 4.765006 4.205894 2.276157 0.000000 21 H 2.495727 4.301734 5.018647 4.205790 2.503151 22 H 4.120558 4.748952 4.204228 2.886131 1.772810 23 H 4.749083 4.120619 2.498006 1.772812 2.886030 21 22 23 21 H 0.000000 22 H 2.498052 0.000000 23 H 4.204333 2.278667 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558003 0.8793632 0.8466151 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9030047104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000467 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565207294246E-01 A.U. after 9 cycles NFock= 8 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 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000799872 -0.000000011 -0.000099316 2 6 -0.000905561 -0.000000997 -0.000202400 3 6 -0.000905623 0.000000667 -0.000202590 4 1 -0.000035241 0.000000030 -0.000023040 5 1 -0.000073155 0.000000038 -0.000014695 6 1 -0.000073165 -0.000000074 -0.000014730 7 1 -0.000066706 -0.000000023 0.000025399 8 8 -0.001372915 0.000001020 -0.000419924 9 8 -0.001372581 -0.000001165 -0.000419314 10 6 0.000913410 0.000000693 0.000251845 11 6 0.000913694 -0.000000429 0.000252087 12 6 0.000918659 0.000003118 0.000255453 13 6 0.000700647 0.000001670 0.000119345 14 6 0.000700564 -0.000001629 0.000119202 15 6 0.000918206 -0.000002940 0.000255044 16 1 0.000082375 0.000000262 0.000024516 17 1 0.000082413 -0.000000233 0.000024549 18 1 0.000087881 -0.000000957 0.000027513 19 1 0.000039159 0.000000486 0.000016529 20 1 0.000039173 -0.000000506 0.000016503 21 1 0.000087812 0.000000966 0.000027454 22 1 0.000060407 0.000003312 -0.000009711 23 1 0.000060419 -0.000003298 -0.000009720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372915 RMS 0.000402481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002108295 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.98824 # 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 -2.477976 -0.000434 0.393741 2 6 0 -1.027642 -0.672020 -1.246757 3 6 0 -1.027861 0.672452 -1.246418 4 1 0 -2.203996 -0.000663 1.455997 5 1 0 -0.538555 -1.448948 -1.792708 6 1 0 -0.539038 1.449816 -1.791983 7 1 0 -3.553206 -0.000549 0.170983 8 8 0 -1.876393 1.165943 -0.239534 9 8 0 -1.876022 -1.166295 -0.240133 10 6 0 2.151403 -0.730694 -0.645969 11 6 0 2.151219 0.731064 -0.645929 12 6 0 1.572754 1.420494 0.349072 13 6 0 0.878191 0.771290 1.508339 14 6 0 0.878291 -0.771360 1.508239 15 6 0 1.573078 -1.420325 0.348973 16 1 0 2.648288 -1.222777 -1.478547 17 1 0 2.647948 1.223318 -1.478498 18 1 0 1.568214 2.509413 0.367742 19 1 0 1.339104 1.138129 2.448829 20 1 0 1.339123 -1.138258 2.448744 21 1 0 1.568809 -2.509246 0.367581 22 1 0 -0.172625 -1.138953 1.522431 23 1 0 -0.172772 1.138741 1.522720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290356 0.000000 3 C 2.290356 1.344472 0.000000 4 H 1.097020 3.023146 3.023148 0.000000 5 H 3.261917 1.068123 2.244591 3.927507 0.000000 6 H 3.261916 2.244591 1.068122 3.927512 2.898764 7 H 1.098062 2.973102 2.973100 1.863231 3.878409 8 O 1.457181 2.261191 1.406184 2.084015 3.322622 9 O 1.457181 1.406183 2.261189 2.084016 2.068623 10 C 4.800565 3.235848 3.526624 4.890880 3.011108 11 C 4.800567 3.526300 3.235826 4.890952 3.647251 12 C 4.292953 3.699640 3.141393 4.184353 4.156747 13 C 3.619633 3.647725 3.351341 3.177818 4.222978 14 C 3.619525 3.351485 3.647759 3.177608 3.655521 15 C 4.292916 3.141665 3.699982 4.184164 3.007759 16 H 5.592688 3.724180 4.142444 5.800842 3.210267 17 H 5.592669 4.141977 3.724096 5.800927 4.170556 18 H 4.761477 4.412096 3.566447 4.659866 4.977413 19 H 4.482165 4.747155 4.412961 3.851768 5.311234 20 H 4.481955 4.413126 4.747158 3.851410 4.648884 21 H 4.761438 3.566938 4.412583 4.659581 3.198760 22 H 2.807990 2.935555 3.417476 2.329503 3.349649 23 H 2.808252 3.417552 2.935426 2.329928 4.221611 6 7 8 9 10 6 H 0.000000 7 H 3.878402 0.000000 8 O 2.068623 2.083490 0.000000 9 O 3.322620 2.083489 2.332238 0.000000 10 C 3.647799 5.808879 4.470521 4.071192 0.000000 11 C 3.011233 5.808878 4.071355 4.470269 1.461758 12 C 3.007431 5.322268 3.508257 4.351172 2.439784 13 C 3.655279 4.692711 3.286114 3.794349 2.918573 14 C 4.223021 4.692608 3.794224 3.286186 2.502615 15 C 4.157215 5.322239 4.351318 3.508257 1.341626 16 H 4.171335 6.532481 5.264396 4.691080 1.087303 17 H 3.210367 6.532454 4.691267 5.264039 2.181244 18 H 3.198073 5.706800 3.746867 5.073767 3.444708 19 H 4.648553 5.515420 4.191358 4.783087 3.705415 20 H 5.311251 5.515202 4.782857 4.191420 3.225393 21 H 4.978042 5.706772 5.073955 3.746958 2.128367 22 H 4.221531 3.814538 3.364505 2.451314 3.204643 23 H 3.349355 3.814775 2.451245 3.364804 3.687789 11 12 13 14 15 11 C 0.000000 12 C 1.341626 0.000000 13 C 2.502616 1.499261 0.000000 14 C 2.918572 2.574912 1.542650 0.000000 15 C 2.439785 2.840818 2.574912 1.499260 0.000000 16 H 2.181244 3.388782 4.003877 3.501079 2.129538 17 H 1.087302 2.129538 3.501081 4.003877 3.388782 18 H 2.128368 1.089089 2.190471 3.541214 3.929786 19 H 3.225331 2.131502 1.109744 2.177890 3.318106 20 H 3.705518 3.318195 2.177888 1.109743 2.131510 21 H 3.444708 3.929786 3.541215 2.190472 1.089089 22 H 3.687682 3.312686 2.180239 1.113441 2.122181 23 H 3.204711 2.122192 1.113441 2.180236 3.312777 16 17 18 19 20 16 H 0.000000 17 H 2.446095 0.000000 18 H 4.301696 2.495690 0.000000 19 H 4.765724 4.140559 2.502765 0.000000 20 H 4.140612 4.765847 4.205777 2.276387 0.000000 21 H 2.495689 4.301696 5.018660 4.205676 2.502720 22 H 4.119520 4.747793 4.204094 2.885938 1.772974 23 H 4.747921 4.119579 2.498750 1.772976 2.885840 21 22 23 21 H 0.000000 22 H 2.498795 0.000000 23 H 4.204196 2.277694 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560291 0.8710529 0.8388527 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3794220109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000455 0.000000 0.000149 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567512298863E-01 A.U. after 9 cycles NFock= 8 Conv=0.90D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000760993 0.000000005 -0.000108350 2 6 -0.000779101 -0.000001100 -0.000130787 3 6 -0.000779181 0.000000789 -0.000130989 4 1 -0.000041685 0.000000024 -0.000018916 5 1 -0.000061675 0.000000071 -0.000007670 6 1 -0.000061681 -0.000000106 -0.000007701 7 1 -0.000063618 -0.000000015 0.000014065 8 8 -0.001225168 0.000000613 -0.000341964 9 8 -0.001224920 -0.000000744 -0.000341431 10 6 0.000859555 0.000000573 0.000228098 11 6 0.000859770 -0.000000320 0.000228292 12 6 0.000804241 0.000002206 0.000197427 13 6 0.000596671 0.000001559 0.000067328 14 6 0.000596617 -0.000001537 0.000067209 15 6 0.000803882 -0.000002050 0.000197077 16 1 0.000079746 0.000000290 0.000023966 17 1 0.000079783 -0.000000261 0.000023998 18 1 0.000074578 -0.000000550 0.000020604 19 1 0.000032421 0.000000218 0.000011402 20 1 0.000032433 -0.000000235 0.000011380 21 1 0.000074517 0.000000560 0.000020549 22 1 0.000051900 0.000002606 -0.000011792 23 1 0.000051908 -0.000002595 -0.000011797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225168 RMS 0.000357046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001810738 at pt 47 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 8.24591 # 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 -2.488578 -0.000434 0.392148 2 6 0 -1.037972 -0.672020 -1.248188 3 6 0 -1.038192 0.672448 -1.247851 4 1 0 -2.211471 -0.000660 1.453608 5 1 0 -0.547985 -1.448925 -1.793391 6 1 0 -0.548469 1.449787 -1.792671 7 1 0 -3.564402 -0.000551 0.172456 8 8 0 -1.888810 1.165966 -0.242830 9 8 0 -1.888437 -1.166319 -0.243424 10 6 0 2.163303 -0.730692 -0.642852 11 6 0 2.163122 0.731066 -0.642809 12 6 0 1.583563 1.420511 0.351501 13 6 0 0.886050 0.771294 1.508966 14 6 0 0.886149 -0.771363 1.508865 15 6 0 1.583882 -1.420340 0.351399 16 1 0 2.661676 -1.222760 -1.474571 17 1 0 2.661342 1.223305 -1.474517 18 1 0 1.580021 2.509420 0.370737 19 1 0 1.344247 1.138217 2.450740 20 1 0 1.344268 -1.138349 2.450651 21 1 0 1.580607 -2.509251 0.370567 22 1 0 -0.164974 -1.138510 1.519998 23 1 0 -0.165121 1.138299 1.520287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290412 0.000000 3 C 2.290412 1.344467 0.000000 4 H 1.097035 3.021179 3.021181 0.000000 5 H 3.261994 1.068136 2.244580 3.925259 0.000000 6 H 3.261993 2.244580 1.068136 3.925264 2.898712 7 H 1.098026 2.975222 2.975221 1.863270 3.880865 8 O 1.457192 2.261163 1.406121 2.083993 3.322605 9 O 1.457192 1.406120 2.261162 2.083994 2.068592 10 C 4.821255 3.258533 3.547449 4.905786 3.031614 11 C 4.821260 3.547130 3.258515 4.905858 3.664192 12 C 4.313128 3.716199 3.160874 4.199600 4.168660 13 C 3.637439 3.658813 3.363409 3.192744 4.229822 14 C 3.637331 3.363547 3.658847 3.192536 3.663431 15 C 4.313088 3.161136 3.716535 4.199412 3.024202 16 H 5.612828 3.747260 4.163200 5.815093 3.233376 17 H 5.612812 4.162740 3.747182 5.815179 4.188350 18 H 4.780516 4.426778 3.584597 4.674240 4.988021 19 H 4.497208 4.757519 4.424085 3.864510 5.318505 20 H 4.496998 4.424244 4.757522 3.864157 4.657142 21 H 4.780470 3.585072 4.427255 4.673956 3.215262 22 H 2.822481 2.939828 3.420974 2.342490 3.349865 23 H 2.822741 3.421048 2.939703 2.342908 4.221466 6 7 8 9 10 6 H 0.000000 7 H 3.880858 0.000000 8 O 2.068593 2.083467 0.000000 9 O 3.322603 2.083466 2.332285 0.000000 10 C 3.664735 5.831333 4.491876 4.094619 0.000000 11 C 3.031743 5.831334 4.094786 4.491626 1.461758 12 C 3.023887 5.343502 3.532052 4.370401 2.439778 13 C 3.663196 4.710470 3.305209 3.810904 2.918503 14 C 4.229867 4.710366 3.810784 3.305273 2.502531 15 C 4.169123 5.343468 4.370546 3.532044 1.341595 16 H 4.189119 6.555191 5.284894 4.714067 1.087318 17 H 3.233482 6.555169 4.714257 5.284542 2.181242 18 H 3.214596 5.727509 3.770162 5.091017 3.444693 19 H 4.656821 5.530118 4.208176 4.797879 3.705940 20 H 5.318522 5.529900 4.797655 4.208230 3.225952 21 H 4.988642 5.727472 5.091201 3.770241 2.128338 22 H 4.221389 3.829742 3.374874 2.465918 3.203921 23 H 3.349577 3.829979 2.465857 3.375168 3.686985 11 12 13 14 15 11 C 0.000000 12 C 1.341595 0.000000 13 C 2.502532 1.499244 0.000000 14 C 2.918502 2.574915 1.542657 0.000000 15 C 2.439778 2.840851 2.574916 1.499243 0.000000 16 H 2.181242 3.388768 4.003821 3.501020 2.129516 17 H 1.087318 2.129517 3.501021 4.003821 3.388768 18 H 2.128339 1.089084 2.190490 3.541233 3.929810 19 H 3.225891 2.131611 1.109736 2.177953 3.318264 20 H 3.706040 3.318351 2.177950 1.109735 2.131618 21 H 3.444693 3.929810 3.541234 2.190491 1.089085 22 H 3.686879 3.312304 2.179937 1.113455 2.122157 23 H 3.203988 2.122168 1.113455 2.179933 3.312393 16 17 18 19 20 16 H 0.000000 17 H 2.446065 0.000000 18 H 4.301662 2.495658 0.000000 19 H 4.766329 4.141211 2.502439 0.000000 20 H 4.141263 4.766449 4.205691 2.276566 0.000000 21 H 2.495657 4.301662 5.018671 4.205593 2.502395 22 H 4.118797 4.746931 4.203951 2.885743 1.773112 23 H 4.747057 4.118855 2.499392 1.773114 2.885647 21 22 23 21 H 0.000000 22 H 2.499435 0.000000 23 H 4.204051 2.276809 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7567778 0.8628838 0.8311030 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8672916278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000438 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569559488122E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000722557 0.000000017 -0.000114427 2 6 -0.000667697 -0.000001176 -0.000069578 3 6 -0.000667751 0.000000880 -0.000069757 4 1 -0.000046656 0.000000018 -0.000015186 5 1 -0.000051579 0.000000146 -0.000001580 6 1 -0.000051585 -0.000000181 -0.000001612 7 1 -0.000060622 -0.000000008 0.000004575 8 8 -0.001091522 0.000000295 -0.000273980 9 8 -0.001091326 -0.000000408 -0.000273493 10 6 0.000805290 0.000000135 0.000205624 11 6 0.000805458 0.000000111 0.000205782 12 6 0.000707587 0.000001130 0.000149826 13 6 0.000502503 0.000001606 0.000021131 14 6 0.000502471 -0.000001599 0.000021026 15 6 0.000707299 -0.000000994 0.000149515 16 1 0.000076564 0.000000357 0.000023359 17 1 0.000076597 -0.000000330 0.000023392 18 1 0.000064030 -0.000000368 0.000015302 19 1 0.000025454 -0.000000010 0.000006980 20 1 0.000025466 -0.000000007 0.000006961 21 1 0.000063982 0.000000378 0.000015253 22 1 0.000044294 0.000002124 -0.000014555 23 1 0.000044301 -0.000002117 -0.000014558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091522 RMS 0.000317167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001613155 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 8.50358 # 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 -2.499870 -0.000434 0.390292 2 6 0 -1.047884 -0.672020 -1.248892 3 6 0 -1.048105 0.672444 -1.248557 4 1 0 -2.220762 -0.000656 1.451238 5 1 0 -0.556764 -1.448907 -1.793131 6 1 0 -0.557248 1.449762 -1.792416 7 1 0 -3.576053 -0.000553 0.172525 8 8 0 -1.901239 1.165982 -0.245757 9 8 0 -1.900863 -1.166337 -0.246345 10 6 0 2.175807 -0.730690 -0.639711 11 6 0 2.175629 0.731068 -0.639665 12 6 0 1.594261 1.420527 0.353544 13 6 0 0.893437 0.771297 1.508980 14 6 0 0.893535 -0.771366 1.508877 15 6 0 1.594576 -1.420354 0.353436 16 1 0 2.676109 -1.222743 -1.470299 17 1 0 2.675781 1.223294 -1.470241 18 1 0 1.591469 2.509427 0.373207 19 1 0 1.348704 1.138284 2.452145 20 1 0 1.348727 -1.138419 2.452052 21 1 0 1.592046 -2.509255 0.373029 22 1 0 -0.157772 -1.138105 1.516748 23 1 0 -0.157919 1.137895 1.517036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290461 0.000000 3 C 2.290461 1.344464 0.000000 4 H 1.097045 3.019449 3.019451 0.000000 5 H 3.262065 1.068152 2.244572 3.923296 0.000000 6 H 3.262064 2.244572 1.068151 3.923300 2.898669 7 H 1.097995 2.977068 2.977066 1.863309 3.882994 8 O 1.457204 2.261138 1.406067 2.083970 3.322592 9 O 1.457205 1.406066 2.261136 2.083971 2.068573 10 C 4.843153 3.281270 3.568346 4.922890 3.051747 11 C 4.843159 3.568032 3.281257 4.922962 3.680861 12 C 4.333865 3.731955 3.179380 4.216527 4.179566 13 C 3.655347 3.668480 3.373925 3.208969 4.235129 14 C 3.655238 3.374058 3.668515 3.208764 3.669562 15 C 4.333823 3.179632 3.732285 4.216340 3.039215 16 H 5.634412 3.771000 4.184576 5.831657 3.256814 17 H 5.634399 4.184124 3.770929 5.831743 4.206454 18 H 4.799869 4.440607 3.601663 4.689965 4.997632 19 H 4.512143 4.766394 4.433610 3.878155 5.324164 20 H 4.511935 4.433763 4.766396 3.877807 4.663568 21 H 4.799819 3.602123 4.441075 4.689682 3.230166 22 H 2.837009 2.942498 3.423112 2.356695 3.348296 23 H 2.837266 3.423184 2.942378 2.357107 4.219932 6 7 8 9 10 6 H 0.000000 7 H 3.882988 0.000000 8 O 2.068573 2.083451 0.000000 9 O 3.322590 2.083450 2.332318 0.000000 10 C 3.681399 5.854633 4.513853 4.118709 0.000000 11 C 3.051880 5.854636 4.118878 4.513605 1.461758 12 C 3.038913 5.365108 3.555625 4.389490 2.439772 13 C 3.669335 4.728446 3.323415 3.826709 2.918444 14 C 4.235177 4.728341 3.826594 3.323473 2.502460 15 C 4.180024 5.365070 4.389634 3.555610 1.341569 16 H 4.207213 6.578917 5.306375 4.738135 1.087334 17 H 3.256925 6.578899 4.738328 5.306027 2.181240 18 H 3.229520 5.748352 3.793015 5.107980 3.444679 19 H 4.663257 5.544984 4.223928 4.811737 3.706310 20 H 5.324184 5.544767 4.811519 4.223975 3.226345 21 H 4.998244 5.748308 5.108161 3.793082 2.128312 22 H 4.219858 3.845205 3.384511 2.479448 3.203419 23 H 3.348015 3.845442 2.479394 3.384798 3.686387 11 12 13 14 15 11 C 0.000000 12 C 1.341569 0.000000 13 C 2.502461 1.499229 0.000000 14 C 2.918442 2.574919 1.542663 0.000000 15 C 2.439772 2.840881 2.574919 1.499229 0.000000 16 H 2.181240 3.388757 4.003776 3.500972 2.129501 17 H 1.087334 2.129502 3.500973 4.003775 3.388757 18 H 2.128312 1.089081 2.190508 3.541251 3.929831 19 H 3.226286 2.131686 1.109733 2.178003 3.318382 20 H 3.706408 3.318468 2.178001 1.109732 2.131693 21 H 3.444679 3.929831 3.541251 2.190509 1.089081 22 H 3.686283 3.311988 2.179659 1.113466 2.122189 23 H 3.203485 2.122199 1.113466 2.179656 3.312075 16 17 18 19 20 16 H 0.000000 17 H 2.446037 0.000000 18 H 4.301633 2.495630 0.000000 19 H 4.766762 4.141675 2.502188 0.000000 20 H 4.141725 4.766879 4.205627 2.276703 0.000000 21 H 2.495629 4.301633 5.018682 4.205530 2.502145 22 H 4.118313 4.746297 4.203810 2.885548 1.773227 23 H 4.746420 4.118370 2.499960 1.773228 2.885453 21 22 23 21 H 0.000000 22 H 2.500002 0.000000 23 H 4.203907 2.276000 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7580757 0.8548877 0.8233958 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3692557918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000418 0.000000 0.000090 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571382672674E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.88D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000684239 0.000000026 -0.000117708 2 6 -0.000569969 -0.000001219 -0.000017551 3 6 -0.000570011 0.000000935 -0.000017718 4 1 -0.000050214 0.000000017 -0.000012092 5 1 -0.000042767 0.000000268 0.000003684 6 1 -0.000042771 -0.000000301 0.000003653 7 1 -0.000057452 -0.000000006 -0.000003082 8 8 -0.000971951 -0.000000034 -0.000215731 9 8 -0.000971806 -0.000000059 -0.000215289 10 6 0.000752225 -0.000000568 0.000185111 11 6 0.000752363 0.000000801 0.000185253 12 6 0.000625151 -0.000000135 0.000110595 13 6 0.000418371 0.000001797 -0.000019241 14 6 0.000418344 -0.000001804 -0.000019343 15 6 0.000624933 0.000000260 0.000110323 16 1 0.000073058 0.000000469 0.000022828 17 1 0.000073079 -0.000000443 0.000022852 18 1 0.000055521 -0.000000331 0.000011195 19 1 0.000018667 -0.000000215 0.000003091 20 1 0.000018678 0.000000199 0.000003075 21 1 0.000055485 0.000000340 0.000011154 22 1 0.000037648 0.000001825 -0.000017530 23 1 0.000037654 -0.000001820 -0.000017531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971951 RMS 0.000282418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001688097 at pt 96 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.76124 # 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 -2.511816 -0.000433 0.388189 2 6 0 -1.057320 -0.672021 -1.248829 3 6 0 -1.057541 0.672440 -1.248498 4 1 0 -2.231846 -0.000652 1.448914 5 1 0 -0.564811 -1.448891 -1.791869 6 1 0 -0.565296 1.449739 -1.791161 7 1 0 -3.588129 -0.000554 0.171193 8 8 0 -1.913634 1.165993 -0.248295 9 8 0 -1.913257 -1.166349 -0.248878 10 6 0 2.188870 -0.730688 -0.636564 11 6 0 2.188694 0.731070 -0.636516 12 6 0 1.604848 1.420541 0.355200 13 6 0 0.900270 0.771299 1.508328 14 6 0 0.900368 -0.771369 1.508223 15 6 0 1.605160 -1.420366 0.355088 16 1 0 2.691550 -1.222728 -1.465743 17 1 0 2.691226 1.223285 -1.465681 18 1 0 1.602624 2.509433 0.375194 19 1 0 1.352303 1.138336 2.453028 20 1 0 1.352328 -1.138474 2.452931 21 1 0 1.603195 -2.509259 0.375008 22 1 0 -0.151103 -1.137733 1.512526 23 1 0 -0.151249 1.137524 1.512815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290506 0.000000 3 C 2.290506 1.344461 0.000000 4 H 1.097051 3.017957 3.017959 0.000000 5 H 3.262133 1.068169 2.244567 3.921617 0.000000 6 H 3.262132 2.244566 1.068168 3.921621 2.898630 7 H 1.097970 2.978645 2.978644 1.863351 3.884810 8 O 1.457218 2.261114 1.406021 2.083948 3.322583 9 O 1.457218 1.406020 2.261113 2.083949 2.068564 10 C 4.866193 3.303946 3.589209 4.942155 3.071369 11 C 4.866200 3.588899 3.303937 4.942227 3.697142 12 C 4.355132 3.746847 3.196845 4.235118 4.189387 13 C 3.673229 3.676581 3.382734 3.226389 4.238751 14 C 3.673120 3.382861 3.676616 3.226187 3.673744 15 C 4.355088 3.197088 3.747172 4.234933 3.052706 16 H 5.657392 3.795307 4.206488 5.850515 3.280456 17 H 5.657381 4.206044 3.795241 5.850600 4.224772 18 H 4.819565 4.453583 3.617651 4.707075 5.006222 19 H 4.526784 4.773618 4.441363 3.892514 5.328060 20 H 4.526577 4.441510 4.773620 3.892170 4.667987 21 H 4.819512 3.618098 4.454043 4.706795 3.243453 22 H 2.851411 2.943331 3.423684 2.372022 3.344697 23 H 2.851667 3.423755 2.943216 2.372427 4.216813 6 7 8 9 10 6 H 0.000000 7 H 3.884804 0.000000 8 O 2.068565 2.083443 0.000000 9 O 3.322582 2.083443 2.332341 0.000000 10 C 3.697674 5.878715 4.536374 4.143374 0.000000 11 C 3.071506 5.878720 4.143545 4.536128 1.461758 12 C 3.052416 5.387057 3.578927 4.408398 2.439767 13 C 3.673526 4.746516 3.340593 3.841638 2.918393 14 C 4.238801 4.746410 3.841528 3.340643 2.502400 15 C 4.189841 5.387015 4.408541 3.578904 1.341547 16 H 4.225521 6.603608 5.328779 4.763212 1.087349 17 H 3.280573 6.603593 4.763407 5.328435 2.181239 18 H 3.242826 5.769365 3.815448 5.124671 3.444665 19 H 4.667686 5.559831 4.238426 4.824495 3.706572 20 H 5.328081 5.559614 4.824282 4.238465 3.226619 21 H 5.006826 5.769315 5.124848 3.815505 2.128288 22 H 4.216742 3.860764 3.393252 2.491696 3.203084 23 H 3.344423 3.860999 2.491650 3.393532 3.685947 11 12 13 14 15 11 C 0.000000 12 C 1.341547 0.000000 13 C 2.502401 1.499217 0.000000 14 C 2.918392 2.574923 1.542669 0.000000 15 C 2.439767 2.840907 2.574923 1.499216 0.000000 16 H 2.181240 3.388750 4.003740 3.500934 2.129491 17 H 1.087349 2.129492 3.500935 4.003739 3.388750 18 H 2.128288 1.089077 2.190526 3.541268 3.929851 19 H 3.226561 2.131736 1.109733 2.178044 3.318470 20 H 3.706667 3.318554 2.178042 1.109732 2.131743 21 H 3.444665 3.929851 3.541269 2.190526 1.089077 22 H 3.685845 3.311727 2.179405 1.113477 2.122264 23 H 3.203148 2.122274 1.113478 2.179402 3.311813 16 17 18 19 20 16 H 0.000000 17 H 2.446012 0.000000 18 H 4.301608 2.495607 0.000000 19 H 4.767072 4.142005 2.501991 0.000000 20 H 4.142055 4.767187 4.205575 2.276810 0.000000 21 H 2.495605 4.301608 5.018692 4.205480 2.501949 22 H 4.118008 4.745836 4.203677 2.885354 1.773321 23 H 4.745957 4.118065 2.500477 1.773322 2.885261 21 22 23 21 H 0.000000 22 H 2.500519 0.000000 23 H 4.203773 2.275257 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7599478 0.8470977 0.8157634 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8880282688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000395 0.000000 0.000058 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573012498519E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000645968 0.000000035 -0.000118535 2 6 -0.000484816 -0.000001235 0.000026222 3 6 -0.000484845 0.000000963 0.000026064 4 1 -0.000052483 0.000000015 -0.000009790 5 1 -0.000035169 0.000000439 0.000008200 6 1 -0.000035172 -0.000000471 0.000008171 7 1 -0.000053942 -0.000000003 -0.000008999 8 8 -0.000865866 -0.000000469 -0.000166616 9 8 -0.000865757 0.000000392 -0.000166205 10 6 0.000701420 -0.000001470 0.000166986 11 6 0.000701522 0.000001693 0.000167105 12 6 0.000554262 -0.000001608 0.000078174 13 6 0.000344161 0.000002119 -0.000053929 14 6 0.000344138 -0.000002140 -0.000054029 15 6 0.000554104 0.000001720 0.000077938 16 1 0.000069366 0.000000624 0.000022443 17 1 0.000069382 -0.000000600 0.000022465 18 1 0.000048523 -0.000000385 0.000007980 19 1 0.000012328 -0.000000419 -0.000000391 20 1 0.000012334 0.000000401 -0.000000405 21 1 0.000048498 0.000000393 0.000007944 22 1 0.000031987 0.000001662 -0.000020398 23 1 0.000031993 -0.000001658 -0.000020395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865866 RMS 0.000252341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002207712 at pt 13 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.01889 # 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 -2.524356 -0.000433 0.385864 2 6 0 -1.066224 -0.672022 -1.247976 3 6 0 -1.066446 0.672435 -1.247647 4 1 0 -2.244632 -0.000649 1.446657 5 1 0 -0.572060 -1.448877 -1.789567 6 1 0 -0.572546 1.449718 -1.788865 7 1 0 -3.600577 -0.000554 0.168511 8 8 0 -1.925950 1.165999 -0.250434 9 8 0 -1.925572 -1.166356 -0.251010 10 6 0 2.202440 -0.730686 -0.633424 11 6 0 2.202265 0.731072 -0.633374 12 6 0 1.615306 1.420554 0.356471 13 6 0 0.906481 0.771302 1.506973 14 6 0 0.906578 -0.771372 1.506866 15 6 0 1.615615 -1.420376 0.356355 16 1 0 2.707948 -1.222713 -1.460910 17 1 0 2.707627 1.223276 -1.460843 18 1 0 1.613518 2.509438 0.376727 19 1 0 1.354913 1.138376 2.453376 20 1 0 1.354937 -1.138518 2.453275 21 1 0 1.614084 -2.509263 0.376533 22 1 0 -0.145036 -1.137390 1.507223 23 1 0 -0.145182 1.137182 1.507514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290549 0.000000 3 C 2.290548 1.344458 0.000000 4 H 1.097054 3.016693 3.016694 0.000000 5 H 3.262201 1.068187 2.244563 3.920206 0.000000 6 H 3.262199 2.244563 1.068186 3.920209 2.898595 7 H 1.097950 2.979975 2.979973 1.863396 3.886338 8 O 1.457233 2.261093 1.405983 2.083925 3.322579 9 O 1.457233 1.405981 2.261092 2.083926 2.068567 10 C 4.890278 3.326451 3.609935 4.963481 3.090358 11 C 4.890285 3.609630 3.326445 4.963551 3.712928 12 C 4.376856 3.760815 3.213203 4.255285 4.198057 13 C 3.690948 3.683000 3.389712 3.244851 4.240573 14 C 3.690841 3.389834 3.683036 3.244652 3.675848 15 C 4.376811 3.213436 3.761135 4.255102 3.064591 16 H 5.681686 3.820076 4.228844 5.871579 3.304182 17 H 5.681676 4.228407 3.820014 5.871663 4.243208 18 H 4.839580 4.465688 3.632544 4.725528 5.013765 19 H 4.540949 4.779063 4.447207 3.907375 5.330072 20 H 4.540742 4.447347 4.779066 3.907035 4.670262 21 H 4.839525 3.632979 4.466140 4.725251 3.255093 22 H 2.865533 2.942155 3.422539 2.388337 3.338892 23 H 2.865787 3.422610 2.942045 2.388734 4.211967 6 7 8 9 10 6 H 0.000000 7 H 3.886333 0.000000 8 O 2.068567 2.083444 0.000000 9 O 3.322577 2.083443 2.332355 0.000000 10 C 3.713455 5.903490 4.559353 4.168516 0.000000 11 C 3.090499 5.903496 4.168688 4.559108 1.461757 12 C 3.064313 5.409281 3.601892 4.427070 2.439764 13 C 3.675639 4.764537 3.356625 3.855586 2.918352 14 C 4.240625 4.764431 3.855480 3.356667 2.502350 15 C 4.198507 5.409237 4.427213 3.601864 1.341528 16 H 4.243947 6.629192 5.352029 4.789211 1.087365 17 H 3.304302 6.629178 4.789406 5.351689 2.181239 18 H 3.254485 5.790527 3.837446 5.141077 3.444653 19 H 4.669972 5.574464 4.251519 4.836018 3.706754 20 H 5.330094 5.574247 4.835810 4.251549 3.226809 21 H 5.014362 5.790473 5.141253 3.837496 2.128265 22 H 4.211899 3.876249 3.400972 2.502505 3.202877 23 H 3.338627 3.876484 2.502468 3.401247 3.685630 11 12 13 14 15 11 C 0.000000 12 C 1.341528 0.000000 13 C 2.502351 1.499206 0.000000 14 C 2.918350 2.574926 1.542674 0.000000 15 C 2.439764 2.840930 2.574927 1.499205 0.000000 16 H 2.181240 3.388746 4.003712 3.500905 2.129486 17 H 1.087365 2.129487 3.500906 4.003711 3.388746 18 H 2.128266 1.089074 2.190543 3.541285 3.929868 19 H 3.226752 2.131769 1.109735 2.178077 3.318535 20 H 3.706849 3.318618 2.178075 1.109734 2.131776 21 H 3.444653 3.929868 3.541285 2.190543 1.089075 22 H 3.685529 3.311512 2.179172 1.113491 2.122375 23 H 3.202941 2.122385 1.113491 2.179169 3.311597 16 17 18 19 20 16 H 0.000000 17 H 2.445990 0.000000 18 H 4.301586 2.495587 0.000000 19 H 4.767293 4.142241 2.501831 0.000000 20 H 4.142290 4.767406 4.205532 2.276893 0.000000 21 H 2.495586 4.301586 5.018701 4.205438 2.501790 22 H 4.117841 4.745509 4.203557 2.885162 1.773397 23 H 4.745629 4.117897 2.500958 1.773398 2.885070 21 22 23 21 H 0.000000 22 H 2.500999 0.000000 23 H 4.203652 2.274572 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624110 0.8395463 0.8082392 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4262060313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000370 0.000000 0.000025 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574476372520E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000607805 0.000000042 -0.000117314 2 6 -0.000411278 -0.000001232 0.000062457 3 6 -0.000411301 0.000000972 0.000062307 4 1 -0.000053638 0.000000014 -0.000008322 5 1 -0.000028720 0.000000658 0.000012025 6 1 -0.000028722 -0.000000688 0.000011996 7 1 -0.000050026 0.000000000 -0.000013353 8 8 -0.000772286 -0.000001062 -0.000125807 9 8 -0.000772205 0.000001000 -0.000125418 10 6 0.000653446 -0.000002541 0.000151427 11 6 0.000653514 0.000002755 0.000151527 12 6 0.000492893 -0.000003287 0.000051372 13 6 0.000279540 0.000002561 -0.000083161 14 6 0.000279513 -0.000002596 -0.000083265 15 6 0.000492787 0.000003389 0.000051168 16 1 0.000065589 0.000000822 0.000022255 17 1 0.000065599 -0.000000798 0.000022272 18 1 0.000042658 -0.000000498 0.000005436 19 1 0.000006594 -0.000000632 -0.000003558 20 1 0.000006595 0.000000613 -0.000003572 21 1 0.000042642 0.000000505 0.000005406 22 1 0.000027304 0.000001601 -0.000022943 23 1 0.000027308 -0.000001597 -0.000022935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772286 RMS 0.000226449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003040034 at pt 13 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.27653 # 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 -2.537408 -0.000432 0.383349 2 6 0 -1.074557 -0.672024 -1.246325 3 6 0 -1.074779 0.672431 -1.246001 4 1 0 -2.258976 -0.000645 1.444484 5 1 0 -0.578469 -1.448864 -1.786215 6 1 0 -0.578956 1.449697 -1.785521 7 1 0 -3.613325 -0.000554 0.164574 8 8 0 -1.938141 1.166002 -0.252173 9 8 0 -1.937762 -1.166360 -0.252743 10 6 0 2.216456 -0.730683 -0.630299 11 6 0 2.216282 0.731074 -0.630246 12 6 0 1.625608 1.420565 0.357359 13 6 0 0.912019 0.771304 1.504896 14 6 0 0.912116 -0.771375 1.504786 15 6 0 1.625915 -1.420385 0.357239 16 1 0 2.725238 -1.222699 -1.455803 17 1 0 2.724919 1.223269 -1.455733 18 1 0 1.624154 2.509443 0.377827 19 1 0 1.356446 1.138405 2.453179 20 1 0 1.356470 -1.138552 2.453074 21 1 0 1.624717 -2.509266 0.377627 22 1 0 -0.139621 -1.137073 1.500782 23 1 0 -0.139766 1.136866 1.501076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290591 0.000000 3 C 2.290591 1.344455 0.000000 4 H 1.097057 3.015635 3.015636 0.000000 5 H 3.262270 1.068207 2.244560 3.919039 0.000000 6 H 3.262269 2.244560 1.068206 3.919042 2.898561 7 H 1.097934 2.981082 2.981081 1.863446 3.887613 8 O 1.457249 2.261074 1.405952 2.083901 3.322578 9 O 1.457250 1.405950 2.261073 2.083903 2.068580 10 C 4.915279 3.348686 3.630433 4.986700 3.108622 11 C 4.915287 3.630132 3.348683 4.986768 3.728140 12 C 4.398932 3.773807 3.228398 4.276876 4.205531 13 C 3.708367 3.687668 3.394786 3.264163 4.240532 14 C 3.708260 3.394901 3.687704 3.263968 3.675803 15 C 4.398887 3.228624 3.774123 4.276698 3.074820 16 H 5.707176 3.845200 4.251548 5.894699 3.327882 17 H 5.707166 4.251118 3.845142 5.894780 4.261677 18 H 4.859846 4.476901 3.646323 4.745208 5.020242 19 H 4.554476 4.782652 4.451058 3.922522 5.330134 20 H 4.554269 4.451190 4.782655 3.922185 4.670316 21 H 4.859790 3.646746 4.477347 4.744938 3.265071 22 H 2.879235 2.938873 3.419597 2.405474 3.330789 23 H 2.879487 3.419668 2.938771 2.405865 4.205323 6 7 8 9 10 6 H 0.000000 7 H 3.887608 0.000000 8 O 2.068580 2.083452 0.000000 9 O 3.322576 2.083451 2.332362 0.000000 10 C 3.728662 5.928850 4.582693 4.194030 0.000000 11 C 3.108767 5.928856 4.194202 4.582449 1.461757 12 C 3.074554 5.431681 3.624450 4.445447 2.439762 13 C 3.675604 4.782360 3.371422 3.868473 2.918317 14 C 4.240587 4.782253 3.868372 3.371457 2.502309 15 C 4.205977 5.431636 4.445591 3.624417 1.341514 16 H 4.262406 6.655572 5.376032 4.816024 1.087380 17 H 3.328005 6.655560 4.816219 5.375695 2.181240 18 H 3.264480 5.811777 3.858974 5.157169 3.444642 19 H 4.670039 5.588700 4.263097 4.846211 3.706878 20 H 5.330158 5.588482 4.846008 4.263118 3.226937 21 H 5.020833 5.811721 5.157344 3.859017 2.128245 22 H 4.205256 3.891497 3.407592 2.511776 3.202773 23 H 3.330535 3.891731 2.511749 3.407861 3.685414 11 12 13 14 15 11 C 0.000000 12 C 1.341514 0.000000 13 C 2.502310 1.499196 0.000000 14 C 2.918316 2.574929 1.542679 0.000000 15 C 2.439762 2.840950 2.574930 1.499196 0.000000 16 H 2.181240 3.388744 4.003692 3.500885 2.129487 17 H 1.087380 2.129487 3.500886 4.003691 3.388744 18 H 2.128245 1.089072 2.190559 3.541300 3.929883 19 H 3.226879 2.131789 1.109739 2.178105 3.318582 20 H 3.706972 3.318665 2.178102 1.109738 2.131796 21 H 3.444642 3.929883 3.541301 2.190560 1.089072 22 H 3.685313 3.311338 2.178960 1.113508 2.122515 23 H 3.202837 2.122526 1.113508 2.178957 3.311423 16 17 18 19 20 16 H 0.000000 17 H 2.445969 0.000000 18 H 4.301566 2.495570 0.000000 19 H 4.767446 4.142405 2.501700 0.000000 20 H 4.142454 4.767560 4.205494 2.276957 0.000000 21 H 2.495569 4.301566 5.018709 4.205400 2.501658 22 H 4.117783 4.745291 4.203453 2.884975 1.773457 23 H 4.745411 4.117839 2.501414 1.773458 2.884883 21 22 23 21 H 0.000000 22 H 2.501455 0.000000 23 H 4.203547 2.273939 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7654712 0.8322617 0.8008555 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9860185779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575798339679E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.45D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000569928 0.000000050 -0.000114481 2 6 -0.000348465 -0.000001211 0.000091717 3 6 -0.000348483 0.000000963 0.000091572 4 1 -0.000053861 0.000000012 -0.000007632 5 1 -0.000023357 0.000000916 0.000015188 6 1 -0.000023358 -0.000000945 0.000015160 7 1 -0.000045742 0.000000001 -0.000016359 8 8 -0.000689993 -0.000001819 -0.000092361 9 8 -0.000689931 0.000001771 -0.000091988 10 6 0.000608486 -0.000003760 0.000138421 11 6 0.000608523 0.000003964 0.000138502 12 6 0.000439537 -0.000005157 0.000029301 13 6 0.000224013 0.000003103 -0.000107208 14 6 0.000223976 -0.000003152 -0.000107320 15 6 0.000439479 0.000005249 0.000029127 16 1 0.000061782 0.000001058 0.000022270 17 1 0.000061786 -0.000001034 0.000022283 18 1 0.000037670 -0.000000650 0.000003413 19 1 0.000001555 -0.000000858 -0.000006458 20 1 0.000001549 0.000000838 -0.000006472 21 1 0.000037661 0.000000657 0.000003388 22 1 0.000023550 0.000001610 -0.000025039 23 1 0.000023553 -0.000001605 -0.000025023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689993 RMS 0.000204227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004187333 at pt 17 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.53418 # 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 -2.550872 -0.000430 0.380679 2 6 0 -1.082299 -0.672025 -1.243899 3 6 0 -1.082522 0.672426 -1.243578 4 1 0 -2.274690 -0.000641 1.442404 5 1 0 -0.584030 -1.448851 -1.781840 6 1 0 -0.584517 1.449675 -1.781153 7 1 0 -3.626287 -0.000553 0.159510 8 8 0 -1.950164 1.166002 -0.253523 9 8 0 -1.949783 -1.166360 -0.254086 10 6 0 2.230853 -0.730681 -0.627188 11 6 0 2.230680 0.731076 -0.627134 12 6 0 1.635721 1.420574 0.357876 13 6 0 0.916855 0.771306 1.502099 14 6 0 0.916951 -0.771378 1.501987 15 6 0 1.636027 -1.420393 0.357752 16 1 0 2.743336 -1.222686 -1.450427 17 1 0 2.743018 1.223264 -1.450354 18 1 0 1.634521 2.509448 0.378516 19 1 0 1.356866 1.138425 2.452438 20 1 0 1.356887 -1.138579 2.452328 21 1 0 1.635081 -2.509268 0.378309 22 1 0 -0.134881 -1.136782 1.493195 23 1 0 -0.135025 1.136575 1.493494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290633 0.000000 3 C 2.290633 1.344451 0.000000 4 H 1.097058 3.014760 3.014761 0.000000 5 H 3.262343 1.068229 2.244558 3.918086 0.000000 6 H 3.262342 2.244557 1.068228 3.918089 2.898526 7 H 1.097922 2.981997 2.981996 1.863500 3.888668 8 O 1.457267 2.261057 1.405927 2.083876 3.322580 9 O 1.457267 1.405925 2.261056 2.083878 2.068602 10 C 4.941048 3.370572 3.650630 5.011595 3.126109 11 C 4.941055 3.650332 3.370571 5.011661 3.742729 12 C 4.421237 3.785801 3.242410 4.299694 4.211803 13 C 3.725358 3.690573 3.397945 3.284117 4.238633 14 C 3.725250 3.398053 3.690608 3.283924 3.673613 15 C 4.421192 3.242629 3.786114 4.299520 3.083394 16 H 5.733716 3.870577 4.274509 5.919666 3.351470 17 H 5.733705 4.274084 3.870521 5.919745 4.280108 18 H 4.880267 4.487216 3.658983 4.765955 5.025658 19 H 4.567231 4.784367 4.452899 3.937745 5.328245 20 H 4.567022 4.453022 4.784368 3.937410 4.668149 21 H 4.880213 3.659396 4.487657 4.765692 3.273405 22 H 2.892403 2.933477 3.414847 2.423257 3.320388 23 H 2.892655 3.414921 2.933386 2.423641 4.196886 6 7 8 9 10 6 H 0.000000 7 H 3.888663 0.000000 8 O 2.068603 2.083468 0.000000 9 O 3.322578 2.083467 2.332363 0.000000 10 C 3.743247 5.954668 4.606293 4.219804 0.000000 11 C 3.126256 5.954675 4.219976 4.606050 1.461757 12 C 3.083139 5.454143 3.646530 4.463470 2.439761 13 C 3.673425 4.799839 3.384936 3.880252 2.918290 14 C 4.238690 4.799732 3.880155 3.384962 2.502275 15 C 4.212246 5.454099 4.463615 3.646493 1.341502 16 H 4.280829 6.682635 5.400681 4.843529 1.087396 17 H 3.351593 6.682622 4.843722 5.400346 2.181241 18 H 3.272830 5.833024 3.879985 5.172909 3.444632 19 H 4.667884 5.602375 4.273106 4.855022 3.706954 20 H 5.328271 5.602155 4.854823 4.273116 3.227014 21 H 5.026244 5.832968 5.173085 3.880023 2.128225 22 H 4.196818 3.906360 3.413076 2.519471 3.202755 23 H 3.320149 3.906595 2.519457 3.413341 3.685284 11 12 13 14 15 11 C 0.000000 12 C 1.341502 0.000000 13 C 2.502276 1.499188 0.000000 14 C 2.918288 2.574932 1.542684 0.000000 15 C 2.439760 2.840967 2.574933 1.499187 0.000000 16 H 2.181241 3.388745 4.003678 3.500872 2.129491 17 H 1.087396 2.129491 3.500873 4.003677 3.388745 18 H 2.128225 1.089070 2.190575 3.541315 3.929896 19 H 3.226956 2.131797 1.109744 2.178126 3.318613 20 H 3.707049 3.318696 2.178124 1.109743 2.131804 21 H 3.444632 3.929896 3.541316 2.190576 1.089070 22 H 3.685182 3.311201 2.178767 1.113529 2.122682 23 H 3.202819 2.122693 1.113529 2.178764 3.311286 16 17 18 19 20 16 H 0.000000 17 H 2.445949 0.000000 18 H 4.301549 2.495556 0.000000 19 H 4.767546 4.142511 2.501589 0.000000 20 H 4.142561 4.767661 4.205458 2.277004 0.000000 21 H 2.495555 4.301549 5.018716 4.205364 2.501547 22 H 4.117817 4.745165 4.203365 2.884792 1.773503 23 H 4.745286 4.117874 2.501849 1.773504 2.884699 21 22 23 21 H 0.000000 22 H 2.501891 0.000000 23 H 4.203461 2.273356 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691204 0.8252652 0.7936401 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5690547647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000318 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.576998980490E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000532555 0.000000053 -0.000110444 2 6 -0.000295484 -0.000001183 0.000114468 3 6 -0.000295500 0.000000946 0.000114327 4 1 -0.000053321 0.000000013 -0.000007583 5 1 -0.000019000 0.000001200 0.000017705 6 1 -0.000019000 -0.000001228 0.000017676 7 1 -0.000041203 0.000000003 -0.000018242 8 8 -0.000617674 -0.000002702 -0.000065323 9 8 -0.000617631 0.000002669 -0.000064961 10 6 0.000566450 -0.000005091 0.000127798 11 6 0.000566453 0.000005285 0.000127858 12 6 0.000393035 -0.000007176 0.000011300 13 6 0.000176991 0.000003716 -0.000126351 14 6 0.000176939 -0.000003779 -0.000126474 15 6 0.000393016 0.000007259 0.000011149 16 1 0.000057970 0.000001323 0.000022463 17 1 0.000057969 -0.000001300 0.000022472 18 1 0.000033381 -0.000000827 0.000001806 19 1 -0.000002750 -0.000001096 -0.000009104 20 1 -0.000002765 0.000001074 -0.000009120 21 1 0.000033380 0.000000834 0.000001785 22 1 0.000020649 0.000001663 -0.000026614 23 1 0.000020649 -0.000001656 -0.000026592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617674 RMS 0.000185144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005680356 at pt 17 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.79183 # 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 -2.564642 -0.000429 0.377893 2 6 0 -1.089458 -0.672026 -1.240745 3 6 0 -1.089681 0.672421 -1.240428 4 1 0 -2.291557 -0.000637 1.440421 5 1 0 -0.588774 -1.448838 -1.776506 6 1 0 -0.589261 1.449652 -1.775827 7 1 0 -3.639373 -0.000552 0.153469 8 8 0 -1.961982 1.166000 -0.254503 9 8 0 -1.961600 -1.166359 -0.255060 10 6 0 2.245564 -0.730678 -0.624087 11 6 0 2.245390 0.731079 -0.624031 12 6 0 1.645618 1.420583 0.358039 13 6 0 0.920989 0.771307 1.498607 14 6 0 0.921083 -0.771382 1.498491 15 6 0 1.645924 -1.420399 0.357912 16 1 0 2.762149 -1.222673 -1.444784 17 1 0 2.761830 1.223259 -1.444709 18 1 0 1.644601 2.509452 0.378818 19 1 0 1.356183 1.138437 2.451164 20 1 0 1.356198 -1.138598 2.451051 21 1 0 1.645162 -2.509270 0.378605 22 1 0 -0.130813 -1.136514 1.484502 23 1 0 -0.130955 1.136308 1.484810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290677 0.000000 3 C 2.290677 1.344447 0.000000 4 H 1.097060 3.014043 3.014044 0.000000 5 H 3.262420 1.068252 2.244555 3.917318 0.000000 6 H 3.262419 2.244555 1.068251 3.917321 2.898490 7 H 1.097913 2.982747 2.982745 1.863559 3.889537 8 O 1.457285 2.261042 1.405907 2.083850 3.322585 9 O 1.457286 1.405906 2.261041 2.083851 2.068634 10 C 4.967425 3.392061 3.670480 5.037918 3.142816 11 C 4.967430 3.670184 3.392062 5.037982 3.756690 12 C 4.443643 3.796810 3.255258 4.323513 4.216914 13 C 3.741818 3.691769 3.399248 3.304503 4.234949 14 C 3.741710 3.399348 3.691804 3.304312 3.669363 15 C 4.443600 3.255470 3.797120 4.323345 3.090376 16 H 5.761140 3.896116 4.297643 5.946236 3.374888 17 H 5.761127 4.297222 3.896060 5.946311 4.298457 18 H 4.900738 4.496650 3.670550 4.787576 5.030054 19 H 4.579120 4.784259 4.452783 3.952860 5.324476 20 H 4.578908 4.452896 4.784258 3.952524 4.663840 21 H 4.900687 3.670955 4.497087 4.787322 3.280166 22 H 2.904961 2.926042 3.408360 2.441511 3.307786 23 H 2.905214 3.408438 2.925965 2.441888 4.186737 6 7 8 9 10 6 H 0.000000 7 H 3.889532 0.000000 8 O 2.068634 2.083489 0.000000 9 O 3.322583 2.083488 2.332359 0.000000 10 C 3.757204 5.980816 4.630056 4.245730 0.000000 11 C 3.142965 5.980821 4.245902 4.629814 1.461758 12 C 3.090132 5.476550 3.668078 4.481092 2.439760 13 C 3.669186 4.816852 3.397161 3.890915 2.918268 14 C 4.235008 4.816744 3.890823 3.397177 2.502247 15 C 4.217356 5.476507 4.481239 3.668038 1.341493 16 H 4.299170 6.710252 5.425858 4.871593 1.087411 17 H 3.375012 6.710237 4.871782 5.425525 2.181243 18 H 3.279605 5.854168 3.900436 5.188263 3.444622 19 H 4.663590 5.615361 4.281544 4.862450 3.706988 20 H 5.324504 5.615136 4.862254 4.281540 3.227048 21 H 5.030635 5.854115 5.188441 3.900471 2.128207 22 H 4.186666 3.920720 3.417439 2.525618 3.202814 23 H 3.307565 3.920958 2.525619 3.417702 3.685231 11 12 13 14 15 11 C 0.000000 12 C 1.341493 0.000000 13 C 2.502249 1.499180 0.000000 14 C 2.918266 2.574935 1.542689 0.000000 15 C 2.439760 2.840982 2.574935 1.499180 0.000000 16 H 2.181244 3.388748 4.003670 3.500865 2.129499 17 H 1.087411 2.129499 3.500866 4.003669 3.388748 18 H 2.128207 1.089068 2.190591 3.541330 3.929907 19 H 3.226989 2.131795 1.109749 2.178142 3.318629 20 H 3.707085 3.318714 2.178140 1.109748 2.131803 21 H 3.444622 3.929907 3.541330 2.190592 1.089068 22 H 3.685126 3.311098 2.178593 1.113555 2.122874 23 H 3.202880 2.122884 1.113554 2.178590 3.311186 16 17 18 19 20 16 H 0.000000 17 H 2.445932 0.000000 18 H 4.301534 2.495545 0.000000 19 H 4.767598 4.142568 2.501497 0.000000 20 H 4.142619 4.767715 4.205424 2.277035 0.000000 21 H 2.495544 4.301534 5.018723 4.205327 2.501454 22 H 4.117932 4.745122 4.203297 2.884614 1.773534 23 H 4.745247 4.117991 2.502267 1.773535 2.884518 21 22 23 21 H 0.000000 22 H 2.502310 0.000000 23 H 4.203395 2.272822 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7733358 0.8185669 0.7866133 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1760278282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000292 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578095386268E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495883 0.000000059 -0.000105530 2 6 -0.000251408 -0.000001150 0.000131126 3 6 -0.000251421 0.000000923 0.000130987 4 1 -0.000052152 0.000000012 -0.000007993 5 1 -0.000015554 0.000001490 0.000019583 6 1 -0.000015552 -0.000001516 0.000019554 7 1 -0.000036561 0.000000004 -0.000019210 8 8 -0.000554063 -0.000003643 -0.000043804 9 8 -0.000554027 0.000003624 -0.000043448 10 6 0.000527061 -0.000006493 0.000119270 11 6 0.000527037 0.000006679 0.000119316 12 6 0.000352446 -0.000009281 -0.000003149 13 6 0.000137839 0.000004362 -0.000140856 14 6 0.000137771 -0.000004439 -0.000140991 15 6 0.000352465 0.000009356 -0.000003270 16 1 0.000054163 0.000001608 0.000022783 17 1 0.000054159 -0.000001584 0.000022787 18 1 0.000029668 -0.000001021 0.000000541 19 1 -0.000006308 -0.000001338 -0.000011477 20 1 -0.000006334 0.000001315 -0.000011498 21 1 0.000029673 0.000001027 0.000000525 22 1 0.000018493 0.000001735 -0.000027639 23 1 0.000018489 -0.000001727 -0.000027608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554063 RMS 0.000168671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007513638 at pt 17 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.04950 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578614 -0.000427 0.375026 2 6 0 -1.096069 -0.672027 -1.236935 3 6 0 -1.096292 0.672416 -1.236622 4 1 0 -2.309352 -0.000632 1.438531 5 1 0 -0.592770 -1.448823 -1.770312 6 1 0 -0.593258 1.449628 -1.769642 7 1 0 -3.652496 -0.000550 0.146614 8 8 0 -1.973569 1.165996 -0.255145 9 8 0 -1.973187 -1.166356 -0.255694 10 6 0 2.260522 -0.730676 -0.620985 11 6 0 2.260347 0.731082 -0.620928 12 6 0 1.655282 1.420590 0.357878 13 6 0 0.924447 0.771308 1.494466 14 6 0 0.924539 -0.771385 1.494346 15 6 0 1.655590 -1.420404 0.357747 16 1 0 2.781575 -1.222661 -1.438879 17 1 0 2.781252 1.223255 -1.438803 18 1 0 1.654384 2.509456 0.378764 19 1 0 1.354454 1.138439 2.449384 20 1 0 1.354460 -1.138610 2.449265 21 1 0 1.654948 -2.509272 0.378546 22 1 0 -0.127384 -1.136271 1.474784 23 1 0 -0.127524 1.136067 1.475104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290721 0.000000 3 C 2.290721 1.344443 0.000000 4 H 1.097062 3.013461 3.013462 0.000000 5 H 3.262500 1.068276 2.244552 3.916707 0.000000 6 H 3.262499 2.244552 1.068275 3.916709 2.898451 7 H 1.097905 2.983355 2.983354 1.863622 3.890247 8 O 1.457305 2.261028 1.405892 2.083821 3.322592 9 O 1.457305 1.405891 2.261027 2.083823 2.068673 10 C 4.994250 3.413142 3.689970 5.065405 3.158792 11 C 4.994254 3.689676 3.413143 5.065465 3.770060 12 C 4.466034 3.806889 3.267010 4.348105 4.220955 13 C 3.757679 3.691376 3.398825 3.325128 4.229623 14 C 3.757570 3.398915 3.691410 3.324940 3.663215 15 C 4.465995 3.267217 3.807199 4.347944 3.095895 16 H 5.789277 3.921747 4.320888 5.974143 3.398117 17 H 5.789260 4.320470 3.921690 5.974212 4.316703 18 H 4.921157 4.505253 3.681087 4.809870 5.033508 19 H 4.590098 4.782446 4.450839 3.967718 5.318970 20 H 4.589879 4.450939 4.782443 3.967379 4.657550 21 H 4.921113 3.681486 4.505688 4.809628 3.285480 22 H 2.916870 2.916726 3.400272 2.460076 3.293163 23 H 2.917127 3.400359 2.916666 2.460447 4.175026 6 7 8 9 10 6 H 0.000000 7 H 3.890243 0.000000 8 O 2.068673 2.083515 0.000000 9 O 3.322591 2.083515 2.332352 0.000000 10 C 3.770571 6.007169 4.653895 4.271714 0.000000 11 C 3.158942 6.007173 4.271884 4.653652 1.461759 12 C 3.095661 5.498799 3.689062 4.498282 2.439761 13 C 3.663052 4.833310 3.408140 3.900498 2.918251 14 C 4.229684 4.833200 3.900410 3.408145 2.502226 15 C 4.221396 5.498758 4.498433 3.689020 1.341486 16 H 4.317410 6.738294 5.451450 4.900087 1.087426 17 H 3.398238 6.738276 4.900271 5.451117 2.181246 18 H 3.284932 5.875117 3.920302 5.203210 3.444613 19 H 4.657317 5.627575 4.288470 4.868543 3.706982 20 H 5.319000 5.627343 4.868349 4.288450 3.227041 21 H 5.034087 5.875069 5.203393 3.920337 2.128189 22 H 4.174950 3.934502 3.420743 2.530305 3.202944 23 H 3.292963 3.934745 2.530324 3.421006 3.685252 11 12 13 14 15 11 C 0.000000 12 C 1.341486 0.000000 13 C 2.502227 1.499173 0.000000 14 C 2.918249 2.574937 1.542693 0.000000 15 C 2.439761 2.840994 2.574937 1.499173 0.000000 16 H 2.181246 3.388752 4.003667 3.500863 2.129509 17 H 1.087426 2.129510 3.500864 4.003666 3.388752 18 H 2.128189 1.089067 2.190606 3.541343 3.929916 19 H 3.226979 2.131784 1.109756 2.178153 3.318630 20 H 3.707084 3.318719 2.178150 1.109755 2.131792 21 H 3.444613 3.929916 3.541344 2.190607 1.089067 22 H 3.685143 3.311030 2.178439 1.113583 2.123087 23 H 3.203013 2.123098 1.113583 2.178435 3.311121 16 17 18 19 20 16 H 0.000000 17 H 2.445916 0.000000 18 H 4.301521 2.495535 0.000000 19 H 4.767604 4.142577 2.501422 0.000000 20 H 4.142630 4.767727 4.205391 2.277049 0.000000 21 H 2.495535 4.301521 5.018728 4.205289 2.501376 22 H 4.118123 4.745157 4.203246 2.884440 1.773551 23 H 4.745287 4.118184 2.502669 1.773551 2.884340 21 22 23 21 H 0.000000 22 H 2.502714 0.000000 23 H 4.203349 2.272338 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7780807 0.8121650 0.7797860 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8066294557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000267 0.000000 -0.000095 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.579101254892E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.85D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000460051 0.000000063 -0.000099977 2 6 -0.000215271 -0.000001112 0.000142086 3 6 -0.000215283 0.000000898 0.000141950 4 1 -0.000050456 0.000000012 -0.000008669 5 1 -0.000012909 0.000001762 0.000020827 6 1 -0.000012907 -0.000001788 0.000020798 7 1 -0.000031982 0.000000004 -0.000019447 8 8 -0.000497976 -0.000004564 -0.000027006 9 8 -0.000497946 0.000004557 -0.000026655 10 6 0.000489953 -0.000007917 0.000112498 11 6 0.000489895 0.000008094 0.000112522 12 6 0.000316971 -0.000011395 -0.000014448 13 6 0.000105903 0.000004999 -0.000150965 14 6 0.000105814 -0.000005094 -0.000151117 15 6 0.000317016 0.000011460 -0.000014546 16 1 0.000050364 0.000001897 0.000023164 17 1 0.000050356 -0.000001873 0.000023163 18 1 0.000026437 -0.000001217 -0.000000437 19 1 -0.000009125 -0.000001574 -0.000013546 20 1 -0.000009162 0.000001549 -0.000013575 21 1 0.000026448 0.000001223 -0.000000448 22 1 0.000016961 0.000001809 -0.000028105 23 1 0.000016951 -0.000001795 -0.000028068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497976 RMS 0.000154301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009628369 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.30717 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.592692 -0.000425 0.372111 2 6 0 -1.102194 -0.672028 -1.232561 3 6 0 -1.102417 0.672410 -1.232252 4 1 0 -2.327852 -0.000627 1.436728 5 1 0 -0.596124 -1.448807 -1.763386 6 1 0 -0.596613 1.449602 -1.762725 7 1 0 -3.665583 -0.000548 0.139111 8 8 0 -1.984915 1.165991 -0.255483 9 8 0 -1.984531 -1.166351 -0.256024 10 6 0 2.275671 -0.730674 -0.617868 11 6 0 2.275493 0.731086 -0.617811 12 6 0 1.664709 1.420596 0.357428 13 6 0 0.927283 0.771309 1.489739 14 6 0 0.927372 -0.771388 1.489615 15 6 0 1.665019 -1.420408 0.357294 16 1 0 2.801512 -1.222649 -1.432717 17 1 0 2.801184 1.223253 -1.432641 18 1 0 1.663868 2.509459 0.378391 19 1 0 1.351776 1.138432 2.447133 20 1 0 1.351768 -1.138614 2.447010 21 1 0 1.664438 -2.509274 0.378169 22 1 0 -0.124535 -1.136052 1.464153 23 1 0 -0.124671 1.135850 1.464490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290766 0.000000 3 C 2.290766 1.344438 0.000000 4 H 1.097064 3.012992 3.012993 0.000000 5 H 3.262582 1.068301 2.244549 3.916227 0.000000 6 H 3.262581 2.244549 1.068301 3.916230 2.898410 7 H 1.097899 2.983845 2.983844 1.863688 3.890825 8 O 1.457325 2.261016 1.405881 2.083791 3.322602 9 O 1.457325 1.405880 2.261015 2.083792 2.068718 10 C 5.021383 3.433840 3.709123 5.093796 3.174135 11 C 5.021383 3.708830 3.433841 5.093852 3.782918 12 C 4.488317 3.816136 3.277782 4.373250 4.224061 13 C 3.772916 3.689569 3.396867 3.345833 4.222856 14 C 3.772804 3.396947 3.689601 3.345647 3.655400 15 C 4.488282 3.277984 3.816445 4.373097 3.100139 16 H 5.817962 3.947426 4.344204 6.003119 3.421173 17 H 5.817940 4.343786 3.947365 6.003181 4.334859 18 H 4.941444 4.513106 3.690699 4.832644 5.036134 19 H 4.600167 4.779108 4.447259 3.982215 5.311929 20 H 4.599940 4.447344 4.779101 3.981870 4.649509 21 H 4.941408 3.691094 4.513542 4.832415 3.289527 22 H 2.928140 2.905753 3.390780 2.478820 3.276769 23 H 2.928403 3.390879 2.905715 2.479185 4.161959 6 7 8 9 10 6 H 0.000000 7 H 3.890821 0.000000 8 O 2.068718 2.083546 0.000000 9 O 3.322600 2.083545 2.332342 0.000000 10 C 3.783426 6.033622 4.677740 4.297682 0.000000 11 C 3.174286 6.033623 4.297849 4.677496 1.461760 12 C 3.099914 5.520808 3.709480 4.515039 2.439762 13 C 3.655252 4.849162 3.417963 3.909076 2.918238 14 C 4.222918 4.849050 3.908992 3.417957 2.502209 15 C 4.224502 5.520772 4.515194 3.709437 1.341481 16 H 4.335561 6.766645 5.477351 4.928893 1.087441 17 H 3.421289 6.766622 4.929070 5.477016 2.181249 18 H 3.288989 5.895798 3.939584 5.217747 3.444604 19 H 4.649295 5.638983 4.293995 4.873400 3.706935 20 H 5.311960 5.638741 4.873205 4.293955 3.226994 21 H 5.036713 5.895759 5.217937 3.939622 2.128171 22 H 4.161875 3.947673 3.423093 2.533675 3.203144 23 H 3.276596 3.947922 2.533717 3.423358 3.685345 11 12 13 14 15 11 C 0.000000 12 C 1.341481 0.000000 13 C 2.502210 1.499167 0.000000 14 C 2.918236 2.574938 1.542697 0.000000 15 C 2.439762 2.841004 2.574939 1.499167 0.000000 16 H 2.181250 3.388758 4.003668 3.500866 2.129522 17 H 1.087441 2.129522 3.500867 4.003666 3.388758 18 H 2.128171 1.089065 2.190621 3.541356 3.929924 19 H 3.226928 2.131763 1.109764 2.178158 3.318616 20 H 3.707044 3.318711 2.178155 1.109762 2.131771 21 H 3.444604 3.929924 3.541357 2.190622 1.089066 22 H 3.685229 3.310995 2.178303 1.113614 2.123323 23 H 3.203217 2.123334 1.113614 2.178299 3.311092 16 17 18 19 20 16 H 0.000000 17 H 2.445902 0.000000 18 H 4.301509 2.495526 0.000000 19 H 4.767565 4.142539 2.501362 0.000000 20 H 4.142596 4.767695 4.205357 2.277046 0.000000 21 H 2.495526 4.301509 5.018733 4.205249 2.501314 22 H 4.118387 4.745268 4.203215 2.884271 1.773552 23 H 4.745406 4.118451 2.503055 1.773552 2.884165 21 22 23 21 H 0.000000 22 H 2.503103 0.000000 23 H 4.203324 2.271903 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833063 0.8060439 0.7731578 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4595011173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000245 0.000000 -0.000119 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580027123171E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425130 0.000000066 -0.000093945 2 6 -0.000186101 -0.000001070 0.000147764 3 6 -0.000186111 0.000000869 0.000147631 4 1 -0.000048305 0.000000012 -0.000009430 5 1 -0.000010948 0.000001996 0.000021450 6 1 -0.000010946 -0.000002020 0.000021421 7 1 -0.000027612 0.000000005 -0.000019102 8 8 -0.000448357 -0.000005386 -0.000014253 9 8 -0.000448330 0.000005392 -0.000013904 10 6 0.000454705 -0.000009307 0.000107094 11 6 0.000454623 0.000009474 0.000107105 12 6 0.000285883 -0.000013435 -0.000022949 13 6 0.000080521 0.000005590 -0.000156911 14 6 0.000080411 -0.000005706 -0.000157083 15 6 0.000285966 0.000013493 -0.000023013 16 1 0.000046570 0.000002178 0.000023534 17 1 0.000046558 -0.000002153 0.000023524 18 1 0.000023613 -0.000001408 -0.000001167 19 1 -0.000011216 -0.000001793 -0.000015274 20 1 -0.000011266 0.000001767 -0.000015312 21 1 0.000023630 0.000001414 -0.000001174 22 1 0.000015930 0.000001870 -0.000028027 23 1 0.000015911 -0.000001851 -0.000027980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454705 RMS 0.000141566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011957568 at pt 34 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.56487 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.606800 -0.000423 0.369177 2 6 0 -1.107918 -0.672029 -1.227730 3 6 0 -1.108142 0.672405 -1.227426 4 1 0 -2.346847 -0.000622 1.435000 5 1 0 -0.598968 -1.448791 -1.755873 6 1 0 -0.599457 1.449575 -1.755222 7 1 0 -3.678575 -0.000546 0.131125 8 8 0 -1.996024 1.165986 -0.255562 9 8 0 -1.995640 -1.166345 -0.256094 10 6 0 2.290963 -0.730672 -0.614718 11 6 0 2.290782 0.731090 -0.614661 12 6 0 1.673910 1.420601 0.356732 13 6 0 0.929574 0.771309 1.484503 14 6 0 0.929658 -0.771392 1.484372 15 6 0 1.674224 -1.420412 0.356596 16 1 0 2.821867 -1.222639 -1.426302 17 1 0 2.821530 1.223251 -1.426228 18 1 0 1.673068 2.509462 0.377741 19 1 0 1.348276 1.138414 2.444460 20 1 0 1.348249 -1.138611 2.444332 21 1 0 1.673646 -2.509275 0.377517 22 1 0 -0.122184 -1.135858 1.452744 23 1 0 -0.122314 1.135660 1.453102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290811 0.000000 3 C 2.290811 1.344433 0.000000 4 H 1.097067 3.012618 3.012619 0.000000 5 H 3.262667 1.068327 2.244545 3.915858 0.000000 6 H 3.262666 2.244545 1.068327 3.915860 2.898365 7 H 1.097894 2.984235 2.984234 1.863758 3.891292 8 O 1.457345 2.261005 1.405873 2.083759 3.322613 9 O 1.457345 1.405872 2.261004 2.083760 2.068769 10 C 5.048702 3.454216 3.727995 5.122851 3.188986 11 C 5.048698 3.727701 3.454216 5.122901 3.795379 12 C 4.510426 3.824681 3.287730 4.398753 4.226403 13 C 3.787540 3.686571 3.393615 3.366491 4.214892 14 C 3.787425 3.393683 3.686601 3.366305 3.646197 15 C 4.510398 3.287929 3.824992 4.398610 3.103343 16 H 5.847049 3.973136 4.367574 6.032908 3.444107 17 H 5.847019 4.367156 3.973069 6.032961 4.352963 18 H 4.961538 4.520321 3.699522 4.855722 5.038077 19 H 4.609378 4.774471 4.442285 3.996291 5.303601 20 H 4.609138 4.442353 4.774457 3.995936 4.639999 21 H 4.961515 3.699917 4.520760 4.855510 3.292530 22 H 2.938817 2.893398 3.380124 2.497639 3.258906 23 H 2.939089 3.380239 2.893388 2.498001 4.147783 6 7 8 9 10 6 H 0.000000 7 H 3.891288 0.000000 8 O 2.068769 2.083579 0.000000 9 O 3.322611 2.083578 2.332331 0.000000 10 C 3.795887 6.060095 4.701549 4.323584 0.000000 11 C 3.189135 6.060092 4.323747 4.701302 1.461762 12 C 3.103126 5.542532 3.729363 4.531384 2.439763 13 C 3.646066 4.864404 3.426765 3.916766 2.918228 14 C 4.214956 4.864288 3.916685 3.426744 2.502196 15 C 4.226846 5.542501 4.531546 3.729321 1.341477 16 H 4.353662 6.795207 5.503475 4.957915 1.087455 17 H 3.444215 6.795175 4.958081 5.503137 2.181254 18 H 3.292000 5.916168 3.958312 5.231894 3.444596 19 H 4.639808 5.649600 4.298281 4.877158 3.706847 20 H 5.303633 5.649344 4.876962 4.298217 3.226905 21 H 5.038657 5.916139 5.232094 3.958356 2.128154 22 H 4.147686 3.960244 3.424627 2.535920 3.203412 23 H 3.258766 3.960502 2.535989 3.424898 3.685510 11 12 13 14 15 11 C 0.000000 12 C 1.341477 0.000000 13 C 2.502198 1.499161 0.000000 14 C 2.918227 2.574940 1.542701 0.000000 15 C 2.439763 2.841013 2.574940 1.499161 0.000000 16 H 2.181254 3.388765 4.003672 3.500871 2.129536 17 H 1.087455 2.129537 3.500872 4.003670 3.388765 18 H 2.128154 1.089064 2.190635 3.541369 3.929931 19 H 3.226833 2.131731 1.109773 2.178157 3.318585 20 H 3.706965 3.318688 2.178154 1.109771 2.131739 21 H 3.444596 3.929931 3.541369 2.190636 1.089064 22 H 3.685385 3.310994 2.178185 1.113646 2.123580 23 H 3.203491 2.123592 1.113645 2.178180 3.311099 16 17 18 19 20 16 H 0.000000 17 H 2.445890 0.000000 18 H 4.301498 2.495518 0.000000 19 H 4.767478 4.142452 2.501318 0.000000 20 H 4.142514 4.767619 4.205323 2.277024 0.000000 21 H 2.495518 4.301498 5.018737 4.205206 2.501266 22 H 4.118722 4.745454 4.203204 2.884106 1.773536 23 H 4.745603 4.118791 2.503424 1.773537 2.883990 21 22 23 21 H 0.000000 22 H 2.503476 0.000000 23 H 4.203321 2.271518 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7889541 0.8001764 0.7667183 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1323146032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000226 0.000000 -0.000139 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.580880727534E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.18D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391134 0.000000070 -0.000087525 2 6 -0.000162931 -0.000001028 0.000148598 3 6 -0.000162944 0.000000843 0.000148464 4 1 -0.000045756 0.000000013 -0.000010125 5 1 -0.000009558 0.000002174 0.000021474 6 1 -0.000009555 -0.000002196 0.000021446 7 1 -0.000023569 0.000000004 -0.000018297 8 8 -0.000404259 -0.000006046 -0.000004961 9 8 -0.000404235 0.000006066 -0.000004618 10 6 0.000420919 -0.000010610 0.000102691 11 6 0.000420802 0.000010764 0.000102681 12 6 0.000258552 -0.000015327 -0.000028945 13 6 0.000061028 0.000006104 -0.000158931 14 6 0.000060891 -0.000006240 -0.000159121 15 6 0.000258668 0.000015376 -0.000028976 16 1 0.000042776 0.000002439 0.000023822 17 1 0.000042761 -0.000002411 0.000023804 18 1 0.000021135 -0.000001586 -0.000001687 19 1 -0.000012611 -0.000001985 -0.000016625 20 1 -0.000012674 0.000001959 -0.000016677 21 1 0.000021158 0.000001591 -0.000001688 22 1 0.000015284 0.000001908 -0.000027430 23 1 0.000015253 -0.000001883 -0.000027375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420919 RMS 0.000130058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014411580 at pt 25 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 10.82257 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620875 -0.000420 0.366249 2 6 0 -1.113343 -0.672030 -1.222558 3 6 0 -1.113567 0.672399 -1.222259 4 1 0 -2.366145 -0.000616 1.433335 5 1 0 -0.601454 -1.448772 -1.747934 6 1 0 -0.601943 1.449546 -1.747293 7 1 0 -3.691436 -0.000543 0.122814 8 8 0 -2.006917 1.165980 -0.255427 9 8 0 -2.006532 -1.166338 -0.255951 10 6 0 2.306363 -0.730671 -0.611516 11 6 0 2.306177 0.731094 -0.611459 12 6 0 1.682911 1.420605 0.355839 13 6 0 0.931415 0.771309 1.478841 14 6 0 0.931494 -0.771396 1.478703 15 6 0 1.683230 -1.420415 0.355702 16 1 0 2.842552 -1.222629 -1.419642 17 1 0 2.842205 1.223251 -1.419571 18 1 0 1.682008 2.509465 0.376860 19 1 0 1.344105 1.138384 2.441422 20 1 0 1.344055 -1.138598 2.441289 21 1 0 1.682599 -2.509277 0.376635 22 1 0 -0.120231 -1.135689 1.440703 23 1 0 -0.120354 1.135495 1.441090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290856 0.000000 3 C 2.290855 1.344429 0.000000 4 H 1.097069 3.012321 3.012322 0.000000 5 H 3.262752 1.068353 2.244541 3.915580 0.000000 6 H 3.262751 2.244540 1.068353 3.915581 2.898319 7 H 1.097889 2.984541 2.984540 1.863829 3.891665 8 O 1.457365 2.260995 1.405866 2.083725 3.322625 9 O 1.457366 1.405866 2.260994 2.083727 2.068823 10 C 5.076117 3.474363 3.746670 5.152352 3.203516 11 C 5.076108 3.746374 3.474360 5.152396 3.807586 12 C 4.532327 3.832687 3.297043 4.424446 4.228180 13 C 3.801604 3.682638 3.389348 3.387011 4.206010 14 C 3.801484 3.389402 3.682664 3.386825 3.635925 15 C 4.532308 3.297242 3.833002 4.424315 3.105779 16 H 5.876414 3.998889 4.391011 6.063277 3.467001 17 H 5.876373 4.390588 3.998812 6.063319 4.371077 18 H 4.981409 4.527033 3.707726 4.878954 5.039502 19 H 4.617823 4.768795 4.436198 4.009928 5.294268 20 H 4.617566 4.436245 4.768774 4.009559 4.629341 21 H 4.981401 3.708124 4.527479 4.878762 3.294747 22 H 2.948985 2.879968 3.368571 2.516461 3.239908 23 H 2.949269 3.368708 2.879992 2.516821 4.132767 6 7 8 9 10 6 H 0.000000 7 H 3.891661 0.000000 8 O 2.068822 2.083614 0.000000 9 O 3.322623 2.083613 2.332319 0.000000 10 C 3.808094 6.086536 4.725301 4.349402 0.000000 11 C 3.203663 6.086527 4.349560 4.725050 1.461765 12 C 3.105569 5.563952 3.748775 4.547367 2.439765 13 C 3.635813 4.879069 3.434713 3.923711 2.918222 14 C 4.206075 4.878947 3.923633 3.434676 2.502187 15 C 4.228626 5.563929 4.547538 3.748735 1.341474 16 H 4.371776 6.823904 5.529756 4.987080 1.087469 17 H 3.467098 6.823861 4.987233 5.529412 2.181259 18 H 3.294220 5.936209 3.976544 5.245694 3.444588 19 H 4.629175 5.659485 4.301524 4.879993 3.706715 20 H 5.294301 5.659210 4.879793 4.301430 3.226772 21 H 5.040088 5.936196 5.245907 3.976598 2.128136 22 H 4.132652 3.972266 3.425511 2.537264 3.203748 23 H 3.239806 3.972538 2.537365 3.425792 3.685746 11 12 13 14 15 11 C 0.000000 12 C 1.341474 0.000000 13 C 2.502188 1.499155 0.000000 14 C 2.918220 2.574940 1.542704 0.000000 15 C 2.439765 2.841020 2.574941 1.499155 0.000000 16 H 2.181259 3.388773 4.003678 3.500879 2.129552 17 H 1.087469 2.129552 3.500880 4.003676 3.388773 18 H 2.128136 1.089063 2.190648 3.541381 3.929937 19 H 3.226693 2.131688 1.109783 2.178149 3.318537 20 H 3.706845 3.318651 2.178146 1.109782 2.131698 21 H 3.444588 3.929937 3.541381 2.190649 1.089063 22 H 3.685608 3.311026 2.178085 1.113678 2.123857 23 H 3.203834 2.123870 1.113677 2.178080 3.311142 16 17 18 19 20 16 H 0.000000 17 H 2.445880 0.000000 18 H 4.301489 2.495509 0.000000 19 H 4.767341 4.142315 2.501291 0.000000 20 H 4.142383 4.767497 4.205288 2.276983 0.000000 21 H 2.495509 4.301489 5.018742 4.205158 2.501233 22 H 4.119128 4.745713 4.203210 2.883943 1.773503 23 H 4.745877 4.119204 2.503775 1.773504 2.883816 21 22 23 21 H 0.000000 22 H 2.503833 0.000000 23 H 4.203340 2.271184 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7949587 0.7945249 0.7604479 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8219308839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000209 0.000000 -0.000155 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581667463716E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000358038 0.000000069 -0.000080784 2 6 -0.000144831 -0.000000984 0.000145065 3 6 -0.000144839 0.000000817 0.000144941 4 1 -0.000042854 0.000000014 -0.000010636 5 1 -0.000008627 0.000002285 0.000020938 6 1 -0.000008625 -0.000002304 0.000020910 7 1 -0.000019937 0.000000004 -0.000017129 8 8 -0.000364849 -0.000006501 0.000001374 9 8 -0.000364825 0.000006536 0.000001714 10 6 0.000388215 -0.000011790 0.000098925 11 6 0.000388065 0.000011935 0.000098895 12 6 0.000234404 -0.000017010 -0.000032716 13 6 0.000046738 0.000006516 -0.000157286 14 6 0.000046584 -0.000006677 -0.000157497 15 6 0.000234546 0.000017050 -0.000032708 16 1 0.000038980 0.000002667 0.000023971 17 1 0.000038963 -0.000002638 0.000023942 18 1 0.000018952 -0.000001744 -0.000002023 19 1 -0.000013357 -0.000002141 -0.000017580 20 1 -0.000013433 0.000002117 -0.000017646 21 1 0.000018981 0.000001749 -0.000002017 22 1 0.000014916 0.000001916 -0.000026357 23 1 0.000014871 -0.000001887 -0.000026297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388215 RMS 0.000119436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016987080 at pt 144 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.08029 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.634873 -0.000417 0.363348 2 6 0 -1.118585 -0.672031 -1.217166 3 6 0 -1.118809 0.672394 -1.216871 4 1 0 -2.385576 -0.000610 1.431719 5 1 0 -0.603744 -1.448753 -1.739733 6 1 0 -0.604234 1.449517 -1.739103 7 1 0 -3.704145 -0.000540 0.114333 8 8 0 -2.017628 1.165974 -0.255130 9 8 0 -2.017242 -1.166332 -0.255644 10 6 0 2.321850 -0.730669 -0.608240 11 6 0 2.321657 0.731099 -0.608185 12 6 0 1.691749 1.420608 0.354798 13 6 0 0.932914 0.771308 1.472845 14 6 0 0.932987 -0.771400 1.472698 15 6 0 1.692076 -1.420417 0.354661 16 1 0 2.863496 -1.222620 -1.412741 17 1 0 2.863133 1.223253 -1.412677 18 1 0 1.690727 2.509468 0.375796 19 1 0 1.339429 1.138343 2.438079 20 1 0 1.339349 -1.138577 2.437941 21 1 0 1.691336 -2.509278 0.375573 22 1 0 -0.118565 -1.135545 1.428186 23 1 0 -0.118681 1.135356 1.428606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290899 0.000000 3 C 2.290899 1.344425 0.000000 4 H 1.097071 3.012086 3.012086 0.000000 5 H 3.262838 1.068380 2.244536 3.915374 0.000000 6 H 3.262837 2.244536 1.068379 3.915375 2.898270 7 H 1.097885 2.984779 2.984779 1.863902 3.891962 8 O 1.457386 2.260985 1.405860 2.083690 3.322637 9 O 1.457387 1.405860 2.260984 2.083691 2.068879 10 C 5.103563 3.494398 3.765256 5.182111 3.217921 11 C 5.103546 3.764956 3.494389 5.182147 3.819702 12 C 4.554014 3.840337 3.305935 4.450191 4.229608 13 C 3.815187 3.678047 3.384365 3.407334 4.196504 14 C 3.815062 3.384403 3.678069 3.407148 3.624922 15 C 4.554005 3.306136 3.840657 4.450073 3.107744 16 H 5.905957 4.024719 4.414544 6.094015 3.489958 17 H 5.905903 4.414113 4.024630 6.094044 4.389284 18 H 5.001049 4.533397 3.715498 4.902215 5.040593 19 H 4.625620 4.762363 4.429301 4.023138 5.284231 20 H 4.625342 4.429324 4.762333 4.022750 4.617876 21 H 5.001062 3.715905 4.533854 4.902048 3.296456 22 H 2.958749 2.865793 3.356406 2.535237 3.220125 23 H 2.959049 3.356569 2.865857 2.535594 4.117192 6 7 8 9 10 6 H 0.000000 7 H 3.891958 0.000000 8 O 2.068878 2.083650 0.000000 9 O 3.322635 2.083649 2.332306 0.000000 10 C 3.820213 6.112921 4.749001 4.375139 0.000000 11 C 3.218065 6.112906 4.375290 4.748744 1.461768 12 C 3.107539 5.585084 3.767802 4.563059 2.439768 13 C 3.624832 4.893222 3.442000 3.930082 2.918217 14 C 4.196569 4.893094 3.930005 3.441945 2.502180 15 C 4.230060 5.585070 4.563242 3.767767 1.341471 16 H 4.389986 6.852688 5.556152 5.016337 1.087482 17 H 3.490040 6.852632 5.016475 5.555798 2.181265 18 H 3.295928 5.955934 3.994364 5.259206 3.444580 19 H 4.617739 5.668729 4.303949 4.882101 3.706538 20 H 5.284264 5.668431 4.881894 4.303821 3.226595 21 H 5.041186 5.955940 5.259438 3.994432 2.128118 22 H 4.117055 3.983820 3.425928 2.537952 3.204151 23 H 3.220068 3.984109 2.538091 3.426221 3.686052 11 12 13 14 15 11 C 0.000000 12 C 1.341471 0.000000 13 C 2.502181 1.499150 0.000000 14 C 2.918216 2.574941 1.542708 0.000000 15 C 2.439767 2.841025 2.574941 1.499149 0.000000 16 H 2.181265 3.388782 4.003686 3.500889 2.129567 17 H 1.087482 2.129567 3.500890 4.003684 3.388782 18 H 2.128118 1.089062 2.190661 3.541392 3.929942 19 H 3.226507 2.131634 1.109796 2.178135 3.318471 20 H 3.706683 3.318599 2.178132 1.109794 2.131645 21 H 3.444580 3.929942 3.541392 2.190662 1.089062 22 H 3.685899 3.311090 2.178002 1.113708 2.124154 23 H 3.204246 2.124168 1.113706 2.177996 3.311220 16 17 18 19 20 16 H 0.000000 17 H 2.445873 0.000000 18 H 4.301480 2.495500 0.000000 19 H 4.767153 4.142126 2.501281 0.000000 20 H 4.142202 4.767327 4.205251 2.276920 0.000000 21 H 2.495499 4.301480 5.018746 4.205106 2.501216 22 H 4.119604 4.746046 4.203235 2.883782 1.773451 23 H 4.746228 4.119688 2.504107 1.773452 2.883640 21 22 23 21 H 0.000000 22 H 2.504172 0.000000 23 H 4.203379 2.270901 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8012494 0.7890450 0.7543203 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5246029939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582390907517E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325815 0.000000072 -0.000073755 2 6 -0.000130893 -0.000000940 0.000137720 3 6 -0.000130905 0.000000795 0.000137600 4 1 -0.000039651 0.000000013 -0.000010885 5 1 -0.000008054 0.000002322 0.000019894 6 1 -0.000008051 -0.000002338 0.000019867 7 1 -0.000016761 0.000000005 -0.000015686 8 8 -0.000329367 -0.000006729 0.000005215 9 8 -0.000329343 0.000006776 0.000005544 10 6 0.000356290 -0.000012809 0.000095476 11 6 0.000356111 0.000012940 0.000095424 12 6 0.000212911 -0.000018434 -0.000034521 13 6 0.000036946 0.000006812 -0.000152306 14 6 0.000036779 -0.000006999 -0.000152534 15 6 0.000213086 0.000018465 -0.000034472 16 1 0.000035185 0.000002858 0.000023928 17 1 0.000035168 -0.000002825 0.000023890 18 1 0.000017020 -0.000001879 -0.000002200 19 1 -0.000013516 -0.000002258 -0.000018133 20 1 -0.000013605 0.000002235 -0.000018215 21 1 0.000017055 0.000001882 -0.000002186 22 1 0.000014736 0.000001897 -0.000024867 23 1 0.000014675 -0.000001862 -0.000024800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356290 RMS 0.000109435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019729010 at pt 191 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.33803 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648763 -0.000414 0.360496 2 6 0 -1.123764 -0.672032 -1.211674 3 6 0 -1.123990 0.672389 -1.211385 4 1 0 -2.404983 -0.000603 1.430142 5 1 0 -0.606009 -1.448733 -1.731438 6 1 0 -0.606500 1.449487 -1.730820 7 1 0 -3.716697 -0.000537 0.105826 8 8 0 -2.028201 1.165969 -0.254720 9 8 0 -2.027813 -1.166324 -0.255223 10 6 0 2.337408 -0.730668 -0.604871 11 6 0 2.337208 0.731103 -0.604818 12 6 0 1.700473 1.420611 0.353663 13 6 0 0.934187 0.771306 1.466606 14 6 0 0.934252 -0.771404 1.466450 15 6 0 1.700810 -1.420419 0.353526 16 1 0 2.884633 -1.222613 -1.405609 17 1 0 2.884250 1.223255 -1.405553 18 1 0 1.699276 2.509470 0.374602 19 1 0 1.334417 1.138289 2.434500 20 1 0 1.334301 -1.138546 2.434356 21 1 0 1.699907 -2.509281 0.374383 22 1 0 -0.117072 -1.135425 1.415343 23 1 0 -0.117179 1.135241 1.415803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290940 0.000000 3 C 2.290940 1.344421 0.000000 4 H 1.097073 3.011898 3.011897 0.000000 5 H 3.262922 1.068406 2.244532 3.915224 0.000000 6 H 3.262921 2.244531 1.068405 3.915225 2.898220 7 H 1.097880 2.984964 2.984963 1.863976 3.892196 8 O 1.457407 2.260976 1.405855 2.083653 3.322649 9 O 1.457407 1.405854 2.260975 2.083655 2.068935 10 C 5.130995 3.514451 3.783874 5.211962 3.232410 11 C 5.130969 3.783568 3.514435 5.211989 3.831903 12 C 4.575500 3.847824 3.314634 4.475871 4.230915 13 C 3.828389 3.673088 3.378981 3.427424 4.186678 14 C 3.828257 3.379002 3.673104 3.427235 3.613539 15 C 4.575505 3.314838 3.848153 4.475770 3.109548 16 H 5.935601 4.050679 4.438221 6.124935 3.513100 17 H 5.935531 4.437779 4.050573 6.124947 4.407678 18 H 5.020474 4.539580 3.723043 4.925401 5.041539 19 H 4.632910 4.755471 4.421912 4.035954 5.273801 20 H 4.632606 4.421906 4.755429 4.035543 4.605959 21 H 5.020512 3.723464 4.540053 4.925263 3.297953 22 H 2.968233 2.851206 3.343916 2.553933 3.199914 23 H 2.968552 3.344112 2.851318 2.554290 4.101342 6 7 8 9 10 6 H 0.000000 7 H 3.892193 0.000000 8 O 2.068935 2.083686 0.000000 9 O 3.322648 2.083685 2.332293 0.000000 10 C 3.832419 6.139249 4.772671 4.400819 0.000000 11 C 3.232548 6.139224 4.400963 4.772406 1.461772 12 C 3.109345 5.605962 3.786553 4.578547 2.439770 13 C 3.613473 4.906953 3.448836 3.936058 2.918214 14 C 4.186742 4.906818 3.935983 3.448761 2.502174 15 C 4.231376 5.605961 4.578743 3.786525 1.341469 16 H 4.408388 6.881530 5.582634 5.045660 1.087495 17 H 3.513163 6.881456 5.045778 5.582268 2.181271 18 H 3.297419 5.975378 4.011874 5.272508 3.444572 19 H 4.605855 5.677447 4.305795 4.883692 3.706315 20 H 5.273833 5.677121 4.883476 4.305627 3.226374 21 H 5.042146 5.975410 5.272762 4.011962 2.128100 22 H 4.101177 3.995010 3.426067 2.538243 3.204616 23 H 3.199910 3.995318 2.538424 3.426377 3.686426 11 12 13 14 15 11 C 0.000000 12 C 1.341469 0.000000 13 C 2.502176 1.499144 0.000000 14 C 2.918213 2.574940 1.542710 0.000000 15 C 2.439770 2.841030 2.574941 1.499143 0.000000 16 H 2.181272 3.388791 4.003695 3.500899 2.129582 17 H 1.087495 2.129582 3.500900 4.003693 3.388791 18 H 2.128100 1.089061 2.190673 3.541402 3.929946 19 H 3.226274 2.131569 1.109810 2.178115 3.318386 20 H 3.706480 3.318531 2.178111 1.109809 2.131581 21 H 3.444572 3.929946 3.541402 2.190674 1.089061 22 H 3.686254 3.311186 2.177934 1.113735 2.124470 23 H 3.204723 2.124484 1.113733 2.177928 3.311332 16 17 18 19 20 16 H 0.000000 17 H 2.445868 0.000000 18 H 4.301472 2.495489 0.000000 19 H 4.766913 4.141885 2.501288 0.000000 20 H 4.141972 4.767111 4.205213 2.276835 0.000000 21 H 2.495488 4.301472 5.018751 4.205048 2.501214 22 H 4.120146 4.746447 4.203275 2.883623 1.773382 23 H 4.746653 4.120239 2.504419 1.773382 2.883462 21 22 23 21 H 0.000000 22 H 2.504494 0.000000 23 H 4.203439 2.270666 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077512 0.7836878 0.7483056 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2361994321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583053358092E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294441 0.000000074 -0.000066476 2 6 -0.000120242 -0.000000892 0.000127172 3 6 -0.000120255 0.000000774 0.000127063 4 1 -0.000036199 0.000000013 -0.000010820 5 1 -0.000007740 0.000002284 0.000018410 6 1 -0.000007737 -0.000002298 0.000018385 7 1 -0.000014067 0.000000004 -0.000014044 8 8 -0.000297145 -0.000006721 0.000007012 9 8 -0.000297124 0.000006780 0.000007322 10 6 0.000324949 -0.000013641 0.000092050 11 6 0.000324732 0.000013756 0.000091981 12 6 0.000193604 -0.000019567 -0.000034635 13 6 0.000030893 0.000006991 -0.000144392 14 6 0.000030718 -0.000007204 -0.000144630 15 6 0.000193807 0.000019585 -0.000034535 16 1 0.000031404 0.000003005 0.000023665 17 1 0.000031387 -0.000002968 0.000023616 18 1 0.000015300 -0.000001984 -0.000002237 19 1 -0.000013169 -0.000002333 -0.000018297 20 1 -0.000013272 0.000002313 -0.000018398 21 1 0.000015340 0.000001988 -0.000002215 22 1 0.000014668 0.000001853 -0.000023035 23 1 0.000014587 -0.000001813 -0.000022963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324949 RMS 0.000099869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022504259 at pt 191 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 11.59576 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.662521 -0.000410 0.357714 2 6 0 -1.129007 -0.672033 -1.206205 3 6 0 -1.129233 0.672386 -1.205921 4 1 0 -2.424222 -0.000596 1.428596 5 1 0 -0.608419 -1.448713 -1.723219 6 1 0 -0.608911 1.449457 -1.722613 7 1 0 -3.729098 -0.000534 0.097437 8 8 0 -2.038684 1.165964 -0.254245 9 8 0 -2.038294 -1.166317 -0.254739 10 6 0 2.353032 -0.730667 -0.601389 11 6 0 2.352821 0.731108 -0.601341 12 6 0 1.709134 1.420613 0.352485 13 6 0 0.935350 0.771304 1.460218 14 6 0 0.935406 -0.771409 1.460050 15 6 0 1.709485 -1.420421 0.352351 16 1 0 2.905907 -1.222606 -1.398256 17 1 0 2.905499 1.223259 -1.398213 18 1 0 1.707711 2.509473 0.373328 19 1 0 1.329238 1.138224 2.430753 20 1 0 1.329078 -1.138506 2.430603 21 1 0 1.708371 -2.509283 0.373118 22 1 0 -0.115635 -1.135327 1.402320 23 1 0 -0.115731 1.135150 1.402828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290979 0.000000 3 C 2.290979 1.344419 0.000000 4 H 1.097075 3.011742 3.011741 0.000000 5 H 3.263005 1.068432 2.244527 3.915115 0.000000 6 H 3.263003 2.244526 1.068431 3.915115 2.898170 7 H 1.097876 2.985107 2.985107 1.864051 3.892383 8 O 1.457428 2.260967 1.405848 2.083616 3.322661 9 O 1.457428 1.405848 2.260966 2.083618 2.068991 10 C 5.158385 3.534662 3.802655 5.241756 3.247197 11 C 5.158348 3.802340 3.534637 5.241772 3.844369 12 C 4.596815 3.855351 3.323372 4.501387 4.232332 13 C 3.841319 3.668051 3.373512 3.447254 4.176837 14 C 3.841180 3.373513 3.668061 3.447063 3.602130 15 C 4.596836 3.323585 3.855693 4.501305 3.111506 16 H 5.965282 4.076830 4.462100 6.155866 3.536554 17 H 5.965190 4.461641 4.076702 6.155859 4.426363 18 H 5.039711 4.545753 3.730572 4.948425 5.042540 19 H 4.639840 4.748416 4.414349 4.048419 5.263292 20 H 4.639504 4.414312 4.748361 4.047978 4.593949 21 H 5.039780 3.731014 4.546248 4.948320 3.299539 22 H 2.977561 2.836542 3.331386 2.572525 3.179630 23 H 2.977901 3.331620 2.836707 2.572880 4.085494 6 7 8 9 10 6 H 0.000000 7 H 3.892380 0.000000 8 O 2.068991 2.083722 0.000000 9 O 3.322660 2.083722 2.332281 0.000000 10 C 3.844892 6.165530 4.796342 4.426478 0.000000 11 C 3.247327 6.165495 4.426611 4.796066 1.461776 12 C 3.111302 5.626640 3.805142 4.593925 2.439772 13 C 3.602089 4.920364 3.455433 3.941829 2.918212 14 C 4.176901 4.920219 3.941755 3.455336 2.502170 15 C 4.232805 5.626655 4.594140 3.805125 1.341467 16 H 4.427084 6.910416 5.609190 5.075030 1.087507 17 H 3.536592 6.910320 5.075125 5.608806 2.181279 18 H 3.298991 5.994592 4.029186 5.285684 3.444564 19 H 4.593880 5.685762 4.307306 4.884982 3.706048 20 H 5.263322 5.685402 4.884753 4.307091 3.226111 21 H 5.043165 5.994655 5.285967 4.029301 2.128081 22 H 4.085296 4.005945 3.426116 2.538390 3.205139 23 H 3.179685 4.006275 2.538619 3.426446 3.686863 11 12 13 14 15 11 C 0.000000 12 C 1.341467 0.000000 13 C 2.502171 1.499138 0.000000 14 C 2.918210 2.574940 1.542713 0.000000 15 C 2.439772 2.841035 2.574940 1.499138 0.000000 16 H 2.181279 3.388800 4.003704 3.500909 2.129596 17 H 1.087507 2.129596 3.500911 4.003702 3.388801 18 H 2.128081 1.089060 2.190685 3.541413 3.929951 19 H 3.225997 2.131493 1.109827 2.178087 3.318284 20 H 3.706236 3.318449 2.178083 1.109825 2.131506 21 H 3.444564 3.929951 3.541412 2.190685 1.089060 22 H 3.686667 3.311309 2.177881 1.113758 2.124800 23 H 3.205260 2.124816 1.113755 2.177873 3.311475 16 17 18 19 20 16 H 0.000000 17 H 2.445865 0.000000 18 H 4.301465 2.495476 0.000000 19 H 4.766625 4.141595 2.501312 0.000000 20 H 4.141694 4.766851 4.205175 2.276730 0.000000 21 H 2.495475 4.301465 5.018756 4.204986 2.501227 22 H 4.120748 4.746911 4.203330 2.883464 1.773294 23 H 4.747145 4.120853 2.504710 1.773295 2.883281 21 22 23 21 H 0.000000 22 H 2.504797 0.000000 23 H 4.203516 2.270478 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143859 0.7784039 0.7423723 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9524419066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583656366950E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263942 0.000000069 -0.000058999 2 6 -0.000112017 -0.000000833 0.000114113 3 6 -0.000112024 0.000000744 0.000114019 4 1 -0.000032565 0.000000011 -0.000010419 5 1 -0.000007590 0.000002170 0.000016571 6 1 -0.000007585 -0.000002180 0.000016550 7 1 -0.000011845 0.000000005 -0.000012269 8 8 -0.000267594 -0.000006479 0.000007225 9 8 -0.000267572 0.000006555 0.000007514 10 6 0.000294098 -0.000014245 0.000088423 11 6 0.000293853 0.000014347 0.000088330 12 6 0.000176043 -0.000020377 -0.000033339 13 6 0.000027770 0.000007052 -0.000134055 14 6 0.000027594 -0.000007296 -0.000134301 15 6 0.000176278 0.000020386 -0.000033183 16 1 0.000027662 0.000003105 0.000023164 17 1 0.000027645 -0.000003066 0.000023100 18 1 0.000013758 -0.000002058 -0.000002158 19 1 -0.000012419 -0.000002367 -0.000018105 20 1 -0.000012530 0.000002352 -0.000018225 21 1 0.000013802 0.000002060 -0.000002128 22 1 0.000014642 0.000001792 -0.000020951 23 1 0.000014540 -0.000001748 -0.000020876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294098 RMS 0.000090628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025311824 at pt 191 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 11.85350 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676128 -0.000406 0.355026 2 6 0 -1.134433 -0.672034 -1.200879 3 6 0 -1.134659 0.672383 -1.200600 4 1 0 -2.443156 -0.000588 1.427081 5 1 0 -0.611143 -1.448692 -1.715243 6 1 0 -0.611635 1.449429 -1.714647 7 1 0 -3.741358 -0.000530 0.089309 8 8 0 -2.049125 1.165960 -0.253753 9 8 0 -2.048734 -1.166310 -0.254237 10 6 0 2.368716 -0.730667 -0.597778 11 6 0 2.368491 0.731113 -0.597735 12 6 0 1.717789 1.420615 0.351316 13 6 0 0.936514 0.771301 1.453768 14 6 0 0.936560 -0.771414 1.453588 15 6 0 1.718156 -1.420424 0.351187 16 1 0 2.927266 -1.222601 -1.390696 17 1 0 2.926828 1.223264 -1.390669 18 1 0 1.716091 2.509476 0.372029 19 1 0 1.324048 1.138147 2.426907 20 1 0 1.323838 -1.138458 2.426752 21 1 0 1.716788 -2.509286 0.371832 22 1 0 -0.114144 -1.135251 1.389255 23 1 0 -0.114230 1.135080 1.389817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291015 0.000000 3 C 2.291014 1.344417 0.000000 4 H 1.097077 3.011606 3.011605 0.000000 5 H 3.263083 1.068457 2.244523 3.915032 0.000000 6 H 3.263082 2.244522 1.068456 3.915032 2.898121 7 H 1.097870 2.985223 2.985223 1.864125 3.892535 8 O 1.457448 2.260958 1.405840 2.083579 3.322672 9 O 1.457449 1.405840 2.260957 2.083580 2.069045 10 C 5.185709 3.555169 3.821725 5.271355 3.262491 11 C 5.185659 3.821398 3.555131 5.271358 3.857278 12 C 4.617989 3.863115 3.332380 4.526649 4.234089 13 C 3.854082 3.663221 3.368265 3.466799 4.167282 14 C 3.853934 3.368246 3.663224 3.466606 3.591041 15 C 4.618030 3.332606 3.863475 4.526589 3.113931 16 H 5.994943 4.103238 4.486239 6.186649 3.560447 17 H 5.994827 4.485758 4.103082 6.186620 4.445440 18 H 5.058793 4.552091 3.738294 4.971206 5.043789 19 H 4.646547 4.741489 4.406925 4.060566 5.253009 20 H 4.646175 4.406853 4.741417 4.060091 4.582196 21 H 5.058901 3.738767 4.552616 4.971142 3.301515 22 H 2.986849 2.822118 3.319087 2.590982 3.159613 23 H 2.987213 3.319365 2.822344 2.591337 4.069913 6 7 8 9 10 6 H 0.000000 7 H 3.892532 0.000000 8 O 2.069044 2.083757 0.000000 9 O 3.322671 2.083757 2.332270 0.000000 10 C 3.857811 6.191785 4.820049 4.452154 0.000000 11 C 3.262609 6.191735 4.452275 4.819760 1.461780 12 C 3.113720 5.647175 3.823689 4.609291 2.439775 13 C 3.591027 4.933554 3.461997 3.947572 2.918210 14 C 4.167345 4.933400 3.947499 3.461877 2.502165 15 C 4.234578 5.647210 4.609527 3.823686 1.341464 16 H 4.446179 6.939339 5.635808 5.104438 1.087518 17 H 3.560454 6.939216 5.104505 5.635403 2.181287 18 H 3.300943 6.013635 4.046416 5.298822 3.444556 19 H 4.582165 5.693794 4.308713 4.886176 3.705741 20 H 5.253037 5.693394 4.885932 4.308448 3.225809 21 H 5.044440 6.013737 5.299141 4.046566 2.128060 22 H 4.069677 4.016732 3.426252 2.538635 3.205710 23 H 3.159734 4.017087 2.538916 3.426604 3.687352 11 12 13 14 15 11 C 0.000000 12 C 1.341464 0.000000 13 C 2.502167 1.499132 0.000000 14 C 2.918209 2.574939 1.542715 0.000000 15 C 2.439775 2.841039 2.574939 1.499131 0.000000 16 H 2.181287 3.388810 4.003712 3.500919 2.129609 17 H 1.087518 2.129609 3.500920 4.003711 3.388810 18 H 2.128061 1.089059 2.190696 3.541422 3.929955 19 H 3.225678 2.131407 1.109846 2.178054 3.318165 20 H 3.705957 3.318355 2.178049 1.109844 2.131423 21 H 3.444556 3.929955 3.541422 2.190697 1.089059 22 H 3.687129 3.311456 2.177840 1.113775 2.125143 23 H 3.205847 2.125160 1.113772 2.177831 3.311645 16 17 18 19 20 16 H 0.000000 17 H 2.445865 0.000000 18 H 4.301458 2.495461 0.000000 19 H 4.766291 4.141260 2.501352 0.000000 20 H 4.141373 4.766551 4.205136 2.276605 0.000000 21 H 2.495461 4.301458 5.018762 4.204920 2.501255 22 H 4.121399 4.747429 4.203396 2.883307 1.773190 23 H 4.747695 4.121518 2.504981 1.773192 2.883097 21 22 23 21 H 0.000000 22 H 2.505081 0.000000 23 H 4.203609 2.270332 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8210730 0.7731466 0.7364915 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6691681510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584201214647E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234391 0.000000069 -0.000051371 2 6 -0.000105393 -0.000000781 0.000099357 3 6 -0.000105399 0.000000726 0.000099279 4 1 -0.000028822 0.000000011 -0.000009687 5 1 -0.000007518 0.000001994 0.000014472 6 1 -0.000007515 -0.000002001 0.000014452 7 1 -0.000010082 0.000000004 -0.000010447 8 8 -0.000240166 -0.000006021 0.000006309 9 8 -0.000240145 0.000006112 0.000006558 10 6 0.000263785 -0.000014633 0.000084418 11 6 0.000263509 0.000014716 0.000084310 12 6 0.000159824 -0.000020866 -0.000030944 13 6 0.000026715 0.000007019 -0.000121921 14 6 0.000026549 -0.000007287 -0.000122168 15 6 0.000160088 0.000020859 -0.000030723 16 1 0.000023996 0.000003158 0.000022420 17 1 0.000023983 -0.000003113 0.000022342 18 1 0.000012360 -0.000002106 -0.000001990 19 1 -0.000011375 -0.000002364 -0.000017612 20 1 -0.000011496 0.000002352 -0.000017750 21 1 0.000012409 0.000002105 -0.000001949 22 1 0.000014603 0.000001720 -0.000018716 23 1 0.000014480 -0.000001674 -0.000018640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263785 RMS 0.000081664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028174423 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 12.11125 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.689563 -0.000402 0.352460 2 6 0 -1.140156 -0.672035 -1.195811 3 6 0 -1.140382 0.672382 -1.195536 4 1 0 -2.461647 -0.000581 1.425603 5 1 0 -0.614334 -1.448671 -1.707671 6 1 0 -0.614827 1.449402 -1.707085 7 1 0 -3.753486 -0.000526 0.081583 8 8 0 -2.059566 1.165958 -0.253285 9 8 0 -2.059173 -1.166303 -0.253759 10 6 0 2.384455 -0.730667 -0.594024 11 6 0 2.384213 0.731118 -0.593990 12 6 0 1.726486 1.420616 0.350205 13 6 0 0.937779 0.771297 1.447340 14 6 0 0.937814 -0.771419 1.447147 15 6 0 1.726876 -1.420427 0.350084 16 1 0 2.948663 -1.222597 -1.382944 17 1 0 2.948187 1.223270 -1.382938 18 1 0 1.724473 2.509478 0.370755 19 1 0 1.318985 1.138061 2.423030 20 1 0 1.318718 -1.138402 2.422870 21 1 0 1.725217 -2.509290 0.370578 22 1 0 -0.112503 -1.135193 1.376263 23 1 0 -0.112579 1.135028 1.376888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291047 0.000000 3 C 2.291046 1.344417 0.000000 4 H 1.097078 3.011478 3.011476 0.000000 5 H 3.263157 1.068481 2.244521 3.914963 0.000000 6 H 3.263156 2.244520 1.068481 3.914962 2.898073 7 H 1.097865 2.985323 2.985322 1.864199 3.892663 8 O 1.457469 2.260949 1.405829 2.083541 3.322682 9 O 1.457470 1.405829 2.260948 2.083543 2.069095 10 C 5.212943 3.576096 3.841203 5.300624 3.278487 11 C 5.212877 3.840859 3.576042 5.300612 3.870794 12 C 4.639049 3.871303 3.341871 4.551564 4.236402 13 C 3.866767 3.658861 3.363529 3.486023 4.158294 14 C 3.866610 3.363489 3.658857 3.485827 3.580602 15 C 4.639117 3.342117 3.871687 4.551530 3.117117 16 H 6.024531 4.129961 4.510693 6.217130 3.584900 17 H 6.024384 4.510183 4.129770 6.217075 4.465006 18 H 5.077750 4.558756 3.746410 4.993666 5.045475 19 H 4.653150 4.734958 4.399928 4.072412 5.243243 20 H 4.652736 4.399819 4.734868 4.071896 4.571031 21 H 5.077906 3.746924 4.559321 4.993649 3.304169 22 H 2.996191 2.808229 3.307267 2.609263 3.140184 23 H 2.996581 3.307593 2.808520 2.609617 4.054844 6 7 8 9 10 6 H 0.000000 7 H 3.892660 0.000000 8 O 2.069094 2.083791 0.000000 9 O 3.322681 2.083791 2.332261 0.000000 10 C 3.871343 6.218028 4.843822 4.477878 0.000000 11 C 3.278590 6.217962 4.477983 4.843516 1.461785 12 C 3.116892 5.667618 3.842296 4.624731 2.439777 13 C 3.580616 4.946612 3.468711 3.953448 2.918208 14 C 4.158356 4.946447 3.953376 3.468566 2.502161 15 C 4.236913 5.667678 4.624995 3.842313 1.341461 16 H 4.465770 6.968292 5.662480 5.133873 1.087529 17 H 3.584868 6.968136 5.133906 5.662046 2.181296 18 H 3.303560 6.032560 4.063671 5.312002 3.444548 19 H 4.571041 5.701641 4.310225 4.887458 3.705399 20 H 5.243268 5.701196 4.887195 4.309903 3.225476 21 H 5.046160 6.032711 5.312366 4.063867 2.128040 22 H 4.054565 4.027459 3.426627 2.539186 3.206317 23 H 3.140378 4.027841 2.539523 3.427005 3.687884 11 12 13 14 15 11 C 0.000000 12 C 1.341461 0.000000 13 C 2.502162 1.499126 0.000000 14 C 2.918206 2.574937 1.542717 0.000000 15 C 2.439777 2.841043 2.574937 1.499125 0.000000 16 H 2.181296 3.388819 4.003720 3.500926 2.129621 17 H 1.087529 2.129621 3.500928 4.003719 3.388820 18 H 2.128040 1.089058 2.190706 3.541432 3.929960 19 H 3.225326 2.131313 1.109867 2.178016 3.318032 20 H 3.705649 3.318251 2.178010 1.109865 2.131331 21 H 3.444548 3.929959 3.541430 2.190707 1.089058 22 H 3.687629 3.311621 2.177808 1.113787 2.125492 23 H 3.206473 2.125510 1.113784 2.177798 3.311838 16 17 18 19 20 16 H 0.000000 17 H 2.445867 0.000000 18 H 4.301451 2.495445 0.000000 19 H 4.765920 4.140888 2.501407 0.000000 20 H 4.141018 4.766219 4.205097 2.276463 0.000000 21 H 2.495444 4.301452 5.018768 4.204849 2.501295 22 H 4.122087 4.747985 4.203469 2.883151 1.773073 23 H 4.748291 4.122222 2.505229 1.773075 2.882911 21 22 23 21 H 0.000000 22 H 2.505346 0.000000 23 H 4.203714 2.270221 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8277323 0.7678755 0.7306388 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3826245760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584689297643E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205918 0.000000064 -0.000043697 2 6 -0.000099583 -0.000000725 0.000083734 3 6 -0.000099589 0.000000709 0.000083670 4 1 -0.000025060 0.000000010 -0.000008654 5 1 -0.000007444 0.000001761 0.000012221 6 1 -0.000007441 -0.000001764 0.000012208 7 1 -0.000008731 0.000000004 -0.000008642 8 8 -0.000214424 -0.000005380 0.000004751 9 8 -0.000214409 0.000005483 0.000004952 10 6 0.000234174 -0.000014786 0.000079951 11 6 0.000233858 0.000014851 0.000079819 12 6 0.000144599 -0.000021040 -0.000027795 13 6 0.000026857 0.000006900 -0.000108704 14 6 0.000026707 -0.000007198 -0.000108946 15 6 0.000144886 0.000021016 -0.000027503 16 1 0.000020455 0.000003167 0.000021458 17 1 0.000020444 -0.000003115 0.000021366 18 1 0.000011075 -0.000002121 -0.000001756 19 1 -0.000010166 -0.000002329 -0.000016886 20 1 -0.000010292 0.000002323 -0.000017045 21 1 0.000011128 0.000002120 -0.000001703 22 1 0.000014511 0.000001649 -0.000016436 23 1 0.000014363 -0.000001600 -0.000016363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234174 RMS 0.000072984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031145256 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 12.36898 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.702794 -0.000397 0.350050 2 6 0 -1.146272 -0.672036 -1.191106 3 6 0 -1.146498 0.672383 -1.190835 4 1 0 -2.479556 -0.000573 1.424177 5 1 0 -0.618133 -1.448650 -1.700657 6 1 0 -0.618626 1.449378 -1.700079 7 1 0 -3.765484 -0.000522 0.074398 8 8 0 -2.070036 1.165957 -0.252871 9 8 0 -2.069642 -1.166297 -0.253338 10 6 0 2.400240 -0.730668 -0.590118 11 6 0 2.399977 0.731122 -0.590096 12 6 0 1.735267 1.420617 0.349194 13 6 0 0.939222 0.771292 1.441004 14 6 0 0.939247 -0.771426 1.440797 15 6 0 1.735685 -1.420431 0.349085 16 1 0 2.970053 -1.222594 -1.375016 17 1 0 2.969532 1.223277 -1.375037 18 1 0 1.732909 2.509480 0.369554 19 1 0 1.314153 1.137966 2.419181 20 1 0 1.313822 -1.138342 2.419017 21 1 0 1.733711 -2.509295 0.369406 22 1 0 -0.110637 -1.135151 1.363439 23 1 0 -0.110703 1.134990 1.364134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291074 0.000000 3 C 2.291073 1.344419 0.000000 4 H 1.097080 3.011348 3.011346 0.000000 5 H 3.263226 1.068504 2.244519 3.914896 0.000000 6 H 3.263224 2.244518 1.068504 3.914895 2.898028 7 H 1.097859 2.985416 2.985415 1.864273 3.892778 8 O 1.457490 2.260939 1.405815 2.083504 3.322691 9 O 1.457491 1.405815 2.260938 2.083506 2.069139 10 C 5.240053 3.597550 3.861187 5.329431 3.295355 11 C 5.239968 3.860822 3.597474 5.329401 3.885066 12 C 4.660007 3.880075 3.352032 4.576036 4.239466 13 C 3.879428 3.655199 3.359552 3.504868 4.150124 14 C 3.879262 3.359491 3.655189 3.504669 3.571106 15 C 4.660106 3.352306 3.880490 4.576033 3.121329 16 H 6.053991 4.157050 4.535510 6.247164 3.610016 17 H 6.053807 4.534962 4.156816 6.247077 4.485148 18 H 5.096599 4.565894 3.755094 5.015721 5.047768 19 H 4.659725 4.729056 4.393608 4.083936 5.234251 20 H 4.659264 4.393460 4.728946 4.083374 4.560752 21 H 5.096814 3.755664 4.566512 5.015760 3.307763 22 H 3.005644 2.795123 3.296135 2.627305 3.121621 23 H 3.006062 3.296513 2.795487 2.627656 4.040498 6 7 8 9 10 6 H 0.000000 7 H 3.892775 0.000000 8 O 2.069138 2.083824 0.000000 9 O 3.322689 2.083824 2.332254 0.000000 10 C 3.885635 6.244265 4.867678 4.503669 0.000000 11 C 3.295438 6.244178 4.503756 4.867350 1.461791 12 C 3.121083 5.688006 3.861045 4.640312 2.439779 13 C 3.571147 4.959593 3.475717 3.959584 2.918204 14 C 4.150185 4.959418 3.959514 3.475547 2.502155 15 C 4.240006 5.688098 4.640610 3.861089 1.341457 16 H 4.485946 6.997265 5.689190 5.163318 1.087539 17 H 3.609937 6.997070 5.163312 5.688721 2.181305 18 H 3.307101 6.051409 4.081037 5.325291 3.444541 19 H 4.560802 5.709367 4.312005 4.888973 3.705032 20 H 5.234272 5.708872 4.888689 4.311623 3.225120 21 H 5.048499 6.051621 5.325711 4.081292 2.128018 22 H 4.040171 4.038182 3.427360 2.540204 3.206945 23 H 3.121895 4.038593 2.540601 3.427766 3.688444 11 12 13 14 15 11 C 0.000000 12 C 1.341457 0.000000 13 C 2.502156 1.499119 0.000000 14 C 2.918203 2.574936 1.542718 0.000000 15 C 2.439780 2.841047 2.574935 1.499118 0.000000 16 H 2.181306 3.388829 4.003726 3.500932 2.129630 17 H 1.087539 2.129631 3.500933 4.003725 3.388829 18 H 2.128018 1.089056 2.190716 3.541440 3.929964 19 H 3.224947 2.131214 1.109890 2.177974 3.317888 20 H 3.705320 3.318140 2.177967 1.109887 2.131235 21 H 3.444541 3.929964 3.541439 2.190717 1.089056 22 H 3.688151 3.311797 2.177784 1.113794 2.125842 23 H 3.207123 2.125862 1.113789 2.177773 3.312046 16 17 18 19 20 16 H 0.000000 17 H 2.445871 0.000000 18 H 4.301444 2.495426 0.000000 19 H 4.765520 4.140489 2.501475 0.000000 20 H 4.140638 4.765865 4.205061 2.276309 0.000000 21 H 2.495425 4.301445 5.018775 4.204774 2.501345 22 H 4.122794 4.748566 4.203546 2.882998 1.772946 23 H 4.748916 4.122948 2.505457 1.772949 2.882723 21 22 23 21 H 0.000000 22 H 2.505593 0.000000 23 H 4.203827 2.270141 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8342881 0.7625605 0.7247977 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0897848092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585122385088E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178693 0.000000060 -0.000036104 2 6 -0.000093915 -0.000000662 0.000068090 3 6 -0.000093914 0.000000687 0.000068056 4 1 -0.000021372 0.000000008 -0.000007384 5 1 -0.000007297 0.000001486 0.000009939 6 1 -0.000007294 -0.000001484 0.000009931 7 1 -0.000007724 0.000000004 -0.000006920 8 8 -0.000190023 -0.000004596 0.000003007 9 8 -0.000190008 0.000004712 0.000003152 10 6 0.000205504 -0.000014728 0.000075014 11 6 0.000205160 0.000014778 0.000074871 12 6 0.000130066 -0.000020937 -0.000024260 13 6 0.000027376 0.000006730 -0.000095168 14 6 0.000027250 -0.000007056 -0.000095397 15 6 0.000130377 0.000020894 -0.000023885 16 1 0.000017083 0.000003138 0.000020324 17 1 0.000017077 -0.000003081 0.000020215 18 1 0.000009875 -0.000002111 -0.000001486 19 1 -0.000008914 -0.000002272 -0.000016018 20 1 -0.000009046 0.000002274 -0.000016197 21 1 0.000009931 0.000002107 -0.000001421 22 1 0.000014336 0.000001586 -0.000014215 23 1 0.000014163 -0.000001536 -0.000014143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205504 RMS 0.000064624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034326677 at pt 286 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.62671 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.715782 -0.000393 0.347835 2 6 0 -1.152855 -0.672036 -1.186858 3 6 0 -1.153082 0.672386 -1.186589 4 1 0 -2.496748 -0.000567 1.422829 5 1 0 -0.622651 -1.448628 -1.694337 6 1 0 -0.623144 1.449358 -1.693764 7 1 0 -3.777344 -0.000517 0.067892 8 8 0 -2.080548 1.165958 -0.252534 9 8 0 -2.080153 -1.166291 -0.252995 10 6 0 2.416061 -0.730670 -0.586053 11 6 0 2.415772 0.731126 -0.586046 12 6 0 1.744159 1.420617 0.348317 13 6 0 0.940891 0.771286 1.434810 14 6 0 0.940906 -0.771433 1.434589 15 6 0 1.744613 -1.420435 0.348226 16 1 0 2.991402 -1.222593 -1.366923 17 1 0 2.990826 1.223284 -1.366979 18 1 0 1.741435 2.509481 0.368466 19 1 0 1.309614 1.137867 2.415407 20 1 0 1.309209 -1.138279 2.415241 21 1 0 1.742309 -2.509301 0.368357 22 1 0 -0.108502 -1.135120 1.350839 23 1 0 -0.108559 1.134963 1.351613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291097 0.000000 3 C 2.291096 1.344422 0.000000 4 H 1.097082 3.011210 3.011207 0.000000 5 H 3.263289 1.068526 2.244520 3.914824 0.000000 6 H 3.263287 2.244518 1.068526 3.914822 2.897987 7 H 1.097853 2.985511 2.985510 1.864344 3.892886 8 O 1.457511 2.260928 1.405797 2.083469 3.322698 9 O 1.457512 1.405798 2.260927 2.083471 2.069177 10 C 5.266998 3.619609 3.881751 5.357644 3.313235 11 C 5.266888 3.881358 3.619506 5.357594 3.900212 12 C 4.680849 3.889557 3.363004 4.599960 4.243442 13 C 3.892077 3.652410 3.356522 3.523247 4.142976 14 C 3.891902 3.356441 3.652393 3.523044 3.562792 15 C 4.680988 3.363317 3.890012 4.599993 3.126787 16 H 6.083265 4.184543 4.560725 6.276612 3.635886 17 H 6.083038 4.560129 4.184256 6.276489 4.505940 18 H 5.115337 4.573619 3.764484 5.037283 5.050811 19 H 4.666294 4.723962 4.388157 4.095074 5.226242 20 H 4.665781 4.387967 4.723830 4.094457 4.551597 21 H 5.115625 3.765131 4.574306 5.037386 3.312517 22 H 3.015217 2.782989 3.285844 2.645017 3.104148 23 H 3.015662 3.286280 2.783429 2.645364 4.027040 6 7 8 9 10 6 H 0.000000 7 H 3.892884 0.000000 8 O 2.069175 2.083855 0.000000 9 O 3.322696 2.083855 2.332248 0.000000 10 C 3.900809 6.270489 4.891618 4.529529 0.000000 11 C 3.313293 6.270377 4.529592 4.891263 1.461796 12 C 3.126507 5.708350 3.879982 4.656074 2.439782 13 C 3.562859 4.972513 3.483101 3.966056 2.918200 14 C 4.143037 4.972328 3.965986 3.482908 2.502147 15 C 4.244020 5.708481 4.656414 3.880062 1.341453 16 H 4.506783 7.026242 5.715917 5.192752 1.087549 17 H 3.635749 7.025999 5.192697 5.715404 2.181315 18 H 3.311779 6.070202 4.098566 5.338730 3.444533 19 H 4.551688 5.716982 4.314151 4.890811 3.704649 20 H 5.226258 5.716430 4.890499 4.313704 3.224753 21 H 5.051603 6.070489 5.339219 4.098898 2.127996 22 H 4.026661 4.048911 3.428517 2.541783 3.207577 23 H 3.104507 4.049351 2.542242 3.428953 3.689017 11 12 13 14 15 11 C 0.000000 12 C 1.341453 0.000000 13 C 2.502149 1.499112 0.000000 14 C 2.918198 2.574934 1.542719 0.000000 15 C 2.439782 2.841052 2.574932 1.499111 0.000000 16 H 2.181315 3.388838 4.003730 3.500935 2.129638 17 H 1.087549 2.129638 3.500937 4.003730 3.388839 18 H 2.127997 1.089054 2.190726 3.541449 3.929970 19 H 3.224554 2.131112 1.109913 2.177929 3.317736 20 H 3.704980 3.318027 2.177921 1.109910 2.131136 21 H 3.444533 3.929969 3.541447 2.190727 1.089054 22 H 3.688680 3.311978 2.177766 1.113795 2.126187 23 H 3.207780 2.126209 1.113790 2.177752 3.312264 16 17 18 19 20 16 H 0.000000 17 H 2.445877 0.000000 18 H 4.301438 2.495406 0.000000 19 H 4.765103 4.140075 2.501552 0.000000 20 H 4.140246 4.765501 4.205027 2.276145 0.000000 21 H 2.495405 4.301439 5.018782 4.204697 2.501402 22 H 4.123504 4.749151 4.203622 2.882851 1.772813 23 H 4.749554 4.123679 2.505664 1.772817 2.882533 21 22 23 21 H 0.000000 22 H 2.505822 0.000000 23 H 4.203946 2.270084 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406746 0.7571846 0.7189612 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7886452438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_IRC.chk" B after Tr= 0.000199 0.000000 -0.000168 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.585502727170E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152915 0.000000055 -0.000028741 2 6 -0.000087859 -0.000000593 0.000053218 3 6 -0.000087864 0.000000662 0.000053200 4 1 -0.000017848 0.000000006 -0.000005966 5 1 -0.000007034 0.000001188 0.000007733 6 1 -0.000007030 -0.000001184 0.000007733 7 1 -0.000006972 0.000000003 -0.000005339 8 8 -0.000166714 -0.000003725 0.000001472 9 8 -0.000166702 0.000003851 0.000001543 10 6 0.000178073 -0.000014510 0.000069719 11 6 0.000177684 0.000014544 0.000069557 12 6 0.000116030 -0.000020635 -0.000020700 13 6 0.000027586 0.000006538 -0.000082036 14 6 0.000027479 -0.000006897 -0.000082257 15 6 0.000116355 0.000020573 -0.000020232 16 1 0.000013916 0.000003084 0.000019087 17 1 0.000013919 -0.000003018 0.000018960 18 1 0.000008736 -0.000002082 -0.000001209 19 1 -0.000007731 -0.000002205 -0.000015106 20 1 -0.000007869 0.000002215 -0.000015310 21 1 0.000008794 0.000002076 -0.000001128 22 1 0.000014084 0.000001541 -0.000012135 23 1 0.000013881 -0.000001487 -0.000012064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178073 RMS 0.000056639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037928419 at pt 286 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.88444 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001377 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05312 -12.88444 2 -0.05308 -12.62671 3 -0.05304 -12.36898 4 -0.05299 -12.11125 5 -0.05293 -11.85350 6 -0.05287 -11.59576 7 -0.05281 -11.33803 8 -0.05273 -11.08029 9 -0.05266 -10.82257 10 -0.05257 -10.56487 11 -0.05248 -10.30717 12 -0.05238 -10.04950 13 -0.05227 -9.79183 14 -0.05215 -9.53418 15 -0.05201 -9.27653 16 -0.05187 -9.01889 17 -0.05171 -8.76124 18 -0.05152 -8.50358 19 -0.05132 -8.24591 20 -0.05109 -7.98824 21 -0.05083 -7.73056 22 -0.05053 -7.47287 23 -0.05020 -7.21519 24 -0.04983 -6.95750 25 -0.04941 -6.69982 26 -0.04893 -6.44213 27 -0.04839 -6.18445 28 -0.04778 -5.92677 29 -0.04710 -5.66908 30 -0.04633 -5.41140 31 -0.04547 -5.15371 32 -0.04450 -4.89601 33 -0.04341 -4.63831 34 -0.04220 -4.38061 35 -0.04084 -4.12290 36 -0.03933 -3.86519 37 -0.03766 -3.60748 38 -0.03581 -3.34976 39 -0.03376 -3.09204 40 -0.03152 -2.83433 41 -0.02906 -2.57661 42 -0.02639 -2.31891 43 -0.02350 -2.06121 44 -0.02039 -1.80351 45 -0.01709 -1.54583 46 -0.01364 -1.28817 47 -0.01010 -1.03051 48 -0.00662 -0.77287 49 -0.00345 -0.51525 50 -0.00101 -0.25764 51 0.00000 0.00000 52 -0.00127 0.25774 53 -0.00521 0.51543 54 -0.01141 0.77312 55 -0.01915 1.03080 56 -0.02782 1.28848 57 -0.03700 1.54617 58 -0.04641 1.80387 59 -0.05581 2.06157 60 -0.06500 2.31927 61 -0.07378 2.57698 62 -0.08197 2.83468 63 -0.08934 3.09238 64 -0.09568 3.35005 65 -0.10077 3.60762 66 -0.10441 3.86483 67 -0.10659 4.12031 68 -0.10764 4.37169 69 -0.10809 4.62544 70 -0.10821 4.85121 71 -0.10824 5.10301 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.715782 -0.000393 0.347835 2 6 0 -1.152855 -0.672036 -1.186858 3 6 0 -1.153082 0.672386 -1.186589 4 1 0 -2.496748 -0.000567 1.422829 5 1 0 -0.622651 -1.448628 -1.694337 6 1 0 -0.623144 1.449358 -1.693764 7 1 0 -3.777344 -0.000517 0.067892 8 8 0 -2.080548 1.165958 -0.252534 9 8 0 -2.080153 -1.166291 -0.252995 10 6 0 2.416061 -0.730670 -0.586053 11 6 0 2.415772 0.731126 -0.586046 12 6 0 1.744159 1.420617 0.348317 13 6 0 0.940891 0.771286 1.434810 14 6 0 0.940906 -0.771433 1.434589 15 6 0 1.744613 -1.420435 0.348226 16 1 0 2.991402 -1.222593 -1.366923 17 1 0 2.990826 1.223284 -1.366979 18 1 0 1.741435 2.509481 0.368466 19 1 0 1.309614 1.137867 2.415407 20 1 0 1.309209 -1.138279 2.415241 21 1 0 1.742309 -2.509301 0.368357 22 1 0 -0.108502 -1.135120 1.350839 23 1 0 -0.108559 1.134963 1.351613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291097 0.000000 3 C 2.291096 1.344422 0.000000 4 H 1.097082 3.011210 3.011207 0.000000 5 H 3.263289 1.068526 2.244520 3.914824 0.000000 6 H 3.263287 2.244518 1.068526 3.914822 2.897987 7 H 1.097853 2.985511 2.985510 1.864344 3.892886 8 O 1.457511 2.260928 1.405797 2.083469 3.322698 9 O 1.457512 1.405798 2.260927 2.083471 2.069177 10 C 5.266998 3.619609 3.881751 5.357644 3.313235 11 C 5.266888 3.881358 3.619506 5.357594 3.900212 12 C 4.680849 3.889557 3.363004 4.599960 4.243442 13 C 3.892077 3.652410 3.356522 3.523247 4.142976 14 C 3.891902 3.356441 3.652393 3.523044 3.562792 15 C 4.680988 3.363317 3.890012 4.599993 3.126787 16 H 6.083265 4.184543 4.560725 6.276612 3.635886 17 H 6.083038 4.560129 4.184256 6.276489 4.505940 18 H 5.115337 4.573619 3.764484 5.037283 5.050811 19 H 4.666294 4.723962 4.388157 4.095074 5.226242 20 H 4.665781 4.387967 4.723830 4.094457 4.551597 21 H 5.115625 3.765131 4.574306 5.037386 3.312517 22 H 3.015217 2.782989 3.285844 2.645017 3.104148 23 H 3.015662 3.286280 2.783429 2.645364 4.027040 6 7 8 9 10 6 H 0.000000 7 H 3.892884 0.000000 8 O 2.069175 2.083855 0.000000 9 O 3.322696 2.083855 2.332248 0.000000 10 C 3.900809 6.270489 4.891618 4.529529 0.000000 11 C 3.313293 6.270377 4.529592 4.891263 1.461796 12 C 3.126507 5.708350 3.879982 4.656074 2.439782 13 C 3.562859 4.972513 3.483101 3.966056 2.918200 14 C 4.143037 4.972328 3.965986 3.482908 2.502147 15 C 4.244020 5.708481 4.656414 3.880062 1.341453 16 H 4.506783 7.026242 5.715917 5.192752 1.087549 17 H 3.635749 7.025999 5.192697 5.715404 2.181315 18 H 3.311779 6.070202 4.098566 5.338730 3.444533 19 H 4.551688 5.716982 4.314151 4.890811 3.704649 20 H 5.226258 5.716430 4.890499 4.313704 3.224753 21 H 5.051603 6.070489 5.339219 4.098898 2.127996 22 H 4.026661 4.048911 3.428517 2.541783 3.207577 23 H 3.104507 4.049351 2.542242 3.428953 3.689017 11 12 13 14 15 11 C 0.000000 12 C 1.341453 0.000000 13 C 2.502149 1.499112 0.000000 14 C 2.918198 2.574934 1.542719 0.000000 15 C 2.439782 2.841052 2.574932 1.499111 0.000000 16 H 2.181315 3.388838 4.003730 3.500935 2.129638 17 H 1.087549 2.129638 3.500937 4.003730 3.388839 18 H 2.127997 1.089054 2.190726 3.541449 3.929970 19 H 3.224554 2.131112 1.109913 2.177929 3.317736 20 H 3.704980 3.318027 2.177921 1.109910 2.131136 21 H 3.444533 3.929969 3.541447 2.190727 1.089054 22 H 3.688680 3.311978 2.177766 1.113795 2.126187 23 H 3.207780 2.126209 1.113790 2.177752 3.312264 16 17 18 19 20 16 H 0.000000 17 H 2.445877 0.000000 18 H 4.301438 2.495406 0.000000 19 H 4.765103 4.140075 2.501552 0.000000 20 H 4.140246 4.765501 4.205027 2.276145 0.000000 21 H 2.495405 4.301439 5.018782 4.204697 2.501402 22 H 4.123504 4.749151 4.203622 2.882851 1.772813 23 H 4.749554 4.123679 2.505664 1.772817 2.882533 21 22 23 21 H 0.000000 22 H 2.505822 0.000000 23 H 4.203946 2.270084 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406746 0.7571846 0.7189612 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 Alpha occ. eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 Alpha occ. eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 Alpha occ. eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 Alpha occ. eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 Alpha virt. eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 Alpha virt. eigenvalues -- 0.20448 0.20604 0.21052 0.21681 0.22090 Alpha virt. eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 Alpha virt. eigenvalues -- 0.24225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801858 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.017777 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.017777 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.870987 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.808440 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808443 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.868004 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.402993 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.402995 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.177687 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.177681 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.120628 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.261012 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.261023 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.120619 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859816 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859817 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867349 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.862474 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862479 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867349 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.851389 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.851402 Mulliken charges: 1 1 C 0.198142 2 C -0.017777 3 C -0.017777 4 H 0.129013 5 H 0.191560 6 H 0.191557 7 H 0.131996 8 O -0.402993 9 O -0.402995 10 C -0.177687 11 C -0.177681 12 C -0.120628 13 C -0.261012 14 C -0.261023 15 C -0.120619 16 H 0.140184 17 H 0.140183 18 H 0.132651 19 H 0.137526 20 H 0.137521 21 H 0.132651 22 H 0.148611 23 H 0.148598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.459151 2 C 0.173783 3 C 0.173780 8 O -0.402993 9 O -0.402995 10 C -0.037503 11 C -0.037498 12 C 0.012023 13 C 0.025113 14 C 0.025109 15 C 0.012032 APT charges: 1 1 C 0.198142 2 C -0.017777 3 C -0.017777 4 H 0.129013 5 H 0.191560 6 H 0.191557 7 H 0.131996 8 O -0.402993 9 O -0.402995 10 C -0.177687 11 C -0.177681 12 C -0.120628 13 C -0.261012 14 C -0.261023 15 C -0.120619 16 H 0.140184 17 H 0.140183 18 H 0.132651 19 H 0.137526 20 H 0.137521 21 H 0.132651 22 H 0.148611 23 H 0.148598 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.459151 2 C 0.173783 3 C 0.173780 8 O -0.402993 9 O -0.402995 10 C -0.037503 11 C -0.037498 12 C 0.012023 13 C 0.025113 14 C 0.025109 15 C 0.012032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2786 Y= 0.0000 Z= 0.3676 Tot= 0.4612 N-N= 3.617886452438D+02 E-N=-6.474854164269D+02 KE=-3.714475070900D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.001 -0.004 77.619 -24.842 0.001 50.935 This type of calculation cannot be archived. THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 3 minutes 14.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 15:24:48 2018.