Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11128. 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 29-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,maxcycle=50,stepsize=30) pm6 geom=connect ivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/6=50,10=4,14=-1,18=10,26=1,38=1,39=30,42=200,44=3,57=2,71=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; 1/6=50,10=4,14=-1,18=10,26=1,39=30,42=200,44=3,71=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; 1/6=50,10=4,14=-1,18=10,26=1,39=30,42=200,44=3,71=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 -2.36135 -0.00031 0.35909 C -0.62822 -0.70014 -0.9965 C -0.62824 0.70072 -0.99597 H -2.21844 -0.0007 1.44731 H -0.36829 1.41705 -1.75199 H -3.40329 -0.0003 0.01211 O -1.69744 1.16496 -0.19833 O -1.69721 -1.1651 -0.19913 H -0.3678 -1.41605 -1.75271 C 1.09373 1.35481 0.10128 H 0.9342 2.42868 0.00874 C 1.09453 -1.35481 0.10072 H 0.93522 -2.42863 0.00747 C 0.70301 0.77008 1.43463 H -0.28842 1.15967 1.74168 C 0.70333 -0.77089 1.43425 H -0.28798 -1.16104 1.74095 C 2.02328 0.70359 -0.70238 H 2.61782 1.24901 -1.42833 C 2.02361 -0.70274 -0.70271 H 2.61836 -1.24752 -1.42898 H 1.42208 -1.14268 2.19423 H 1.42172 1.14181 2.19466 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 = 0.300 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 50 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 -2.361352 -0.000314 0.359091 2 6 0 -0.628224 -0.700135 -0.996497 3 6 0 -0.628243 0.700719 -0.995966 4 1 0 -2.218444 -0.000699 1.447306 5 1 0 -0.368288 1.417054 -1.751985 6 1 0 -3.403286 -0.000302 0.012108 7 8 0 -1.697438 1.164955 -0.198326 8 8 0 -1.697209 -1.165097 -0.199126 9 1 0 -0.367795 -1.416050 -1.752705 10 6 0 1.093733 1.354811 0.101278 11 1 0 0.934197 2.428677 0.008741 12 6 0 1.094530 -1.354810 0.100716 13 1 0 0.935222 -2.428628 0.007471 14 6 0 0.703006 0.770081 1.434629 15 1 0 -0.288416 1.159672 1.741677 16 6 0 0.703330 -0.770890 1.434250 17 1 0 -0.287983 -1.161044 1.740948 18 6 0 2.023277 0.703589 -0.702378 19 1 0 2.617820 1.249014 -1.428326 20 6 0 2.023607 -0.702744 -0.702710 21 1 0 2.618361 -1.247522 -1.428984 22 1 0 1.422077 -1.142683 2.194228 23 1 0 1.421723 1.141810 2.194660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308918 0.000000 3 C 2.308959 1.400854 0.000000 4 H 1.097559 2.998363 2.998384 0.000000 5 H 3.230771 2.262922 1.073442 3.958354 0.000000 6 H 1.098191 3.034472 3.034552 1.861087 3.785781 7 O 1.452359 2.293220 1.412417 2.082859 2.060109 8 O 1.452381 1.412345 2.293232 2.082846 3.293160 9 H 3.230830 1.073410 2.263006 3.958307 2.833104 10 C 3.720275 2.897076 2.144057 3.823574 2.361348 11 H 4.108940 3.638836 2.537025 4.232078 2.412469 12 C 3.720825 2.144844 2.897561 3.823966 3.640820 13 H 4.109470 2.537716 3.639247 4.232443 4.425392 14 C 3.337751 3.137528 2.772152 3.021445 3.423559 15 H 2.748486 3.327454 2.796571 2.271150 3.504040 16 C 3.337968 2.772467 3.137622 3.021610 4.010930 17 H 2.748760 2.796749 3.327557 2.271411 4.342075 18 C 4.565870 3.014532 2.667726 4.807220 2.707451 19 H 5.435792 3.810835 3.320314 5.763722 3.008294 20 C 4.566037 2.668056 3.014634 4.807331 3.363879 21 H 5.436017 3.320691 3.810982 5.763878 4.015516 22 H 4.357415 3.818417 4.216548 3.887855 5.032917 23 H 4.357226 4.216459 3.817986 3.887760 4.342339 6 7 8 9 10 6 H 0.000000 7 O 2.076541 0.000000 8 O 2.076551 2.330052 0.000000 9 H 3.785910 3.293271 2.060079 0.000000 10 C 4.697602 2.813617 3.772206 3.640191 0.000000 11 H 4.971288 2.926666 4.459004 4.424907 1.089588 12 C 4.698180 3.772761 2.814197 2.361634 2.709621 13 H 4.971865 4.459494 2.927266 2.412755 3.787920 14 C 4.413467 2.929949 3.489284 4.010596 1.507449 15 H 3.746914 2.397704 3.340055 4.341814 2.153909 16 C 4.413682 3.489482 2.930171 3.423481 2.539258 17 H 3.747175 3.340302 2.397879 3.503856 3.305629 18 C 5.518473 3.782942 4.193717 3.363522 1.390685 19 H 6.315802 4.487919 5.094933 4.015182 2.161879 20 C 5.518655 4.193910 3.783099 2.707415 2.396788 21 H 6.316054 5.095163 4.488150 3.008376 3.382060 22 H 5.417639 4.558605 3.931741 4.342425 3.275015 23 H 5.417441 3.931423 4.558483 5.032565 2.129600 11 12 13 14 15 11 H 0.000000 12 C 3.787999 0.000000 13 H 4.857305 1.089568 0.000000 14 C 2.199442 2.539247 3.510334 0.000000 15 H 2.471482 3.305739 4.169012 1.108592 0.000000 16 C 3.510357 1.507419 2.199447 1.540971 2.192063 17 H 4.168976 2.153891 2.471425 2.192062 2.320716 18 C 2.160489 2.396776 3.390949 2.512834 3.394899 19 H 2.508257 3.382053 4.291585 3.477413 4.301524 20 C 3.390984 1.390636 2.160466 2.912288 3.845656 21 H 4.291608 2.161840 2.508261 3.992441 4.929201 22 H 4.215328 2.129572 2.583135 2.180073 2.903692 23 H 2.583012 3.274869 4.215271 1.110128 1.769205 16 17 18 19 20 16 C 0.000000 17 H 1.108596 0.000000 18 C 2.912306 3.845598 0.000000 19 H 3.992446 4.929135 1.085343 0.000000 20 C 2.512842 3.394842 1.406333 2.165402 0.000000 21 H 3.477446 4.301486 2.165390 2.496536 1.085352 22 H 1.110132 1.769210 3.487189 4.502545 2.991260 23 H 2.180076 2.903805 2.991109 3.816827 3.487033 21 22 23 21 H 0.000000 22 H 3.817034 0.000000 23 H 4.502404 2.284493 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000372 1.0978106 1.0231904 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3653040776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300384464E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.791311 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993112 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993070 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.876215 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823267 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871851 7 O 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 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 O 6.425881 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425803 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.823247 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080714 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870182 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080874 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 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 O 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 H 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 H 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 H 0.870174 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.258270 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857453 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258236 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857457 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201452 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857861 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.201290 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857872 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862205 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862204 Mulliken charges: 1 1 C 0.208689 2 C 0.006888 3 C 0.006930 4 H 0.123785 5 H 0.176733 6 H 0.128149 7 O -0.425881 8 O -0.425803 9 H 0.176753 10 C -0.080714 11 H 0.129818 12 C -0.080874 13 H 0.129826 14 C -0.258270 15 H 0.142547 16 C -0.258236 17 H 0.142543 18 C -0.201452 19 H 0.142139 20 C -0.201290 21 H 0.142128 22 H 0.137795 23 H 0.137796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460623 2 C 0.183642 3 C 0.183662 7 O -0.425881 8 O -0.425803 10 C 0.049104 12 C 0.048952 14 C 0.022074 16 C 0.022102 18 C -0.059313 20 C -0.059162 APT charges: 1 1 C 0.208689 2 C 0.006888 3 C 0.006930 4 H 0.123785 5 H 0.176733 6 H 0.128149 7 O -0.425881 8 O -0.425803 9 H 0.176753 10 C -0.080714 11 H 0.129818 12 C -0.080874 13 H 0.129826 14 C -0.258270 15 H 0.142547 16 C -0.258236 17 H 0.142543 18 C -0.201452 19 H 0.142139 20 C -0.201290 21 H 0.142128 22 H 0.137795 23 H 0.137796 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.460623 2 C 0.183642 3 C 0.183662 7 O -0.425881 8 O -0.425803 10 C 0.049104 12 C 0.048952 14 C 0.022074 16 C 0.022102 18 C -0.059313 20 C -0.059162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= -0.0004 Z= 0.2345 Tot= 0.2442 N-N= 3.833653040776D+02 E-N=-6.904644413937D+02 KE=-3.754908861238D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.518 0.011 83.839 -10.164 0.005 46.267 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000180 -0.000000937 -0.000001968 2 6 0.000010212 -0.000014237 0.000006840 3 6 0.000002963 0.000015808 0.000001192 4 1 0.000000032 0.000000889 0.000003767 5 1 -0.000002407 0.000000485 -0.000000123 6 1 -0.000000143 0.000000078 0.000000444 7 8 0.000001399 0.000000187 -0.000002317 8 8 -0.000004165 -0.000001948 0.000001597 9 1 0.000002798 -0.000001178 -0.000001732 10 6 -0.000005441 0.000003114 0.000004943 11 1 0.000000278 -0.000000582 -0.000000036 12 6 -0.000021220 -0.000003089 0.000001197 13 1 0.000002813 -0.000002360 0.000002309 14 6 0.000000061 -0.000002696 0.000000073 15 1 0.000000917 -0.000000834 -0.000000837 16 6 -0.000000127 0.000001469 0.000003173 17 1 0.000000636 0.000001264 -0.000002941 18 6 0.000003213 -0.000012366 -0.000005730 19 1 0.000000786 0.000000035 0.000000931 20 6 0.000007564 0.000017019 -0.000012052 21 1 0.000001101 -0.000000066 0.000001027 22 1 -0.000001382 0.000000195 0.000000531 23 1 -0.000000067 -0.000000251 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021220 RMS 0.000005322 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 0.3000 bohr. Integration on MW PES will use step size of 0.7733 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 -2.338785 -0.000315 0.376755 2 6 0 -0.567639 -0.721694 -0.947131 3 6 0 -0.567624 0.722268 -0.946567 4 1 0 -2.197907 -0.000706 1.465459 5 1 0 -0.396679 1.396770 -1.776500 6 1 0 -3.380829 -0.000306 0.029615 7 8 0 -1.677275 1.163911 -0.180703 8 8 0 -1.677041 -1.164059 -0.181508 9 1 0 -0.396171 -1.395788 -1.777219 10 6 0 1.063325 1.343553 0.101255 11 1 0 0.952469 2.426028 0.024460 12 6 0 1.064161 -1.343576 0.100723 13 1 0 0.953452 -2.425977 0.023166 14 6 0 0.723971 0.770437 1.456600 15 1 0 -0.266790 1.158151 1.772359 16 6 0 0.724295 -0.771255 1.456222 17 1 0 -0.266361 -1.159537 1.771625 18 6 0 2.049273 0.686507 -0.690873 19 1 0 2.660978 1.256991 -1.383940 20 6 0 2.049596 -0.685665 -0.691193 21 1 0 2.661526 -1.255506 -1.384609 22 1 0 1.448295 -1.145136 2.207155 23 1 0 1.447946 1.144262 2.207574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.325945 0.000000 3 C 2.326009 1.443962 0.000000 4 H 1.097781 2.999698 2.999731 0.000000 5 H 3.218716 2.281441 1.083035 3.963290 0.000000 6 H 1.098345 3.064061 3.064175 1.860364 3.757529 7 O 1.450440 2.318234 1.418774 2.082604 2.059301 8 O 1.450469 1.418676 2.318265 2.082592 3.277374 9 H 3.218803 1.082981 2.281565 3.963264 2.792558 10 C 3.668274 2.832738 2.035662 3.782026 2.379162 11 H 4.104096 3.628067 2.481204 4.229703 2.474475 12 C 3.668866 2.036543 2.833240 3.782445 3.628707 13 H 4.104593 2.481889 3.628429 4.230037 4.435657 14 C 3.337753 3.110086 2.728690 3.021938 3.478662 15 H 2.753710 3.319632 2.770028 2.272961 3.559244 16 C 3.337972 2.729040 3.110154 3.022101 4.050606 17 H 2.753978 2.770218 3.319716 2.273212 4.375029 18 C 4.567998 2.982772 2.629602 4.812543 2.768708 19 H 5.447798 3.811819 3.301681 5.771451 3.085921 20 C 4.568161 2.629966 2.982839 4.812649 3.390972 21 H 5.448028 3.302097 3.811939 5.771611 4.067034 22 H 4.359237 3.767335 4.182952 3.892894 5.072941 23 H 4.359046 4.182887 3.766856 3.892805 4.397641 6 7 8 9 10 6 H 0.000000 7 O 2.074061 0.000000 8 O 2.074075 2.327970 0.000000 9 H 3.757685 3.277521 2.059277 0.000000 10 C 4.643446 2.760916 3.725276 3.628055 0.000000 11 H 4.966346 2.924138 4.454826 4.435217 1.090843 12 C 4.644068 3.725877 2.761534 2.379487 2.687129 13 H 4.966882 4.455287 2.924692 2.474704 3.771940 14 C 4.413583 2.932843 3.491494 4.050288 1.510160 15 H 3.751855 2.409139 3.346500 4.374796 2.143867 16 C 4.413798 3.491694 2.933065 3.478595 2.534421 17 H 3.752109 3.346740 2.409308 3.559066 3.289933 18 C 5.520582 3.791483 4.191595 3.390619 1.425227 19 H 6.331064 4.502986 5.111335 4.066702 2.183070 20 C 5.520760 4.191789 3.791631 2.768664 2.391324 21 H 6.331320 5.111571 4.503219 3.085990 3.393693 22 H 5.419664 4.561003 3.933675 4.397740 3.282771 23 H 5.419466 3.933352 4.560878 5.072592 2.150402 11 12 13 14 15 11 H 0.000000 12 C 3.772029 0.000000 13 H 4.852005 1.090809 0.000000 14 C 2.200959 2.534400 3.510620 0.000000 15 H 2.479769 3.290051 4.170688 1.109789 0.000000 16 C 3.510644 1.510112 2.200970 1.541692 2.191985 17 H 4.170661 2.143845 2.479702 2.191985 2.317688 18 C 2.177295 2.391297 3.376126 2.524898 3.413811 19 H 2.503846 3.393670 4.296492 3.472377 4.306254 20 C 3.376163 1.425152 2.177275 2.913851 3.851543 21 H 4.296516 2.183012 2.503866 3.991370 4.936316 22 H 4.214643 2.150348 2.579774 2.181145 2.904426 23 H 2.579614 3.282598 4.214590 1.108082 1.769159 16 17 18 19 20 16 C 0.000000 17 H 1.109794 0.000000 18 C 2.913872 3.851485 0.000000 19 H 3.991371 4.936245 1.086268 0.000000 20 C 2.524904 3.413749 1.372172 2.151186 0.000000 21 H 3.472418 4.306221 2.151171 2.512498 1.086280 22 H 1.108090 1.769164 3.480611 4.487402 2.995513 23 H 2.181148 2.904547 2.995351 3.792510 3.480440 21 22 23 21 H 0.000000 22 H 3.792740 0.000000 23 H 4.487254 2.289398 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9109818 1.1070573 1.0310538 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8215206643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.036616 -0.000009 0.036324 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167880988195E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-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=3.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.72D-04 Max=7.56D-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=4.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.18D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.16D-07 Max=2.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.16D-08 Max=5.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.78D-09 Max=7.97D-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 0.002456818 0.000000338 -0.001392475 2 6 0.032949025 -0.022118737 0.021617116 3 6 0.032949195 0.022117162 0.021630373 4 1 0.000007955 0.000000713 -0.000059558 5 1 -0.003283023 -0.003559231 -0.000462362 6 1 0.000272647 0.000000314 -0.000199696 7 8 0.000394955 -0.001390764 -0.001781527 8 8 0.000389302 0.001391983 -0.001779748 9 1 -0.003281634 0.003556733 -0.000468255 10 6 -0.041851455 -0.007340373 -0.015402348 11 1 0.000335397 -0.000439597 -0.000012220 12 6 -0.041852308 0.007333169 -0.015387247 13 1 0.000335187 0.000435463 -0.000011360 14 6 0.001511676 0.000279946 0.001904628 15 1 0.000248149 -0.000177511 0.000661947 16 6 0.001513031 -0.000280940 0.001910439 17 1 0.000247437 0.000177603 0.000659310 18 6 0.006408844 -0.008505799 -0.007492683 19 1 0.001544469 0.000425323 0.002261263 20 6 0.006415712 0.008518950 -0.007494951 21 1 0.001545812 -0.000425427 0.002261227 22 1 0.000370577 -0.000202099 -0.000479919 23 1 0.000372232 0.000202781 -0.000481955 ------------------------------------------------------------------- Cartesian Forces: Max 0.041852308 RMS 0.011167322 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000201375 at pt 31 Maximum DWI gradient std dev = 0.078067152 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338858 -0.000316 0.376815 2 6 0 -0.568017 -0.723143 -0.947745 3 6 0 -0.568014 0.723716 -0.947186 4 1 0 -2.198194 -0.000700 1.465575 5 1 0 -0.396680 1.393512 -1.773987 6 1 0 -3.380762 -0.000305 0.029373 7 8 0 -1.677470 1.163881 -0.180604 8 8 0 -1.677240 -1.164030 -0.181406 9 1 0 -0.396156 -1.392524 -1.774716 10 6 0 1.062982 1.344341 0.101752 11 1 0 0.954602 2.426441 0.025840 12 6 0 1.063804 -1.344362 0.101214 13 1 0 0.955603 -2.426401 0.024561 14 6 0 0.724212 0.770440 1.456611 15 1 0 -0.266786 1.157914 1.771622 16 6 0 0.724535 -0.771259 1.456235 17 1 0 -0.266363 -1.159297 1.770875 18 6 0 2.049888 0.687132 -0.691323 19 1 0 2.661626 1.257252 -1.382916 20 6 0 2.050213 -0.686287 -0.691647 21 1 0 2.662178 -1.255767 -1.383583 22 1 0 1.447703 -1.145126 2.207798 23 1 0 1.447362 1.144251 2.208211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.326546 0.000000 3 C 2.326605 1.446860 0.000000 4 H 1.097809 3.000585 3.000614 0.000000 5 H 3.215705 2.278654 1.077766 3.960308 0.000000 6 H 1.098307 3.064113 3.064217 1.860414 3.754940 7 O 1.450346 2.319537 1.418551 2.082620 2.057188 8 O 1.450372 1.418460 2.319566 2.082613 3.273709 9 H 3.215808 1.077724 2.278775 3.960303 2.786036 10 C 3.668281 2.834801 2.036074 3.782119 2.377274 11 H 4.105998 3.631270 2.482824 4.231310 2.476345 12 C 3.668859 2.036926 2.835299 3.782531 3.625651 13 H 4.106513 2.483523 3.631658 4.231665 4.433417 14 C 3.338027 3.111523 2.729519 3.022449 3.475828 15 H 2.753265 3.320252 2.769690 2.272969 3.555801 16 C 3.338245 2.729858 3.111602 3.022614 4.046936 17 H 2.753521 2.769859 3.320330 2.273219 4.370339 18 C 4.568873 2.984637 2.630630 4.813681 2.767098 19 H 5.448209 3.813389 3.302286 5.771846 3.086218 20 C 4.569039 2.630984 2.984715 4.813793 3.388851 21 H 5.448442 3.302697 3.813520 5.772011 4.065429 22 H 4.359029 3.768110 4.184449 3.892707 5.069620 23 H 4.358843 4.184373 3.767642 3.892622 4.395512 6 7 8 9 10 6 H 0.000000 7 O 2.073794 0.000000 8 O 2.073807 2.327911 0.000000 9 H 3.755115 3.273861 2.057187 0.000000 10 C 4.643293 2.760863 3.725711 3.625003 0.000000 11 H 4.968349 2.926513 4.456571 4.432950 1.090161 12 C 4.643901 3.726296 2.761469 2.377586 2.688703 13 H 4.968906 4.457049 2.927091 2.476601 3.773061 14 C 4.413827 2.933145 3.491740 4.046618 1.509891 15 H 3.751499 2.408578 3.345911 4.370124 2.142779 16 C 4.414042 3.491938 2.933370 3.475768 2.534745 17 H 3.751743 3.346139 2.408733 3.555623 3.289580 18 C 5.521225 3.792271 4.192648 3.388487 1.426490 19 H 6.331387 4.503557 5.111946 4.065078 2.183458 20 C 5.521407 4.192840 3.792425 2.767044 2.393232 21 H 6.331647 5.112181 4.503797 3.086276 3.394733 22 H 5.419430 4.560995 3.933690 4.395616 3.283426 23 H 5.419237 3.933370 4.560874 5.069270 2.150570 11 12 13 14 15 11 H 0.000000 12 C 3.773137 0.000000 13 H 4.852843 1.090134 0.000000 14 C 2.200574 2.534721 3.510571 0.000000 15 H 2.479659 3.289698 4.170584 1.109704 0.000000 16 C 3.510591 1.509845 2.200587 1.541699 2.191778 17 H 4.170543 2.142746 2.479591 2.191777 2.317211 18 C 2.176963 2.393208 3.376987 2.525466 3.413899 19 H 2.503103 3.394713 4.296604 3.471812 4.305412 20 C 3.377015 1.426427 2.176952 2.914678 3.851916 21 H 4.296620 2.183408 2.503128 3.990981 4.935585 22 H 4.214284 2.150528 2.578828 2.181081 2.904086 23 H 2.578676 3.283252 4.214227 1.107964 1.768926 16 17 18 19 20 16 C 0.000000 17 H 1.109708 0.000000 18 C 2.914699 3.851849 0.000000 19 H 3.990984 4.935507 1.085155 0.000000 20 C 2.525478 3.413836 1.373420 2.151517 0.000000 21 H 3.471854 4.305376 2.151507 2.513019 1.085165 22 H 1.107969 1.768933 3.482055 4.487568 2.996721 23 H 2.181083 2.904212 2.996547 3.792546 3.481878 21 22 23 21 H 0.000000 22 H 3.792784 0.000000 23 H 4.487410 2.289377 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9100557 1.1067610 1.0306229 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7971913886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000049 0.000000 0.000108 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168372097581E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002572206 0.000001130 -0.001491390 2 6 0.032904852 -0.018922339 0.023740085 3 6 0.032907388 0.018915969 0.023753794 4 1 0.000019728 0.000000325 -0.000077054 5 1 -0.002998665 -0.001953739 -0.002351009 6 1 0.000226513 0.000000210 -0.000193156 7 8 0.000353993 -0.001255622 -0.001790218 8 8 0.000352115 0.001256537 -0.001790812 9 1 -0.002998490 0.001954121 -0.002352931 10 6 -0.041157158 -0.008222589 -0.016138081 11 1 0.000177952 -0.000149316 -0.000061024 12 6 -0.041150991 0.008217025 -0.016125679 13 1 0.000176652 0.000149276 -0.000061468 14 6 0.001411194 0.000226339 0.001897604 15 1 0.000163267 -0.000168994 0.000753658 16 6 0.001410239 -0.000226639 0.001900755 17 1 0.000162240 0.000168951 0.000752390 18 6 0.005526567 -0.010097242 -0.006680737 19 1 0.001774426 0.000651692 0.001969635 20 6 0.005526150 0.010105954 -0.006676699 21 1 0.001775697 -0.000651422 0.001969356 22 1 0.000431473 -0.000221740 -0.000472771 23 1 0.000432654 0.000222114 -0.000474249 ------------------------------------------------------------------- Cartesian Forces: Max 0.041157158 RMS 0.011092853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000010036 Magnitude of corrector gradient = 0.0921451314 Magnitude of analytic gradient = 0.0921441545 Magnitude of difference = 0.0002702535 Angle between gradients (degrees)= 0.1680 Pt 1 Step number 2 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000417201 at pt 6 Maximum DWI gradient std dev = 0.107100010 at pt 2 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338754 -0.000316 0.376766 2 6 0 -0.567870 -0.722878 -0.947488 3 6 0 -0.567870 0.723450 -0.946932 4 1 0 -2.198208 -0.000700 1.465553 5 1 0 -0.395231 1.393066 -1.772576 6 1 0 -3.380638 -0.000304 0.029241 7 8 0 -1.677400 1.163854 -0.180617 8 8 0 -1.677171 -1.164004 -0.181419 9 1 0 -0.394710 -1.392076 -1.773309 10 6 0 1.062815 1.344236 0.101369 11 1 0 0.954213 2.426317 0.025766 12 6 0 1.063633 -1.344255 0.100829 13 1 0 0.955216 -2.426278 0.024488 14 6 0 0.724143 0.770406 1.456514 15 1 0 -0.266647 1.157827 1.772058 16 6 0 0.724467 -0.771225 1.456138 17 1 0 -0.266225 -1.159210 1.771310 18 6 0 2.049672 0.687972 -0.691185 19 1 0 2.661955 1.257560 -1.382399 20 6 0 2.049998 -0.687127 -0.691510 21 1 0 2.662509 -1.256075 -1.383065 22 1 0 1.448070 -1.145375 2.207142 23 1 0 1.447730 1.144500 2.207554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.326322 0.000000 3 C 2.326380 1.446328 0.000000 4 H 1.097820 3.000385 3.000413 0.000000 5 H 3.215349 2.277673 1.076977 3.959645 0.000000 6 H 1.098315 3.063948 3.064049 1.860412 3.755087 7 O 1.450296 2.319248 1.418539 2.082619 2.056898 8 O 1.450321 1.418451 2.319276 2.082612 3.273188 9 H 3.215451 1.076936 2.277791 3.959641 2.785143 10 C 3.668015 2.834113 2.035545 3.782079 2.374859 11 H 4.105531 3.630618 2.482466 4.230976 2.474397 12 C 3.668590 2.036389 2.834609 3.782489 3.623653 13 H 4.106047 2.483163 3.631010 4.231333 4.431765 14 C 3.337845 3.111016 2.729113 3.022387 3.473864 15 H 2.753500 3.320198 2.769896 2.273117 3.554757 16 C 3.338063 2.729449 3.111098 3.022553 4.045056 17 H 2.753754 2.770062 3.320277 2.273366 4.369198 18 C 4.568647 2.984579 2.630245 4.813551 2.764799 19 H 5.448303 3.813535 3.302525 5.771935 3.084961 20 C 4.568814 2.630596 2.984661 4.813663 3.387485 21 H 5.448537 3.302933 3.813669 5.772101 4.064411 22 H 4.359067 3.767520 4.183862 3.893016 5.067505 23 H 4.358881 4.183783 3.767056 3.892931 4.393146 6 7 8 9 10 6 H 0.000000 7 O 2.073722 0.000000 8 O 2.073734 2.327858 0.000000 9 H 3.755260 3.273338 2.056900 0.000000 10 C 4.642980 2.760586 3.725421 3.623010 0.000000 11 H 4.967840 2.926055 4.456177 4.431297 1.090142 12 C 4.643584 3.726002 2.761189 2.375173 2.688491 13 H 4.968400 4.456656 2.926635 2.474662 3.772832 14 C 4.413653 2.932987 3.491572 4.044740 1.510098 15 H 3.751749 2.408983 3.346124 4.368985 2.143226 16 C 4.413869 3.491771 2.933212 3.473808 2.534768 17 H 3.751991 3.346351 2.409137 3.554583 3.289725 18 C 5.520960 3.791861 4.192736 3.387122 1.425731 19 H 6.331499 4.503673 5.112176 4.064060 2.183192 20 C 5.521142 4.192928 3.792017 2.764750 2.393662 21 H 6.331760 5.112411 4.503915 3.085024 3.394728 22 H 5.419489 4.560975 3.933535 4.393256 3.283423 23 H 5.419295 3.933214 4.560854 5.067157 2.150365 11 12 13 14 15 11 H 0.000000 12 C 3.772906 0.000000 13 H 4.852595 1.090117 0.000000 14 C 2.200457 2.534744 3.510396 0.000000 15 H 2.479738 3.289843 4.170462 1.109652 0.000000 16 C 3.510416 1.510053 2.200470 1.541631 2.191655 17 H 4.170420 2.143192 2.479670 2.191654 2.317038 18 C 2.176210 2.393639 3.377658 2.525160 3.413746 19 H 2.503059 3.394708 4.296854 3.471579 4.305491 20 C 3.377686 1.425670 2.176200 2.914841 3.852254 21 H 4.296869 2.183144 2.503084 3.990876 4.935754 22 H 4.214176 2.150326 2.578293 2.181222 2.904185 23 H 2.578142 3.283249 4.214119 1.107964 1.768876 16 17 18 19 20 16 C 0.000000 17 H 1.109656 0.000000 18 C 2.914862 3.852187 0.000000 19 H 3.990880 4.935676 1.084942 0.000000 20 C 2.525173 3.413684 1.375099 2.152586 0.000000 21 H 3.471622 4.305455 2.152576 2.513635 1.084951 22 H 1.107970 1.768883 3.481866 4.486917 2.995746 23 H 2.181224 2.904313 2.995571 3.791424 3.481689 21 22 23 21 H 0.000000 22 H 3.791663 0.000000 23 H 4.486757 2.289875 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9102988 1.1069777 1.0307108 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8172506519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000045 0.000000 0.000036 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168519848519E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002493877 0.000001137 -0.001444659 2 6 0.032738429 -0.018935713 0.023852924 3 6 0.032741870 0.018928968 0.023867005 4 1 0.000022450 0.000000310 -0.000078380 5 1 -0.003010369 -0.001692792 -0.002693459 6 1 0.000218621 0.000000186 -0.000188505 7 8 0.000350440 -0.001212622 -0.001780597 8 8 0.000349114 0.001213373 -0.001781380 9 1 -0.003009889 0.001693432 -0.002694696 10 6 -0.041176161 -0.008023358 -0.015699226 11 1 0.000144958 -0.000092650 -0.000059792 12 6 -0.041169201 0.008017733 -0.015687481 13 1 0.000143450 0.000092978 -0.000060427 14 6 0.001448973 0.000241322 0.001845700 15 1 0.000158015 -0.000150668 0.000726952 16 6 0.001447524 -0.000241442 0.001848285 17 1 0.000157026 0.000150654 0.000725861 18 6 0.005768435 -0.011866389 -0.006810652 19 1 0.001779702 0.000648043 0.001911816 20 6 0.005766150 0.011874950 -0.006805273 21 1 0.001780891 -0.000647741 0.001911545 22 1 0.000427300 -0.000199865 -0.000452126 23 1 0.000428395 0.000200156 -0.000453436 ------------------------------------------------------------------- Cartesian Forces: Max 0.041176161 RMS 0.011122465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003906 Magnitude of corrector gradient = 0.0920660143 Magnitude of analytic gradient = 0.0923901341 Magnitude of difference = 0.0004851253 Angle between gradients (degrees)= 0.2242 Pt 1 Step number 3 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000403759 at pt 4 Maximum DWI gradient std dev = 0.104247800 at pt 2 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.77286 NET REACTION COORDINATE UP TO THIS POINT = 0.77286 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335354 -0.000315 0.374823 2 6 0 -0.526824 -0.744904 -0.917299 3 6 0 -0.526825 0.745464 -0.916730 4 1 0 -2.197841 -0.000698 1.464326 5 1 0 -0.436157 1.365627 -1.806066 6 1 0 -3.377082 -0.000302 0.026206 7 8 0 -1.676828 1.162683 -0.182336 8 8 0 -1.676600 -1.162831 -0.183139 9 1 0 -0.435656 -1.364631 -1.806831 10 6 0 1.011740 1.333608 0.080449 11 1 0 0.954794 2.423881 0.024134 12 6 0 1.012563 -1.333631 0.079921 13 1 0 0.955764 -2.423837 0.022838 14 6 0 0.725688 0.770621 1.458510 15 1 0 -0.263853 1.155342 1.784297 16 6 0 0.726010 -0.771439 1.458137 17 1 0 -0.263443 -1.156726 1.783541 18 6 0 2.055811 0.676015 -0.698875 19 1 0 2.688668 1.267527 -1.352418 20 6 0 2.056136 -0.675160 -0.699193 21 1 0 2.689241 -1.266038 -1.353086 22 1 0 1.455609 -1.149064 2.198343 23 1 0 1.455281 1.148195 2.198740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.344094 0.000000 3 C 2.344157 1.490368 0.000000 4 H 1.098147 3.003045 3.003078 0.000000 5 H 3.198286 2.291827 1.087999 3.958010 0.000000 6 H 1.098513 3.093316 3.093422 1.859785 3.724517 7 O 1.447980 2.345542 1.426854 2.082403 2.053522 8 O 1.448006 1.426758 2.345576 2.082399 3.250492 9 H 3.198410 1.087952 2.291962 3.958039 2.730258 10 C 3.615114 2.771803 1.925477 3.741243 2.378312 11 H 4.101803 3.622525 2.428477 4.229876 2.530667 12 C 3.615694 1.926333 2.772303 3.741655 3.597462 13 H 4.102294 2.429144 3.622890 4.230215 4.431972 14 C 3.337469 3.083840 2.685365 3.023572 3.515874 15 H 2.759217 3.313414 2.744576 2.275768 3.600641 16 C 3.337686 2.685701 3.083923 3.023737 4.070959 17 H 2.759454 2.744723 3.313482 2.276004 4.390601 18 C 4.570840 2.955795 2.592738 4.819848 2.812710 19 H 5.461830 3.818193 3.286605 5.781039 3.159106 20 C 4.571008 2.593090 2.955873 4.819963 3.406098 21 H 5.462076 3.287029 3.818328 5.781217 4.110835 22 H 4.360763 3.714918 4.150056 3.899388 5.092911 23 H 4.360581 4.149972 3.714443 3.899310 4.434330 6 7 8 9 10 6 H 0.000000 7 O 2.070479 0.000000 8 O 2.070493 2.325514 0.000000 9 H 3.724702 3.250662 2.053543 0.000000 10 C 4.587376 2.706782 3.678159 3.596841 0.000000 11 H 4.964052 2.925523 4.453280 4.431546 1.093211 12 C 4.587988 3.678747 2.707391 2.378682 2.667239 13 H 4.964584 4.453736 2.926073 2.530940 3.758303 14 C 4.413450 2.935672 3.493455 4.070684 1.515860 15 H 3.757471 2.421610 3.352698 4.390442 2.135888 16 C 4.413665 3.493652 2.935899 3.515872 2.531973 17 H 3.757698 3.352907 2.421751 3.600507 3.275421 18 C 5.522632 3.799507 4.192640 3.405760 1.459403 19 H 6.348332 4.520801 5.131220 4.110492 2.206708 20 C 5.522816 4.192831 3.799665 2.812696 2.394526 21 H 6.348606 5.131461 4.521061 3.159206 3.409866 22 H 5.421507 4.563329 3.934765 4.434498 3.293350 23 H 5.421317 3.934442 4.563208 5.092596 2.172157 11 12 13 14 15 11 H 0.000000 12 C 3.758370 0.000000 13 H 4.847719 1.093176 0.000000 14 C 2.200726 2.531932 3.509793 0.000000 15 H 2.488467 3.275534 4.171418 1.110558 0.000000 16 C 3.509811 1.515800 2.200748 1.542059 2.190592 17 H 4.171375 2.135839 2.488395 2.190592 2.312068 18 C 2.188610 2.394487 3.367500 2.536235 3.431726 19 H 2.497673 3.409830 4.303540 3.464321 4.309170 20 C 3.367523 1.459331 2.188611 2.918228 3.860157 21 H 4.303550 2.206655 2.497720 3.988557 4.942370 22 H 4.212356 2.172112 2.570548 2.182963 2.904870 23 H 2.570365 3.293153 4.212301 1.105807 1.768399 16 17 18 19 20 16 C 0.000000 17 H 1.110564 0.000000 18 C 2.918252 3.860087 0.000000 19 H 3.988562 4.942287 1.085132 0.000000 20 C 2.536253 3.431665 1.351175 2.144955 0.000000 21 H 3.464372 4.309144 2.144946 2.533565 1.085142 22 H 1.105813 1.768406 3.476353 4.468585 2.996821 23 H 2.182962 2.905007 2.996626 3.761144 3.476158 21 22 23 21 H 0.000000 22 H 3.761407 0.000000 23 H 4.468405 2.297259 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9207502 1.1162756 1.0378200 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2932862163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= -0.000027 0.000000 -0.000091 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.423476145238E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.15D-04 Max=3.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.20D-05 Max=9.47D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.50D-05 Max=2.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.16D-06 Max=3.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.79D-07 Max=5.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 52 RMS=9.19D-08 Max=7.16D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.43D-08 Max=9.15D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.95D-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 0.004825271 0.000000884 -0.002667130 2 6 0.044936146 -0.019449086 0.032737306 3 6 0.044914618 0.019426977 0.032739724 4 1 0.000052374 0.000000076 -0.000133250 5 1 -0.002854756 -0.004097035 0.000039174 6 1 0.000386929 0.000000295 -0.000338156 7 8 0.002107513 -0.001815848 -0.002761937 8 8 0.002104750 0.001818225 -0.002762008 9 1 -0.002859919 0.004098061 0.000037458 10 6 -0.053219196 -0.013668465 -0.027186113 11 1 -0.000346495 -0.000895252 -0.000359997 12 6 -0.053236053 0.013675752 -0.027183077 13 1 -0.000349697 0.000895392 -0.000361361 14 6 0.000584734 0.000035214 0.001223397 15 1 0.000404046 -0.000296421 0.001580194 16 6 0.000583734 -0.000034282 0.001228479 17 1 0.000402910 0.000296266 0.001579798 18 6 0.002663817 -0.001395639 -0.005717717 19 1 0.002126360 0.000803001 0.003456940 20 6 0.002671497 0.001403683 -0.005715814 21 1 0.002128169 -0.000803012 0.003457279 22 1 0.000986266 -0.000529888 -0.001445859 23 1 0.000986985 0.000531104 -0.001447331 ------------------------------------------------------------------- Cartesian Forces: Max 0.053236053 RMS 0.014596585 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000364034 at pt 34 Maximum DWI gradient std dev = 0.032757466 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335131 -0.000315 0.374705 2 6 0 -0.526545 -0.744076 -0.916991 3 6 0 -0.526550 0.744635 -0.916424 4 1 0 -2.197801 -0.000698 1.464256 5 1 0 -0.434658 1.363130 -1.802015 6 1 0 -3.376900 -0.000302 0.026046 7 8 0 -1.676646 1.162659 -0.182374 8 8 0 -1.676418 -1.162807 -0.183176 9 1 0 -0.434161 -1.362131 -1.802778 10 6 0 1.011930 1.333129 0.079559 11 1 0 0.953831 2.422855 0.023629 12 6 0 1.012748 -1.333150 0.079030 13 1 0 0.954802 -2.422811 0.022335 14 6 0 0.725484 0.770579 1.458334 15 1 0 -0.263527 1.155223 1.785313 16 6 0 0.725806 -0.771397 1.457962 17 1 0 -0.263118 -1.156607 1.784557 18 6 0 2.055069 0.677772 -0.698376 19 1 0 2.688474 1.267674 -1.351049 20 6 0 2.055396 -0.676917 -0.698696 21 1 0 2.689047 -1.266185 -1.351717 22 1 0 1.456328 -1.149509 2.196923 23 1 0 1.456000 1.148642 2.197319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.343638 0.000000 3 C 2.343700 1.488711 0.000000 4 H 1.098172 3.002673 3.002705 0.000000 5 H 3.195135 2.287363 1.084091 3.954394 0.000000 6 H 1.098566 3.093064 3.093166 1.859764 3.722572 7 O 1.447912 2.344788 1.426988 2.082401 2.050844 8 O 1.447937 1.426894 2.344820 2.082396 3.246993 9 H 3.195256 1.084041 2.287493 3.954421 2.725261 10 C 3.614969 2.770343 1.924897 3.741504 2.373572 11 H 4.100278 3.620184 2.427273 4.228688 2.526638 12 C 3.615545 1.925744 2.770841 3.741913 3.592108 13 H 4.100769 2.427936 3.620550 4.229028 4.426308 14 C 3.337048 3.082844 2.684723 3.023326 3.510972 15 H 2.759823 3.313452 2.745386 2.276103 3.597420 16 C 3.337266 2.685057 3.082930 3.023491 4.065751 17 H 2.760059 2.745530 3.313520 2.276339 4.386570 18 C 4.570028 2.955364 2.591673 4.819150 2.808287 19 H 5.461010 3.817316 3.286161 5.780173 3.156967 20 C 4.570197 2.592023 2.955446 4.819265 3.402863 21 H 5.461257 3.286582 3.817453 5.780351 4.107749 22 H 4.360766 3.713842 4.148797 3.899901 5.087307 23 H 4.360584 4.148710 3.713370 3.899824 4.428913 6 7 8 9 10 6 H 0.000000 7 O 2.070454 0.000000 8 O 2.070467 2.325466 0.000000 9 H 3.722753 3.247159 2.050864 0.000000 10 C 4.587236 2.706679 3.677763 3.591490 0.000000 11 H 4.962552 2.924028 4.451736 4.425880 1.092706 12 C 4.587843 3.678347 2.707283 2.373940 2.666279 13 H 4.963084 4.452192 2.924579 2.526915 3.756810 14 C 4.413079 2.935281 3.493089 4.065475 1.516421 15 H 3.758104 2.422550 3.353278 4.386409 2.137297 16 C 4.413294 3.493286 2.935509 3.510971 2.531974 17 H 3.758330 3.353486 2.422690 3.597286 3.275904 18 C 5.521853 3.798298 4.192511 3.402525 1.456988 19 H 6.347671 4.520078 5.130638 4.107407 2.204932 20 C 5.522037 4.192703 3.798458 2.808275 2.394741 21 H 6.347946 5.130879 4.520338 3.157071 3.408476 22 H 5.421575 4.563190 3.934355 4.429082 3.293055 23 H 5.421385 3.934031 4.563069 5.086990 2.171667 11 12 13 14 15 11 H 0.000000 12 C 3.756876 0.000000 13 H 4.845666 1.092673 0.000000 14 C 2.200122 2.531932 3.508906 0.000000 15 H 2.488450 3.276016 4.170700 1.110409 0.000000 16 C 3.508925 1.516362 2.200143 1.541977 2.190389 17 H 4.170657 2.137247 2.488378 2.190389 2.311830 18 C 2.186169 2.394702 3.368030 2.535312 3.431116 19 H 2.496632 3.408441 4.302498 3.463101 4.308564 20 C 3.368053 1.456919 2.186170 2.918337 3.860626 21 H 4.302508 2.204881 2.496680 3.987528 4.941849 22 H 4.211591 2.171625 2.569369 2.183206 2.905016 23 H 2.569186 3.292858 4.211535 1.105750 1.768210 16 17 18 19 20 16 C 0.000000 17 H 1.110415 0.000000 18 C 2.918360 3.860556 0.000000 19 H 3.987533 4.941767 1.084052 0.000000 20 C 2.535331 3.431056 1.354689 2.146576 0.000000 21 H 3.463153 4.308538 2.146567 2.533859 1.084061 22 H 1.105755 1.768217 3.475659 4.466438 2.994467 23 H 2.183205 2.905153 2.994270 3.758202 3.475462 21 22 23 21 H 0.000000 22 H 3.758464 0.000000 23 H 4.466257 2.298151 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9216053 1.1167817 1.0381275 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3617725025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000034 0.000000 0.000100 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424507940824E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004658365 0.000000783 -0.002545516 2 6 0.044578193 -0.019445450 0.033855272 3 6 0.044558724 0.019423662 0.033857090 4 1 0.000054903 0.000000096 -0.000135807 5 1 -0.002751038 -0.002958396 -0.001631748 6 1 0.000397151 0.000000270 -0.000332279 7 8 0.002060434 -0.001825416 -0.002655848 8 8 0.002057964 0.001827470 -0.002655894 9 1 -0.002754872 0.002959397 -0.001634458 10 6 -0.053943126 -0.013194452 -0.025942458 11 1 -0.000402292 -0.000508497 -0.000350919 12 6 -0.053959036 0.013200555 -0.025939581 13 1 -0.000405618 0.000508992 -0.000352641 14 6 0.000737174 0.000017795 0.001099749 15 1 0.000390605 -0.000243887 0.001480775 16 6 0.000735634 -0.000016631 0.001104175 17 1 0.000389558 0.000243795 0.001480494 18 6 0.003424106 -0.005953997 -0.006115070 19 1 0.002380730 0.000987544 0.003132309 20 6 0.003428527 0.005962678 -0.006110812 21 1 0.002382678 -0.000987413 0.003132368 22 1 0.000990290 -0.000496864 -0.001368995 23 1 0.000990946 0.000497966 -0.001370206 ------------------------------------------------------------------- Cartesian Forces: Max 0.053959036 RMS 0.014670157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000031167 Magnitude of corrector gradient = 0.1219144648 Magnitude of analytic gradient = 0.1218594751 Magnitude of difference = 0.0006206694 Angle between gradients (degrees)= 0.2906 Pt 2 Step number 2 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000296181 at pt 37 Maximum DWI gradient std dev = 0.056401414 at pt 28 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.77159 NET REACTION COORDINATE UP TO THIS POINT = 1.54445 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330191 -0.000315 0.372144 2 6 0 -0.484649 -0.760312 -0.884160 3 6 0 -0.484686 0.760843 -0.883601 4 1 0 -2.196863 -0.000697 1.462587 5 1 0 -0.457228 1.331701 -1.815405 6 1 0 -3.371797 -0.000299 0.021892 7 8 0 -1.674483 1.161338 -0.184310 8 8 0 -1.674257 -1.161486 -0.185112 9 1 0 -0.456775 -1.330693 -1.816194 10 6 0 0.961143 1.320187 0.054073 11 1 0 0.945256 2.416492 0.018058 12 6 0 0.961929 -1.320195 0.053536 13 1 0 0.946184 -2.416438 0.016741 14 6 0 0.725714 0.770491 1.458485 15 1 0 -0.258080 1.153016 1.804000 16 6 0 0.726034 -0.771307 1.458116 17 1 0 -0.257681 -1.154400 1.803247 18 6 0 2.056927 0.673369 -0.703215 19 1 0 2.715213 1.279301 -1.314185 20 6 0 2.057258 -0.672506 -0.703531 21 1 0 2.715809 -1.277812 -1.314849 22 1 0 1.469954 -1.155601 2.177654 23 1 0 1.469628 1.154748 2.178043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.358372 0.000000 3 C 2.358421 1.521155 0.000000 4 H 1.098563 3.002651 3.002681 0.000000 5 H 3.172952 2.290085 1.093111 3.942948 0.000000 6 H 1.098917 3.119963 3.120042 1.859051 3.693859 7 O 1.445349 2.366059 1.437019 2.082180 2.042352 8 O 1.445372 1.436932 2.366075 2.082177 3.217917 9 H 3.173077 1.093068 2.290203 3.942994 2.662394 10 C 3.560586 2.701679 1.811772 3.701574 2.346669 11 H 4.085937 3.598709 2.366198 4.219286 2.550552 12 C 3.561130 1.812548 2.702154 3.701955 3.541116 13 H 4.086391 2.366782 3.599044 4.219600 4.401690 14 C 3.333592 3.048987 2.636386 3.022616 3.525998 15 H 2.770204 3.307319 2.725500 2.281775 3.629281 16 C 3.333808 2.636690 3.049093 3.022778 4.066779 17 H 2.770427 2.725615 3.307391 2.281997 4.394901 18 C 4.566952 2.923660 2.549506 4.820767 2.826896 19 H 5.471492 3.818908 3.270100 5.785961 3.212219 20 C 4.567125 2.549829 2.923763 4.820886 3.402316 21 H 5.471751 3.270509 3.819064 5.786149 4.138632 22 H 4.362987 3.653961 4.106660 3.910329 5.083819 23 H 4.362805 4.106548 3.653514 3.910254 4.437535 6 7 8 9 10 6 H 0.000000 7 O 2.067074 0.000000 8 O 2.067086 2.322824 0.000000 9 H 3.694030 3.218086 2.042381 0.000000 10 C 4.529799 2.651148 3.627842 3.540558 0.000000 11 H 4.947508 2.911940 4.439036 4.401314 1.097012 12 C 4.530376 3.628394 2.651719 2.347067 2.640382 13 H 4.948000 4.439459 2.912449 2.550840 3.736841 14 C 4.409933 2.934703 3.491963 4.066544 1.526422 15 H 3.768458 2.441238 3.364378 4.394780 2.139321 16 C 4.410148 3.492157 2.934933 3.526054 2.530012 17 H 3.768672 3.364573 2.441374 3.629197 3.266300 18 C 5.518210 3.798788 4.190090 3.402011 1.480743 19 H 6.361931 4.534309 5.147785 4.138307 2.224986 20 C 5.518400 4.190282 3.798955 2.826940 2.397135 21 H 6.362221 5.148032 4.534591 3.212387 3.420876 22 H 5.424443 4.564489 3.933034 4.437765 3.301213 23 H 5.424252 3.932708 4.564367 5.083539 2.190245 11 12 13 14 15 11 H 0.000000 12 C 3.736892 0.000000 13 H 4.832930 1.096973 0.000000 14 C 2.198260 2.529950 3.504819 0.000000 15 H 2.496793 3.266392 4.169598 1.110655 0.000000 16 C 3.504838 1.526358 2.198291 1.541799 2.188866 17 H 4.169559 2.139258 2.496724 2.188866 2.307416 18 C 2.189640 2.397079 3.361398 2.540573 3.446076 19 H 2.490145 3.420825 4.308052 3.450318 4.310393 20 C 3.361420 1.480675 2.189652 2.920542 3.870533 21 H 4.308060 2.224942 2.490216 3.980880 4.947742 22 H 4.207019 2.190218 2.556089 2.186533 2.907822 23 H 2.555876 3.301004 4.206969 1.104004 1.767735 16 17 18 19 20 16 C 0.000000 17 H 1.110662 0.000000 18 C 2.920568 3.870465 0.000000 19 H 3.980889 4.947664 1.083410 0.000000 20 C 2.540598 3.446026 1.345875 2.148337 0.000000 21 H 3.450375 4.310382 2.148331 2.557113 1.083418 22 H 1.104008 1.767740 3.462524 4.435353 2.979854 23 H 2.186530 2.907960 2.979647 3.709804 3.462316 21 22 23 21 H 0.000000 22 H 3.710076 0.000000 23 H 4.435156 2.310348 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9371975 1.1289371 1.0467970 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.1873151136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000408 0.000000 0.000324 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704682203410E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-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=9.84D-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=4.55D-05 Max=5.46D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.33D-06 Max=1.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.25D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.61D-07 Max=3.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=5.08D-08 Max=3.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.01D-09 Max=7.34D-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 0.006029812 -0.000000158 -0.002962057 2 6 0.042356945 -0.014539674 0.033604480 3 6 0.042304208 0.014499501 0.033583411 4 1 0.000111501 0.000000158 -0.000173453 5 1 -0.001276860 -0.003541156 0.000568917 6 1 0.000508907 0.000000101 -0.000411750 7 8 0.004453912 -0.001936686 -0.002896244 8 8 0.004452617 0.001937772 -0.002894395 9 1 -0.001280923 0.003542618 0.000570610 10 6 -0.051257179 -0.013795552 -0.027631992 11 1 -0.001089234 -0.000885317 -0.000635211 12 6 -0.051316876 0.013820672 -0.027656463 13 1 -0.001093239 0.000886313 -0.000637090 14 6 -0.000336533 -0.000116139 -0.000862893 15 1 0.000710199 -0.000166401 0.001839864 16 6 -0.000339616 0.000119157 -0.000860375 17 1 0.000709399 0.000166562 0.001840749 18 6 -0.000102665 -0.001474448 -0.003847539 19 1 0.001932893 0.000810689 0.003916478 20 6 -0.000098221 0.001481648 -0.003844372 21 1 0.001934649 -0.000811122 0.003917433 22 1 0.001343261 -0.000567666 -0.002264041 23 1 0.001343044 0.000569128 -0.002264067 ------------------------------------------------------------------- Cartesian Forces: Max 0.051316876 RMS 0.014077323 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= -0.0041602100 Current lowest Hessian eigenvalue = 0.0006407499 Pt 3 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000142726 at pt 27 Maximum DWI gradient std dev = 0.013562519 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330071 -0.000315 0.372095 2 6 0 -0.484725 -0.760049 -0.884157 3 6 0 -0.484763 0.760579 -0.883600 4 1 0 -2.196829 -0.000697 1.462540 5 1 0 -0.456693 1.330283 -1.813462 6 1 0 -3.371702 -0.000299 0.021828 7 8 0 -1.674359 1.161321 -0.184333 8 8 0 -1.674132 -1.161469 -0.185135 9 1 0 -0.456240 -1.329274 -1.814246 10 6 0 0.961314 1.320082 0.053866 11 1 0 0.944952 2.416052 0.017911 12 6 0 0.962097 -1.320089 0.053328 13 1 0 0.945881 -2.415998 0.016595 14 6 0 0.725653 0.770490 1.458388 15 1 0 -0.257773 1.153040 1.804292 16 6 0 0.725973 -0.771305 1.458019 17 1 0 -0.257374 -1.154424 1.803539 18 6 0 2.056637 0.673772 -0.703058 19 1 0 2.714790 1.279210 -1.313049 20 6 0 2.056969 -0.672909 -0.703374 21 1 0 2.715385 -1.277722 -1.313712 22 1 0 1.470150 -1.155728 2.176872 23 1 0 1.469825 1.154876 2.177261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.358107 0.000000 3 C 2.358153 1.520628 0.000000 4 H 1.098555 3.002483 3.002513 0.000000 5 H 3.171229 2.287768 1.090869 3.941036 0.000000 6 H 1.098946 3.119722 3.119800 1.859026 3.692697 7 O 1.445327 2.365724 1.436909 2.082175 2.040911 8 O 1.445350 1.436823 2.365738 2.082171 3.215965 9 H 3.171349 1.090822 2.287881 3.941078 2.659557 10 C 3.560608 2.701456 1.811912 3.701714 2.344731 11 H 4.085346 3.597960 2.365882 4.218817 2.549006 12 C 3.561149 1.812682 2.701928 3.702093 3.538692 13 H 4.085800 2.366464 3.598296 4.219131 4.398971 14 C 3.333410 3.048784 2.636307 3.022524 3.523679 15 H 2.770529 3.307442 2.725860 2.282070 3.627551 16 C 3.333626 2.636609 3.048890 3.022686 4.064230 17 H 2.770753 2.725974 3.307515 2.282291 4.392743 18 C 4.566569 2.923553 2.549284 4.820446 2.825037 19 H 5.470604 3.818300 3.269640 5.784985 3.211125 20 C 4.566742 2.549604 2.923657 4.820565 3.400525 21 H 5.470863 3.270047 3.818457 5.785173 4.136849 22 H 4.362784 3.653491 4.106143 3.910385 5.080920 23 H 4.362602 4.106030 3.653047 3.910310 4.434874 6 7 8 9 10 6 H 0.000000 7 O 2.067085 0.000000 8 O 2.067097 2.322790 0.000000 9 H 3.692866 3.216130 2.040937 0.000000 10 C 4.529841 2.651172 3.627781 3.538134 0.000000 11 H 4.946946 2.911364 4.438410 4.398591 1.096681 12 C 4.530414 3.628330 2.651741 2.345122 2.640172 13 H 4.947438 4.438833 2.911873 2.549292 3.736298 14 C 4.409778 2.934509 3.491791 4.063990 1.526522 15 H 3.768809 2.441601 3.364646 4.392617 2.139641 16 C 4.409993 3.491985 2.934738 3.523730 2.530006 17 H 3.769023 3.364841 2.441737 3.627463 3.266456 18 C 5.517853 3.798304 4.189868 3.400218 1.479995 19 H 6.361165 4.533489 5.147012 4.136522 2.223692 20 C 5.518042 4.190061 3.798471 2.825079 2.397058 21 H 6.361455 5.147260 4.533770 3.211293 3.419886 22 H 5.424276 4.564203 3.932636 4.435101 3.300864 23 H 5.424085 3.932310 4.564081 5.080635 2.189676 11 12 13 14 15 11 H 0.000000 12 C 3.736348 0.000000 13 H 4.832050 1.096644 0.000000 14 C 2.197940 2.529945 3.504422 0.000000 15 H 2.496578 3.266546 4.169253 1.110460 0.000000 16 C 3.504441 1.526459 2.197971 1.541795 2.188781 17 H 4.169215 2.139578 2.496510 2.188781 2.307464 18 C 2.188876 2.397002 3.361303 2.540221 3.445721 19 H 2.489214 3.419835 4.307151 3.449105 4.309276 20 C 3.361326 1.479927 2.188888 2.920448 3.870466 21 H 4.307159 2.223649 2.489284 3.979792 4.946738 22 H 4.206490 2.189651 2.555374 2.186506 2.907739 23 H 2.555161 3.300656 4.206439 1.103776 1.767400 16 17 18 19 20 16 C 0.000000 17 H 1.110466 0.000000 18 C 2.920475 3.870398 0.000000 19 H 3.979802 4.946661 1.082501 0.000000 20 C 2.540246 3.445671 1.346681 2.148302 0.000000 21 H 3.449161 4.309264 2.148295 2.556932 1.082508 22 H 1.103780 1.767405 3.461941 4.433689 2.978806 23 H 2.186503 2.907877 2.978599 3.707784 3.461732 21 22 23 21 H 0.000000 22 H 3.708054 0.000000 23 H 4.433491 2.310604 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9375993 1.1291536 1.0469363 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2232898126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000009 0.000000 0.000055 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704767511270E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005953219 -0.000000285 -0.002917933 2 6 0.042372228 -0.014357703 0.034324946 3 6 0.042320752 0.014318787 0.034302589 4 1 0.000114941 0.000000158 -0.000167147 5 1 -0.001272533 -0.002945947 -0.000393557 6 1 0.000517157 0.000000087 -0.000410521 7 8 0.004352576 -0.001910852 -0.002809514 8 8 0.004351084 0.001911702 -0.002807390 9 1 -0.001276044 0.002946651 -0.000394024 10 6 -0.051565439 -0.013749096 -0.027295875 11 1 -0.001093573 -0.000687152 -0.000636907 12 6 -0.051624485 0.013773248 -0.027319446 13 1 -0.001097688 0.000688417 -0.000639005 14 6 -0.000278515 -0.000169536 -0.000940765 15 1 0.000634085 -0.000134405 0.001829134 16 6 -0.000281814 0.000172721 -0.000938462 17 1 0.000633294 0.000134532 0.001830029 18 6 -0.000010888 -0.002695118 -0.003793277 19 1 0.002212917 0.001022354 0.003628879 20 6 -0.000007128 0.002702692 -0.003789794 21 1 0.002214821 -0.001022653 0.003629613 22 1 0.001415632 -0.000583427 -0.002145856 23 1 0.001415403 0.000584823 -0.002145716 ------------------------------------------------------------------- Cartesian Forces: Max 0.051624485 RMS 0.014132997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001828 Magnitude of corrector gradient = 0.1173876538 Magnitude of analytic gradient = 0.1173974931 Magnitude of difference = 0.0000790096 Angle between gradients (degrees)= 0.0383 Pt 3 Step number 2 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000150058 at pt 21 Maximum DWI gradient std dev = 0.024189959 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.77220 NET REACTION COORDINATE UP TO THIS POINT = 2.31665 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323468 -0.000316 0.369061 2 6 0 -0.444197 -0.772277 -0.850192 3 6 0 -0.444305 0.772758 -0.849671 4 1 0 -2.194916 -0.000694 1.460408 5 1 0 -0.464419 1.297598 -1.815103 6 1 0 -3.364729 -0.000301 0.016443 7 8 0 -1.670181 1.159941 -0.186436 8 8 0 -1.669955 -1.160089 -0.187234 9 1 0 -0.463994 -1.296593 -1.815879 10 6 0 0.911187 1.306677 0.026902 11 1 0 0.928360 2.407950 0.008797 12 6 0 0.911884 -1.306649 0.026323 13 1 0 0.929231 -2.407873 0.007451 14 6 0 0.725063 0.770270 1.456392 15 1 0 -0.248895 1.152457 1.827693 16 6 0 0.725377 -0.771082 1.456022 17 1 0 -0.248504 -1.153837 1.826961 18 6 0 2.055151 0.671665 -0.705782 19 1 0 2.740680 1.291721 -1.268030 20 6 0 2.055482 -0.670794 -0.706095 21 1 0 2.741295 -1.290240 -1.268680 22 1 0 1.489678 -1.162508 2.147660 23 1 0 1.489342 1.161670 2.148067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.369421 0.000000 3 C 2.369431 1.545035 0.000000 4 H 1.098892 2.999871 2.999889 0.000000 5 H 3.148209 2.283823 1.099055 3.925450 0.000000 6 H 1.099348 3.142692 3.142714 1.858359 3.667548 7 O 1.442760 2.382661 1.446570 2.081949 2.031101 8 O 1.442781 1.446511 2.382633 2.081948 3.184887 9 H 3.148323 1.099023 2.283891 3.925494 2.594191 10 C 3.505467 2.632187 1.700238 3.662245 2.298990 11 H 4.062502 3.568699 2.301093 4.202808 2.549378 12 C 3.505920 1.700820 2.632594 3.662558 3.473782 13 H 4.062897 2.301528 3.568987 4.203081 4.358266 14 C 3.327106 3.011137 2.585605 3.020047 3.520742 15 H 2.785740 3.303606 2.711206 2.291649 3.652052 16 C 3.327314 2.585832 3.011282 3.020204 4.049112 17 H 2.785957 2.711278 3.303705 2.291860 4.395542 18 C 4.558415 2.890079 2.505634 4.817418 2.823228 19 H 5.476771 3.818130 3.253994 5.785743 3.251459 20 C 4.558586 2.505885 2.890224 4.817536 3.384431 21 H 5.477036 3.254348 3.818321 5.785934 4.155970 22 H 4.365110 3.588770 4.058268 3.924075 5.057085 23 H 4.364928 4.058112 3.588409 3.923994 4.420676 6 7 8 9 10 6 H 0.000000 7 O 2.063689 0.000000 8 O 2.063699 2.320030 0.000000 9 H 3.667703 3.185048 2.031123 0.000000 10 C 4.471215 2.594322 3.576743 3.473324 0.000000 11 H 4.922433 2.889301 4.418209 4.357950 1.101555 12 C 4.471696 3.577205 2.594799 2.299315 2.613327 13 H 4.922863 4.418578 2.889746 2.549618 3.714645 14 C 4.403821 2.930515 3.487679 4.048893 1.538121 15 H 3.783900 2.465122 3.380416 4.395422 2.147656 16 C 4.404028 3.487867 2.930740 3.520810 2.528634 17 H 3.784109 3.380607 2.465268 3.651999 3.261783 18 C 5.508924 3.792919 4.183375 3.384146 1.499573 19 H 6.371438 4.543447 5.160736 4.155652 2.241454 20 C 5.509112 4.183564 3.793087 2.823297 2.399393 21 H 6.371736 5.160985 4.543742 3.251668 3.431006 22 H 5.427530 4.563604 3.928743 4.420912 3.305925 23 H 5.427339 3.928421 4.563481 5.056822 2.203323 11 12 13 14 15 11 H 0.000000 12 C 3.714677 0.000000 13 H 4.815822 1.101522 0.000000 14 C 2.195188 2.528556 3.498815 0.000000 15 H 2.504112 3.261832 4.168598 1.110192 0.000000 16 C 3.498843 1.538069 2.195222 1.541352 2.188001 17 H 4.168579 2.147591 2.504052 2.188000 2.306295 18 C 2.189741 2.399325 3.355584 2.540443 3.458076 19 H 2.482088 3.430943 4.312214 3.428862 4.305864 20 C 3.355613 1.499521 2.189756 2.919423 3.880011 21 H 4.312225 2.241438 2.482175 3.966977 4.949297 22 H 4.199759 2.203337 2.538805 2.190461 2.912744 23 H 2.538580 3.305731 4.199714 1.102602 1.767539 16 17 18 19 20 16 C 0.000000 17 H 1.110199 0.000000 18 C 2.919454 3.879957 0.000000 19 H 3.966996 4.949237 1.081917 0.000000 20 C 2.540469 3.458042 1.342459 2.153307 0.000000 21 H 3.428914 4.305868 2.153304 2.581961 1.081922 22 H 1.102603 1.767541 3.438906 4.388073 2.950565 23 H 2.190456 2.912867 2.950372 3.640395 3.438703 21 22 23 21 H 0.000000 22 H 3.640637 0.000000 23 H 4.387871 2.324178 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9570759 1.1436675 1.0569041 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3320582726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000792 0.000000 0.000560 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948068134815E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=2.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.34D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.37D-06 Max=6.07D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.52D-07 Max=1.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.06D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.78D-09 Max=3.50D-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 0.006525915 -0.000002073 -0.002817537 2 6 0.030049576 -0.007890569 0.026382794 3 6 0.029975552 0.007840196 0.026338946 4 1 0.000179970 0.000000342 -0.000184237 5 1 -0.000021911 -0.002754946 0.000929551 6 1 0.000579673 -0.000000339 -0.000433227 7 8 0.006270768 -0.001610784 -0.002530008 8 8 0.006273258 0.001607640 -0.002524993 9 1 -0.000023025 0.002754210 0.000933855 10 6 -0.038639478 -0.009911911 -0.021126942 11 1 -0.001448430 -0.000675447 -0.000759791 12 6 -0.038738190 0.009953548 -0.021177700 13 1 -0.001453110 0.000677760 -0.000762067 14 6 -0.000774638 -0.000146308 -0.002613282 15 1 0.000945618 0.000002408 0.001759858 16 6 -0.000781953 0.000151789 -0.002617522 17 1 0.000945598 -0.000001854 0.001761874 18 6 -0.002670276 -0.000273648 -0.001518387 19 1 0.001300955 0.000583118 0.003912009 20 6 -0.002674927 0.000280102 -0.001516811 21 1 0.001301183 -0.000584317 0.003913902 22 1 0.001439462 -0.000417266 -0.002676615 23 1 0.001438408 0.000418349 -0.002673669 ------------------------------------------------------------------- Cartesian Forces: Max 0.038738190 RMS 0.010541332 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000162597 at pt 28 Maximum DWI gradient std dev = 0.012497508 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.77223 NET REACTION COORDINATE UP TO THIS POINT = 3.08888 # 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 -2.313207 -0.000323 0.365041 2 6 0 -0.408273 -0.779932 -0.816451 3 6 0 -0.408496 0.780335 -0.816010 4 1 0 -2.190403 -0.000686 1.457240 5 1 0 -0.459522 1.260429 -1.810048 6 1 0 -3.353548 -0.000314 0.008417 7 8 0 -1.662245 1.158641 -0.188858 8 8 0 -1.662013 -1.158799 -0.189647 9 1 0 -0.459095 -1.259470 -1.810760 10 6 0 0.861803 1.295353 0.000505 11 1 0 0.900831 2.400678 -0.005052 12 6 0 0.862325 -1.295251 -0.000165 13 1 0 0.901602 -2.400548 -0.006448 14 6 0 0.724302 0.770053 1.451090 15 1 0 -0.232383 1.155094 1.859387 16 6 0 0.724599 -0.770851 1.450705 17 1 0 -0.231990 -1.156462 1.858705 18 6 0 2.048892 0.670843 -0.705428 19 1 0 2.767199 1.305645 -1.204802 20 6 0 2.049203 -0.669961 -0.705741 21 1 0 2.767801 -1.304197 -1.205421 22 1 0 1.520204 -1.168346 2.101907 23 1 0 1.519832 1.167517 2.102401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.373287 0.000000 3 C 2.373232 1.560267 0.000000 4 H 1.099081 2.992137 2.992131 0.000000 5 H 3.123564 2.270008 1.105082 3.906601 0.000000 6 H 1.099768 3.156400 3.156331 1.857954 3.643031 7 O 1.440053 2.392569 1.452006 2.081497 2.021177 8 O 1.440069 1.451995 2.392462 2.081504 3.150293 9 H 3.123667 1.105074 2.269999 3.906634 2.519900 10 C 3.448528 2.566577 1.595493 3.621844 2.241700 11 H 4.028872 3.533893 2.235509 4.178585 2.531549 12 C 3.448799 1.595711 2.566836 3.622026 3.399184 13 H 4.029154 2.235682 3.534086 4.178782 4.302137 14 C 3.316541 2.971014 2.534379 3.014893 3.503845 15 H 2.810318 3.306868 2.707251 2.308981 3.677967 16 C 3.316722 2.534458 2.971208 3.015035 4.020044 17 H 2.810543 2.707270 3.307028 2.309193 4.399191 18 C 4.541396 2.855649 2.462311 4.806215 2.803559 19 H 5.475443 3.818909 3.242244 5.776745 3.283306 20 C 4.541543 2.462425 2.855837 4.806316 3.352552 21 H 5.475680 3.242467 3.819133 5.776909 4.166352 22 H 4.367610 3.519474 4.003933 3.943048 5.012151 23 H 4.367431 4.003729 3.519301 3.942940 4.385628 6 7 8 9 10 6 H 0.000000 7 O 2.059757 0.000000 8 O 2.059758 2.317440 0.000000 9 H 3.643177 3.150460 2.021176 0.000000 10 C 4.409988 2.534830 3.525431 3.398907 0.000000 11 H 4.885149 2.854085 4.390002 4.301937 1.106028 12 C 4.410274 3.525712 2.535115 2.241804 2.590604 13 H 4.885453 4.390263 2.854405 2.531619 3.696122 14 C 4.393590 2.921650 3.479510 4.019833 1.548884 15 H 3.808245 2.497965 3.405361 4.399034 2.161564 16 C 4.393769 3.479675 2.921845 3.503860 2.528063 17 H 3.808460 3.405561 2.498143 3.677929 3.265071 18 C 5.490572 3.778535 4.169465 3.352293 1.515762 19 H 6.375027 4.546837 5.169327 4.166050 2.254641 20 C 5.490734 4.169628 3.778682 2.803595 2.402324 21 H 6.375297 5.169552 4.547108 3.283487 3.441619 22 H 5.431432 4.559655 3.921456 4.385759 3.304421 23 H 5.431246 3.921169 4.559536 5.011910 2.206198 11 12 13 14 15 11 H 0.000000 12 C 3.696132 0.000000 13 H 4.801226 1.106013 0.000000 14 C 2.193273 2.527978 3.494076 0.000000 15 H 2.512327 3.265043 4.172512 1.109148 0.000000 16 C 3.494121 1.548866 2.193294 1.540905 2.189087 17 H 4.172544 2.161524 2.512285 2.189089 2.311557 18 C 2.191096 2.402261 3.352356 2.532775 3.466553 19 H 2.474232 3.441562 4.318839 3.393235 4.290619 20 C 3.352394 1.515751 2.191102 2.912202 3.887974 21 H 4.318860 2.254675 2.474312 3.941503 4.943911 22 H 4.190565 2.206267 2.519157 2.194177 2.920402 23 H 2.518969 3.304288 4.190530 1.102294 1.769030 16 17 18 19 20 16 C 0.000000 17 H 1.109155 0.000000 18 C 2.912240 3.887962 0.000000 19 H 3.941544 4.943904 1.080885 0.000000 20 C 2.532787 3.466541 1.340804 2.160463 0.000000 21 H 3.393248 4.290622 2.160463 2.609841 1.080887 22 H 1.102294 1.769031 3.397536 4.313925 2.900192 23 H 2.194168 2.920471 2.900085 3.537314 3.397384 21 22 23 21 H 0.000000 22 H 3.537424 0.000000 23 H 4.313754 2.335863 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9801973 1.1618506 1.0687794 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7821926241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.001349 0.000000 0.000790 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109788853211 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=9.22D-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=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.00D-06 Max=5.62D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.07D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.63D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005470826 -0.000005281 -0.001971552 2 6 0.007646925 -0.000137517 0.009433558 3 6 0.007621511 0.000111778 0.009410214 4 1 0.000242192 0.000000422 -0.000149235 5 1 0.000336387 -0.001609785 0.000583650 6 1 0.000509218 -0.000000864 -0.000336117 7 8 0.005939261 -0.000602076 -0.001433872 8 8 0.005944783 0.000591388 -0.001424384 9 1 0.000336536 0.001606783 0.000587205 10 6 -0.014585330 -0.001346899 -0.006935499 11 1 -0.001164306 -0.000093721 -0.000553099 12 6 -0.014650348 0.001376965 -0.006967226 13 1 -0.001168457 0.000095599 -0.000555060 14 6 0.000065713 0.000128625 -0.002803236 15 1 0.001113456 0.000096847 0.001142757 16 6 0.000053992 -0.000120640 -0.002814410 17 1 0.001114904 -0.000095736 0.001144700 18 6 -0.003553665 0.000508411 0.001007447 19 1 0.000192521 -0.000052614 0.003124998 20 6 -0.003572321 -0.000502667 0.001004335 21 1 0.000189241 0.000050453 0.003127283 22 1 0.000958670 0.000022631 -0.002314583 23 1 0.000958291 -0.000022102 -0.002307873 ------------------------------------------------------------------- Cartesian Forces: Max 0.014650348 RMS 0.003848550 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000200168 at pt 28 Maximum DWI gradient std dev = 0.030690263 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312566 -0.000323 0.364805 2 6 0 -0.409558 -0.779173 -0.816752 3 6 0 -0.409775 0.779577 -0.816308 4 1 0 -2.190004 -0.000685 1.456998 5 1 0 -0.459142 1.258264 -1.809689 6 1 0 -3.352833 -0.000315 0.007950 7 8 0 -1.661724 1.158598 -0.188992 8 8 0 -1.661491 -1.158757 -0.189780 9 1 0 -0.458716 -1.257309 -1.810397 10 6 0 0.862320 1.296068 0.001031 11 1 0 0.899495 2.401193 -0.005617 12 6 0 0.862844 -1.295966 0.000363 13 1 0 0.900264 -2.401063 -0.007013 14 6 0 0.724391 0.770074 1.450724 15 1 0 -0.230571 1.155401 1.860730 16 6 0 0.724686 -0.770871 1.450338 17 1 0 -0.230177 -1.156769 1.860049 18 6 0 2.048340 0.670987 -0.705182 19 1 0 2.766998 1.305591 -1.200062 20 6 0 2.048648 -0.670105 -0.705495 21 1 0 2.767593 -1.304147 -1.200677 22 1 0 1.521544 -1.168224 2.098621 23 1 0 1.521173 1.167395 2.099125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.371524 0.000000 3 C 2.371473 1.558749 0.000000 4 H 1.099048 2.990981 2.990977 0.000000 5 H 3.122122 2.267053 1.103804 3.905391 0.000000 6 H 1.099773 3.154302 3.154239 1.857932 3.641604 7 O 1.439926 2.391016 1.450710 2.081418 2.020593 8 O 1.439941 1.450695 2.390914 2.081426 3.148291 9 H 3.122224 1.103794 2.267050 3.905424 2.515574 10 C 3.448603 2.567697 1.597821 3.621890 2.241962 11 H 4.027633 3.533594 2.236302 4.177710 2.531177 12 C 3.448875 1.598048 2.567954 3.622074 3.398238 13 H 4.027912 2.236479 3.533784 4.177905 4.299802 14 C 3.315997 2.971103 2.534927 3.014598 3.502766 15 H 2.812151 3.308100 2.709224 2.310608 3.678967 16 C 3.316176 2.535010 2.971292 3.014738 4.018285 17 H 2.812377 2.709248 3.308259 2.310822 4.399066 18 C 4.540158 2.855989 2.463021 4.805177 2.802195 19 H 5.473225 3.818857 3.242814 5.773923 3.283575 20 C 4.540302 2.463138 2.856169 4.805275 3.350651 21 H 5.473455 3.243036 3.819073 5.774081 4.165173 22 H 4.366979 3.518510 4.002591 3.943401 5.008577 23 H 4.366805 4.002397 3.518339 3.943294 4.382776 6 7 8 9 10 6 H 0.000000 7 O 2.059543 0.000000 8 O 2.059544 2.317356 0.000000 9 H 3.641749 3.148459 2.020590 0.000000 10 C 4.410008 2.534917 3.525932 3.397962 0.000000 11 H 4.883617 2.852632 4.389283 4.299605 1.105770 12 C 4.410295 3.526214 2.535202 2.242067 2.592034 13 H 4.883917 4.389543 2.852949 2.531243 3.697334 14 C 4.393045 2.921157 3.479091 4.018076 1.548323 15 H 3.810117 2.499914 3.406971 4.398909 2.161639 16 C 4.393222 3.479254 2.921350 3.502778 2.528175 17 H 3.810333 3.407172 2.500093 3.678929 3.265870 18 C 5.489251 3.777405 4.168507 3.350396 1.515291 19 H 6.373148 4.545046 5.167707 4.164876 2.251780 20 C 5.489410 4.168668 3.777549 2.802229 2.402580 21 H 6.373411 5.167927 4.545310 3.283751 3.440245 22 H 5.430881 4.558560 3.920278 4.382897 3.302604 23 H 5.430699 3.919998 4.558445 5.008344 2.202871 11 12 13 14 15 11 H 0.000000 12 C 3.697345 0.000000 13 H 4.802255 1.105755 0.000000 14 C 2.193659 2.528090 3.494572 0.000000 15 H 2.512429 3.265842 4.173211 1.108393 0.000000 16 C 3.494617 1.548302 2.193678 1.540945 2.188941 17 H 4.173243 2.161598 2.512387 2.188942 2.312170 18 C 2.191540 2.402519 3.353059 2.531915 3.465834 19 H 2.472774 3.440191 4.318256 3.389054 4.286774 20 C 3.353096 1.515278 2.191547 2.911538 3.887522 21 H 4.318276 2.251806 2.472847 3.937893 4.940707 22 H 4.189928 2.202928 2.517851 2.193678 2.919886 23 H 2.517673 3.302475 4.189896 1.101431 1.767932 16 17 18 19 20 16 C 0.000000 17 H 1.108397 0.000000 18 C 2.911577 3.887511 0.000000 19 H 3.937937 4.940703 1.078933 0.000000 20 C 2.531925 3.465819 1.341092 2.159629 0.000000 21 H 3.389061 4.286769 2.159629 2.609738 1.078933 22 H 1.101428 1.767929 3.394337 4.307229 2.896382 23 H 2.193670 2.919952 2.896284 3.529279 3.394190 21 22 23 21 H 0.000000 22 H 3.529374 0.000000 23 H 4.307061 2.335619 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805839 1.1623056 1.0689933 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8307243665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000059 0.000000 0.000051 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109833948551 A.U. after 9 cycles NFock= 8 Conv=0.80D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005068800 -0.000004948 -0.001770057 2 6 0.008905765 -0.000778077 0.009970810 3 6 0.008876014 0.000751751 0.009945538 4 1 0.000249048 0.000000310 -0.000127819 5 1 0.000277066 -0.001217387 0.000051800 6 1 0.000471954 -0.000000818 -0.000317025 7 8 0.005432213 -0.000368252 -0.001225970 8 8 0.005436813 0.000357320 -0.001216476 9 1 0.000277136 0.001214840 0.000054154 10 6 -0.015654649 -0.001873548 -0.007653278 11 1 -0.001089465 -0.000063269 -0.000514000 12 6 -0.015722591 0.001903673 -0.007686994 13 1 -0.001093405 0.000065194 -0.000515875 14 6 0.000253224 0.000025546 -0.002949730 15 1 0.000790178 0.000184079 0.001193502 16 6 0.000242188 -0.000016622 -0.002960891 17 1 0.000790514 -0.000183417 0.001195652 18 6 -0.003847967 -0.000124422 0.001597221 19 1 0.000839944 0.000414136 0.002467164 20 6 -0.003866180 0.000129994 0.001594950 21 1 0.000837917 -0.000416106 0.002468376 22 1 0.001263526 -0.000068530 -0.001802992 23 1 0.001261957 0.000068555 -0.001798062 ------------------------------------------------------------------- Cartesian Forces: Max 0.015722591 RMS 0.004086918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000013341 Magnitude of corrector gradient = 0.0338837801 Magnitude of analytic gradient = 0.0339484892 Magnitude of difference = 0.0002508448 Angle between gradients (degrees)= 0.4094 Pt 5 Step number 2 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000167458 at pt 31 Maximum DWI gradient std dev = 0.048534792 at pt 63 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.76853 NET REACTION COORDINATE UP TO THIS POINT = 3.85740 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292171 -0.000360 0.362628 2 6 0 -0.402281 -0.778916 -0.811795 3 6 0 -0.402488 0.779286 -0.811360 4 1 0 -2.166796 -0.000684 1.454472 5 1 0 -0.458186 1.228926 -1.822149 6 1 0 -3.332637 -0.000368 0.005789 7 8 0 -1.648162 1.160774 -0.190181 8 8 0 -1.647913 -1.161014 -0.190905 9 1 0 -0.457856 -1.227993 -1.822847 10 6 0 0.821037 1.301047 -0.016435 11 1 0 0.850438 2.408029 -0.025711 12 6 0 0.821347 -1.300853 -0.017203 13 1 0 0.851025 -2.407823 -0.027161 14 6 0 0.736291 0.771277 1.439014 15 1 0 -0.184673 1.164097 1.912959 16 6 0 0.736522 -0.771996 1.438572 17 1 0 -0.184304 -1.165366 1.912340 18 6 0 2.032638 0.671258 -0.682220 19 1 0 2.799481 1.311125 -1.098314 20 6 0 2.032817 -0.670367 -0.682589 21 1 0 2.799843 -1.309788 -1.099015 22 1 0 1.587088 -1.161738 2.028015 23 1 0 1.586697 1.160929 2.028727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.357351 0.000000 3 C 2.357329 1.558202 0.000000 4 H 1.099019 2.975756 2.975757 0.000000 5 H 3.106106 2.248415 1.107688 3.894552 0.000000 6 H 1.099956 3.140313 3.140281 1.859535 3.621462 7 O 1.438255 2.387681 1.443295 2.079146 2.020892 8 O 1.438258 1.443296 2.387637 2.079152 3.128613 9 H 3.106138 1.107694 2.248408 3.894558 2.456919 10 C 3.395499 2.540738 1.549566 3.575642 2.214095 11 H 3.978333 3.513382 2.199971 4.134796 2.515943 12 C 3.395519 1.549535 2.540755 3.575649 3.360776 13 H 3.978378 2.199946 3.513392 4.134827 4.261685 14 C 3.305392 2.960673 2.522115 3.004010 3.503056 15 H 2.863745 3.353645 2.759970 2.344298 3.745670 16 C 3.305459 2.522116 2.960745 3.004069 4.007906 17 H 2.863904 2.760030 3.353776 2.344440 4.444553 18 C 4.499639 2.837010 2.440940 4.759433 2.795468 19 H 5.457038 3.834272 3.258497 5.735980 3.338127 20 C 4.499657 2.440938 2.837038 4.759439 3.333318 21 H 5.457069 3.258514 3.834305 5.735987 4.193178 22 H 4.378465 3.488360 3.973416 3.970975 4.972140 23 H 4.378366 3.973360 3.488352 3.970871 4.360667 6 7 8 9 10 6 H 0.000000 7 O 2.055264 0.000000 8 O 2.055258 2.321788 0.000000 9 H 3.621511 3.128679 2.020880 0.000000 10 C 4.352836 2.479276 3.491118 3.360765 0.000000 11 H 4.826954 2.797445 4.359715 4.261688 1.107411 12 C 4.352859 3.491133 2.479310 2.214050 2.601901 13 H 4.827003 4.359747 2.797506 2.515881 3.709007 14 C 4.382436 2.914035 3.474884 4.007843 1.551183 15 H 3.860434 2.562228 3.460269 4.444431 2.180084 16 C 4.382503 3.474932 2.914114 3.503045 2.534106 17 H 3.860591 3.460405 2.562384 3.745714 3.288477 18 C 5.450745 3.745667 4.140661 3.333279 1.519172 19 H 6.367255 4.541899 5.168576 4.193127 2.254951 20 C 5.450767 4.140671 3.745700 2.795458 2.408038 21 H 6.367298 5.168598 4.541952 3.338147 3.450234 22 H 5.444435 4.558651 3.922861 4.360656 3.291188 23 H 5.444330 3.922737 4.558606 4.972099 2.188277 11 12 13 14 15 11 H 0.000000 12 C 3.709006 0.000000 13 H 4.815852 1.107412 0.000000 14 C 2.199411 2.534074 3.502786 0.000000 15 H 2.525324 3.288401 4.194680 1.107747 0.000000 16 C 3.502808 1.551182 2.199412 1.543274 2.195928 17 H 4.194746 2.180099 2.525325 2.195933 2.329463 18 C 2.201131 2.408048 3.362447 2.488002 3.448813 19 H 2.480413 3.450253 4.332946 3.314547 4.241999 20 C 3.362445 1.519181 2.201130 2.874112 3.875486 21 H 4.332935 2.254959 2.480411 3.876941 4.909116 22 H 4.183740 2.188293 2.513615 2.192561 2.926069 23 H 2.513574 3.291195 4.183763 1.105793 1.775151 16 17 18 19 20 16 C 0.000000 17 H 1.107754 0.000000 18 C 2.874135 3.875534 0.000000 19 H 3.876981 4.909177 1.081948 0.000000 20 C 2.487978 3.448813 1.341625 2.164927 0.000000 21 H 3.314492 4.241963 2.164916 2.620913 1.081941 22 H 1.105805 1.775169 3.302084 4.166398 2.790608 23 H 2.192551 2.926028 2.790677 3.357349 3.302106 21 22 23 21 H 0.000000 22 H 3.357232 0.000000 23 H 4.166405 2.322667 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947879 1.1827859 1.0798850 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0365922569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.002711 0.000000 0.001138 Rot= 1.000000 0.000000 -0.000082 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113468480351 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=9.24D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.91D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.32D-06 Max=6.42D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.26D-06 Max=9.25D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.31D-08 Max=2.40D-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 0.000488702 -0.000001920 0.000389657 2 6 -0.001941929 0.000859702 -0.002176054 3 6 -0.001921955 -0.000849194 -0.002163133 4 1 0.000131037 -0.000000028 0.000027340 5 1 -0.000051812 -0.000062245 0.000083006 6 1 0.000018176 -0.000000165 0.000108340 7 8 -0.000271470 0.000099559 -0.000029543 8 8 -0.000271733 -0.000105278 -0.000024614 9 1 -0.000052759 0.000062635 0.000082400 10 6 0.001518175 0.001025969 0.001002679 11 1 -0.000066256 0.000019801 0.000008291 12 6 0.001533070 -0.001030136 0.001013408 13 1 -0.000066350 -0.000020594 0.000008752 14 6 0.000806318 0.000626067 0.000453684 15 1 0.001235916 -0.000314001 -0.000403962 16 6 0.000804087 -0.000625120 0.000453560 17 1 0.001239073 0.000315791 -0.000405853 18 6 0.000789189 0.000983254 0.000582534 19 1 -0.001356043 -0.001082189 0.001121647 20 6 0.000784089 -0.000981937 0.000578087 21 1 -0.001355169 0.001078183 0.001120290 22 1 -0.000998691 0.000432826 -0.000916893 23 1 -0.000993665 -0.000430980 -0.000913622 ------------------------------------------------------------------- Cartesian Forces: Max 0.002176054 RMS 0.000853346 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000038714 at pt 30 Maximum DWI gradient std dev = 0.300076603 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294083 -0.000355 0.362200 2 6 0 -0.403112 -0.778423 -0.811718 3 6 0 -0.403313 0.778800 -0.811279 4 1 0 -2.169679 -0.000684 1.454156 5 1 0 -0.457764 1.229889 -1.820775 6 1 0 -3.334252 -0.000359 0.004502 7 8 0 -1.649297 1.160617 -0.190169 8 8 0 -1.649053 -1.160847 -0.190902 9 1 0 -0.457427 -1.228954 -1.821473 10 6 0 0.824984 1.301390 -0.014573 11 1 0 0.854365 2.408098 -0.023876 12 6 0 0.825326 -1.301209 -0.015325 13 1 0 0.854975 -2.407903 -0.025320 14 6 0 0.735558 0.771260 1.439525 15 1 0 -0.185150 1.163822 1.909087 16 6 0 0.735800 -0.771989 1.439088 17 1 0 -0.184762 -1.165113 1.908464 18 6 0 2.033219 0.671333 -0.684425 19 1 0 2.795483 1.309729 -1.101533 20 6 0 2.033415 -0.670443 -0.684784 21 1 0 2.795879 -1.308393 -1.102211 22 1 0 1.581346 -1.161391 2.030848 23 1 0 1.580953 1.160585 2.031548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.357806 0.000000 3 C 2.357785 1.557222 0.000000 4 H 1.099019 2.976546 2.976548 0.000000 5 H 3.106598 2.248222 1.107036 3.894886 0.000000 6 H 1.099954 3.140571 3.140541 1.859496 3.622062 7 O 1.438303 2.387295 1.443620 2.079235 2.020749 8 O 1.438306 1.443618 2.387250 2.079241 3.129101 9 H 3.106637 1.107038 2.248220 3.894895 2.458843 10 C 3.400747 2.543478 1.554527 3.580582 2.216511 11 H 3.982767 3.515090 2.203718 4.139040 2.517678 12 C 3.400803 1.554543 2.543527 3.580614 3.363395 13 H 3.982841 2.203726 3.515123 4.139092 4.263857 14 C 3.306773 2.960773 2.522539 3.006080 3.501987 15 H 2.862825 3.350015 2.756126 2.345504 3.740395 16 C 3.306856 2.522556 2.960857 3.006152 4.007346 17 H 2.863010 2.756192 3.350159 2.345674 4.440472 18 C 4.502459 2.837904 2.442197 4.763348 2.794329 19 H 5.455504 3.830846 3.255523 5.735989 3.332762 20 C 4.502492 2.442219 2.837948 4.763365 3.332824 21 H 5.455564 3.255579 3.830906 5.736016 4.188723 22 H 4.376224 3.487824 3.972517 3.968627 4.971035 23 H 4.376119 3.972459 3.487799 3.968523 4.359079 6 7 8 9 10 6 H 0.000000 7 O 2.055440 0.000000 8 O 2.055434 2.321463 0.000000 9 H 3.622121 3.129178 2.020737 0.000000 10 C 4.358229 2.484496 3.494934 3.363348 0.000000 11 H 4.831769 2.802176 4.362610 4.263836 1.107137 12 C 4.358290 3.494984 2.484569 2.216494 2.602599 13 H 4.831851 4.362670 2.802271 2.517635 3.709429 14 C 4.383839 2.914625 3.475298 4.007266 1.550302 15 H 3.860001 2.559416 3.457896 4.440337 2.177100 16 C 4.383922 3.475361 2.914721 3.501980 2.533769 17 H 3.860183 3.458055 2.559590 3.740435 3.286533 18 C 5.453030 3.747614 4.142412 3.332759 1.518389 19 H 6.365006 4.539702 5.165936 4.188633 2.250426 20 C 5.453071 4.142439 3.747664 2.794332 2.407824 21 H 6.365082 5.165986 4.539788 3.332813 3.446498 22 H 5.442166 4.556500 3.920669 4.359075 3.289547 23 H 5.442054 3.920529 4.556454 4.970983 2.185848 11 12 13 14 15 11 H 0.000000 12 C 3.709430 0.000000 13 H 4.816001 1.107136 0.000000 14 C 2.198840 2.533727 3.502442 0.000000 15 H 2.522927 3.286457 4.192971 1.105576 0.000000 16 C 3.502467 1.550292 2.198841 1.543249 2.194633 17 H 4.193038 2.177100 2.522915 2.194637 2.328935 18 C 2.200539 2.407825 3.362197 2.490998 3.448190 19 H 2.477034 3.446500 4.329502 3.315149 4.239021 20 C 3.362198 1.518394 2.200540 2.876739 3.874884 21 H 4.329501 2.250433 2.477039 3.876892 4.905740 22 H 4.182301 2.185850 2.511818 2.190926 2.922661 23 H 2.511770 3.289543 4.182327 1.103068 1.770347 16 17 18 19 20 16 C 0.000000 17 H 1.105575 0.000000 18 C 2.876766 3.874926 0.000000 19 H 3.876932 4.905791 1.078228 0.000000 20 C 2.490973 3.448180 1.341776 2.162293 0.000000 21 H 3.315094 4.238975 2.162292 2.618122 1.078228 22 H 1.103069 1.770347 3.306928 4.170416 2.796435 23 H 2.190922 2.922631 2.796502 3.363559 3.306940 21 22 23 21 H 0.000000 22 H 3.363444 0.000000 23 H 4.170413 2.321976 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9941403 1.1814580 1.0790197 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.9902812856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= -0.000226 0.000000 -0.000070 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113471370397 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000681076 -0.000001940 0.000339836 2 6 -0.000461671 0.000025595 -0.000906735 3 6 -0.000457810 -0.000023968 -0.000903801 4 1 0.000133402 -0.000000023 0.000019805 5 1 -0.000049718 -0.000002274 -0.000071101 6 1 0.000035044 -0.000000192 0.000094486 7 8 0.000178689 0.000126344 -0.000084616 8 8 0.000179992 -0.000132302 -0.000079592 9 1 -0.000050300 0.000002652 -0.000071405 10 6 -0.001026793 0.000324418 -0.000453704 11 1 -0.000138175 0.000027179 -0.000054509 12 6 -0.001031560 -0.000322285 -0.000456328 13 1 -0.000138687 -0.000027019 -0.000054494 14 6 0.000923902 0.000064501 -0.000417892 15 1 0.000181997 0.000010950 0.000127915 16 6 0.000920741 -0.000059670 -0.000420346 17 1 0.000181682 -0.000010394 0.000127729 18 6 -0.000295247 0.000025468 0.001514705 19 1 0.000077894 -0.000017531 0.000307262 20 6 -0.000300719 -0.000026767 0.001509952 21 1 0.000076961 0.000017085 0.000306361 22 1 0.000189474 0.000022472 -0.000186938 23 1 0.000189825 -0.000022299 -0.000186590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514705 RMS 0.000431390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002973 Magnitude of corrector gradient = 0.0035440450 Magnitude of analytic gradient = 0.0035833984 Magnitude of difference = 0.0000756740 Angle between gradients (degrees)= 1.0392 Pt 6 Step number 2 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000026003 at pt 32 Maximum DWI gradient std dev = 0.308211346 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.67060 NET REACTION COORDINATE UP TO THIS POINT = 4.52800 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 2 Calculating another point on the path. PES minimum detected within a second-order step. 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 -2.344805 -0.000322 0.380349 2 6 0 -0.649694 -0.678585 -1.006940 3 6 0 -0.649748 0.679161 -1.006442 4 1 0 -2.199867 -0.000701 1.468075 5 1 0 -0.300783 1.437328 -1.688547 6 1 0 -3.386628 -0.000308 0.033524 7 8 0 -1.678487 1.165990 -0.177026 8 8 0 -1.678262 -1.166144 -0.177822 9 1 0 -0.300304 -1.436322 -1.689269 10 6 0 1.163256 1.366059 0.140223 11 1 0 0.955040 2.431317 0.031945 12 6 0 1.164014 -1.366054 0.139632 13 1 0 0.956106 -2.431289 0.030699 14 6 0 0.721155 0.769716 1.451580 15 1 0 -0.270928 1.161184 1.749918 16 6 0 0.721479 -0.770535 1.451201 17 1 0 -0.270490 -1.162560 1.749194 18 6 0 2.036395 0.720662 -0.674960 19 1 0 2.613776 1.241028 -1.433789 20 6 0 2.036733 -0.719832 -0.675304 21 1 0 2.614311 -1.239547 -1.434436 22 1 0 1.434973 -1.140240 2.220224 23 1 0 1.434614 1.139348 2.220669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293036 0.000000 3 C 2.293056 1.357746 0.000000 4 H 1.097340 2.998043 2.998052 0.000000 5 H 3.244256 2.250204 1.077897 3.954581 0.000000 6 H 1.098037 3.005567 3.005615 1.861812 3.815071 7 O 1.454280 2.269279 1.408275 2.083114 2.063101 8 O 1.454296 1.408227 2.269274 2.083100 3.310258 9 H 3.244287 1.077873 2.250251 3.954512 2.873650 10 C 3.772419 2.963671 2.252477 3.865465 2.343691 11 H 4.113785 3.650472 2.592999 4.234456 2.350573 12 C 3.772927 2.253170 2.964139 3.865830 3.653330 13 H 4.114349 2.593696 3.650934 4.234852 4.416081 14 C 3.337754 3.165616 2.815928 3.020957 3.369045 15 H 2.743315 3.335937 2.823716 2.269409 3.449664 16 C 3.337971 2.816208 3.165737 3.021124 3.972114 17 H 2.743595 2.823881 3.336061 2.269678 4.310267 18 C 4.563815 3.046831 2.706837 4.801967 2.646388 19 H 5.423981 3.810165 3.338998 5.756202 2.932250 20 C 4.563987 2.707134 3.046968 4.802083 3.338260 21 H 5.424201 3.339335 3.810341 5.756354 3.965855 22 H 4.355602 3.869567 4.250606 3.882826 4.993515 23 H 4.355414 4.250492 3.869184 3.882726 4.287466 6 7 8 9 10 6 H 0.000000 7 O 2.079021 0.000000 8 O 2.079028 2.332135 0.000000 9 H 3.815173 3.310331 2.063065 0.000000 10 C 4.751820 2.866387 3.819350 3.652723 0.000000 11 H 4.976232 2.929195 4.463183 4.415551 1.090803 12 C 4.752354 3.819860 2.866927 2.343937 2.732113 13 H 4.976849 4.463703 2.929841 2.350918 3.804571 14 C 4.413356 2.927059 3.487077 3.971765 1.506896 15 H 3.742013 2.386286 3.333650 4.309977 2.165634 16 C 4.413571 3.487275 2.927282 3.368956 2.545361 17 H 3.742282 3.333906 2.386467 3.449473 3.322398 18 C 5.516424 3.774467 4.195934 3.337898 1.357732 19 H 6.300696 4.473098 5.078732 3.965518 2.144098 20 C 5.516611 4.196125 3.774635 2.646360 2.403953 21 H 6.300944 5.078956 4.473326 2.932344 3.372580 22 H 5.415621 4.556220 3.929825 4.287538 3.268297 23 H 5.415423 3.929510 4.556101 4.993158 2.110281 11 12 13 14 15 11 H 0.000000 12 C 3.804640 0.000000 13 H 4.862605 1.090787 0.000000 14 C 2.197950 2.545357 3.510062 0.000000 15 H 2.463263 3.322500 4.167395 1.107466 0.000000 16 C 3.510084 1.506881 2.197949 1.540251 2.192177 17 H 4.167352 2.165618 2.463217 2.192174 2.323744 18 C 2.143685 2.403954 3.405844 2.500888 3.376068 19 H 2.513279 3.372586 4.287015 3.482744 4.296962 20 C 3.405877 1.357705 2.143660 2.910865 3.839951 21 H 4.287038 2.144075 2.513267 3.993778 4.922217 22 H 4.216031 2.110278 2.586530 2.179055 2.903074 23 H 2.586443 3.268177 4.215968 1.112272 1.769451 16 17 18 19 20 16 C 0.000000 17 H 1.107469 0.000000 18 C 2.910882 3.839892 0.000000 19 H 3.993787 4.922155 1.086264 0.000000 20 C 2.500897 3.376016 1.440494 2.180195 0.000000 21 H 3.482769 4.296918 2.180186 2.480575 1.086269 22 H 1.112273 1.769456 3.493817 4.517944 2.987129 23 H 2.179059 2.903180 2.986990 3.841331 3.493674 21 22 23 21 H 0.000000 22 H 3.841515 0.000000 23 H 4.517811 2.279588 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8886412 1.0880363 1.0148389 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8601160870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= -0.004508 -0.000001 -0.002106 Rot= 1.000000 0.000000 -0.000071 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115779045841E-01 A.U. after 18 cycles NFock= 17 Conv=0.88D-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=1.98D-03 Max=3.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.91D-04 Max=6.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.25D-04 Max=1.81D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.53D-05 Max=4.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.33D-06 Max=8.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.33D-06 Max=1.31D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.63D-07 Max=3.21D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=5.94D-08 Max=8.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=9.86D-09 Max=8.26D-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 -0.002369688 -0.000003301 0.001530824 2 6 -0.016461019 -0.008131927 -0.016451048 3 6 -0.016489896 0.008136300 -0.016465370 4 1 -0.000128341 0.000001043 0.000070456 5 1 0.000163645 -0.001616666 0.002664203 6 1 -0.000096357 0.000000055 0.000063234 7 8 -0.001985957 0.000453340 0.001709832 8 8 -0.001994685 -0.000458367 0.001717821 9 1 0.000166317 0.001614609 0.002660805 10 6 0.014204157 0.010476789 0.014829807 11 1 0.001110948 0.000180909 0.000833908 12 6 0.014172016 -0.010473519 0.014809624 13 1 0.001114226 -0.000185441 0.000836624 14 6 0.001248442 0.000195875 -0.000669672 15 1 -0.000039734 0.000123454 -0.001032049 16 6 0.001247920 -0.000197144 -0.000667942 17 1 -0.000039878 -0.000122600 -0.001033705 18 6 0.004661782 -0.002214972 -0.002898377 19 1 -0.000915995 -0.000512018 -0.000569723 20 6 0.004663356 0.002222991 -0.002904998 21 1 -0.000915547 0.000511609 -0.000569044 22 1 -0.000658321 0.000313900 0.000767457 23 1 -0.000657391 -0.000314921 0.000767335 ------------------------------------------------------------------- Cartesian Forces: Max 0.016489896 RMS 0.005904278 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000539467 at pt 19 Maximum DWI gradient std dev = 0.113144518 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345400 -0.000323 0.380683 2 6 0 -0.650679 -0.683572 -1.008977 3 6 0 -0.650745 0.684147 -1.008485 4 1 0 -2.200591 -0.000693 1.468394 5 1 0 -0.305341 1.434246 -1.690871 6 1 0 -3.387096 -0.000308 0.033516 7 8 0 -1.679385 1.166018 -0.176694 8 8 0 -1.679164 -1.166175 -0.177486 9 1 0 -0.304837 -1.433232 -1.691601 10 6 0 1.162169 1.368195 0.142755 11 1 0 0.962894 2.434089 0.036771 12 6 0 1.162913 -1.368188 0.142156 13 1 0 0.963982 -2.434074 0.035541 14 6 0 0.722194 0.769893 1.451983 15 1 0 -0.271538 1.161111 1.746100 16 6 0 0.722516 -0.770713 1.451604 17 1 0 -0.271108 -1.162482 1.745362 18 6 0 2.038942 0.717532 -0.676772 19 1 0 2.614712 1.241097 -1.433392 20 6 0 2.039278 -0.716699 -0.677117 21 1 0 2.615253 -1.239616 -1.434036 22 1 0 1.431917 -1.139039 2.224694 23 1 0 1.431570 1.138139 2.225135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.295662 0.000000 3 C 2.295679 1.367719 0.000000 4 H 1.097308 3.000986 3.000993 0.000000 5 H 3.242092 2.251530 1.071262 3.953729 0.000000 6 H 1.098024 3.006928 3.006968 1.861899 3.811649 7 O 1.454165 2.274184 1.407898 2.083071 2.062202 8 O 1.454178 1.407858 2.274180 2.083064 3.307553 9 H 3.242142 1.071248 2.251575 3.953684 2.867478 10 C 3.772597 2.970295 2.253871 3.865142 2.349496 11 H 4.121825 3.662925 2.599748 4.240913 2.364922 12 C 3.773089 2.254533 2.970759 3.865503 3.656418 13 H 4.122411 2.600462 3.663419 4.241336 4.422169 14 C 3.339318 3.170751 2.818904 3.022705 3.372643 15 H 2.741203 3.337222 2.821175 2.268954 3.447972 16 C 3.339532 2.819169 3.170883 3.022874 3.974101 17 H 2.741468 2.821314 3.337340 2.269222 4.307187 18 C 4.566834 3.050822 2.710270 4.805333 2.652873 19 H 5.425375 3.814086 3.339752 5.757564 2.937738 20 C 4.567005 2.710553 3.050967 4.805452 3.339386 21 H 5.425599 3.340085 3.814276 5.757724 3.968043 22 H 4.354902 3.873149 4.256164 3.881100 4.997150 23 H 4.354721 4.256039 3.872782 3.881003 4.294140 6 7 8 9 10 6 H 0.000000 7 O 2.078648 0.000000 8 O 2.078653 2.332193 0.000000 9 H 3.811773 3.307631 2.062192 0.000000 10 C 4.751898 2.866593 3.820832 3.655812 0.000000 11 H 4.984848 2.938573 4.470825 4.421604 1.089528 12 C 4.752418 3.821325 2.867120 2.349720 2.736384 13 H 4.985489 4.471364 2.939246 2.365292 3.808940 14 C 4.414920 2.928666 3.488559 3.973748 1.505198 15 H 3.740125 2.383106 3.331344 4.306914 2.160813 16 C 4.415133 3.488755 2.928889 3.372554 2.545841 17 H 3.740380 3.331585 2.383271 3.447776 3.320686 18 C 5.519211 3.778515 4.197850 3.339007 1.365181 19 H 6.301952 4.474840 5.080317 3.967678 2.147155 20 C 5.519397 4.198036 3.778686 2.652824 2.405887 21 H 6.302204 5.080541 4.475078 2.937814 3.376152 22 H 5.414873 4.556331 3.930652 4.294209 3.270085 23 H 5.414683 3.930343 4.556217 4.996787 2.112299 11 12 13 14 15 11 H 0.000000 12 C 3.808993 0.000000 13 H 4.868163 1.089519 0.000000 14 C 2.197796 2.545834 3.511434 0.000000 15 H 2.462945 3.320789 4.168678 1.107727 0.000000 16 C 3.511451 1.505185 2.197797 1.540605 2.192445 17 H 4.168617 2.160787 2.462901 2.192440 2.323593 18 C 2.147927 2.405888 3.405224 2.503630 3.377186 19 H 2.512591 3.376158 4.288305 3.482678 4.294881 20 C 3.405246 1.365160 2.147911 2.911654 3.839013 21 H 4.288318 2.147138 2.512585 3.993858 4.920398 22 H 4.215950 2.112306 2.586207 2.178259 2.901983 23 H 2.586131 3.269963 4.215883 1.112018 1.769344 16 17 18 19 20 16 C 0.000000 17 H 1.107730 0.000000 18 C 2.911672 3.838948 0.000000 19 H 3.993868 4.920328 1.085406 0.000000 20 C 2.503644 3.377131 1.434231 2.176245 0.000000 21 H 3.482706 4.294834 2.176238 2.480713 1.085410 22 H 1.112017 1.769351 3.497690 4.521686 2.994622 23 H 2.178261 2.902094 2.994474 3.846459 3.497542 21 22 23 21 H 0.000000 22 H 3.846648 0.000000 23 H 4.521543 2.277179 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8855674 1.0865147 1.0135571 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6954243531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000003 0.000000 0.000082 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119962174904E-01 A.U. after 13 cycles NFock= 12 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001773737 -0.000002032 0.000999389 2 6 -0.016623565 0.003657730 -0.013332765 3 6 -0.016646358 -0.003657555 -0.013350706 4 1 -0.000094399 0.000000502 0.000067401 5 1 0.001012590 0.000468630 0.000982882 6 1 -0.000144645 -0.000000097 0.000075733 7 8 -0.001657657 0.000597624 0.001344454 8 8 -0.001661492 -0.000602135 0.001349718 9 1 0.001013088 -0.000467736 0.000982713 10 6 0.018428886 0.006092417 0.009726356 11 1 0.000784250 0.000320682 0.000559695 12 6 0.018405191 -0.006085325 0.009708047 13 1 0.000786364 -0.000321251 0.000560926 14 6 0.000576188 0.000050068 -0.000388885 15 1 -0.000127763 0.000023263 -0.000685111 16 6 0.000573062 -0.000050948 -0.000390241 17 1 -0.000128150 -0.000022674 -0.000685491 18 6 -0.000195492 0.003717214 0.001388484 19 1 -0.000668252 -0.000233417 -0.000762720 20 6 -0.000195641 -0.003717197 0.001384599 21 1 -0.000668042 0.000233383 -0.000762052 22 1 -0.000497475 0.000170260 0.000613529 23 1 -0.000496951 -0.000171407 0.000614043 ------------------------------------------------------------------- Cartesian Forces: Max 0.018428886 RMS 0.005295716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000347888 Magnitude of corrector gradient = 0.0447316776 Magnitude of analytic gradient = 0.0439895169 Magnitude of difference = 0.0021263338 Angle between gradients (degrees)= 2.5739 Pt 7 Step number 2 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000395010 at pt 27 Maximum DWI gradient std dev = 0.345718686 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345497 -0.000323 0.380750 2 6 0 -0.650947 -0.684310 -1.009413 3 6 0 -0.651011 0.684886 -1.008920 4 1 0 -2.200662 -0.000693 1.468450 5 1 0 -0.308344 1.433433 -1.693684 6 1 0 -3.387211 -0.000308 0.033597 7 8 0 -1.679585 1.166045 -0.176626 8 8 0 -1.679363 -1.166202 -0.177418 9 1 0 -0.307842 -1.432419 -1.694414 10 6 0 1.162198 1.368417 0.143133 11 1 0 0.964570 2.434536 0.037650 12 6 0 1.162943 -1.368411 0.142534 13 1 0 0.965654 -2.434520 0.036416 14 6 0 0.722442 0.769927 1.452155 15 1 0 -0.271562 1.161034 1.745733 16 6 0 0.722764 -0.770747 1.451776 17 1 0 -0.271132 -1.162405 1.744997 18 6 0 2.039275 0.717098 -0.677030 19 1 0 2.615445 1.241356 -1.432796 20 6 0 2.039611 -0.716264 -0.677374 21 1 0 2.615986 -1.239875 -1.433440 22 1 0 1.431550 -1.138883 2.225474 23 1 0 1.431201 1.137982 2.225916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.296060 0.000000 3 C 2.296078 1.369195 0.000000 4 H 1.097301 3.001458 3.001466 0.000000 5 H 3.241747 2.251763 1.070815 3.954324 0.000000 6 H 1.098036 3.007137 3.007178 1.861909 3.810319 7 O 1.454139 2.274960 1.407903 2.083044 2.062344 8 O 1.454152 1.407862 2.274956 2.083037 3.307091 9 H 3.241796 1.070802 2.251810 3.954278 2.865853 10 C 3.772775 2.971454 2.254366 3.865197 2.353852 11 H 4.123445 3.665164 2.601285 4.242195 2.370661 12 C 3.773270 2.255033 2.971919 3.865559 3.658786 13 H 4.124027 2.601997 3.665654 4.242615 4.424633 14 C 3.339677 3.171800 2.819663 3.023021 3.376250 15 H 2.741010 3.337672 2.821137 2.268903 3.450383 16 C 3.339892 2.819929 3.171931 3.023190 3.976872 17 H 2.741277 2.821278 3.337791 2.269171 4.308629 18 C 4.567255 3.051510 2.710873 4.805764 2.656697 19 H 5.426017 3.815332 3.340519 5.758020 2.941683 20 C 4.567425 2.711157 3.051654 4.805883 3.341703 21 H 5.426241 3.340854 3.815520 5.758180 3.970643 22 H 4.354929 3.874005 4.257287 3.880917 5.000384 23 H 4.354748 4.257163 3.873638 3.880820 4.298438 6 7 8 9 10 6 H 0.000000 7 O 2.078595 0.000000 8 O 2.078601 2.332247 0.000000 9 H 3.810443 3.307171 2.062333 0.000000 10 C 4.752107 2.866867 3.821192 3.658180 0.000000 11 H 4.986630 2.940500 4.472353 4.424073 1.089400 12 C 4.752629 3.821688 2.867397 2.354078 2.736828 13 H 4.987266 4.472889 2.941168 2.371027 3.809507 14 C 4.415294 2.929090 3.488950 3.976520 1.505030 15 H 3.739973 2.382859 3.331132 4.308356 2.160324 16 C 4.415507 3.489145 2.929312 3.376162 2.545912 17 H 3.740229 3.331375 2.383026 3.450189 3.320461 18 C 5.519639 3.779137 4.198178 3.341325 1.366071 19 H 6.302691 4.475592 5.081110 3.970280 2.147470 20 C 5.519825 4.198364 3.779308 2.656649 2.406030 21 H 6.302944 5.081335 4.475829 2.941760 3.376725 22 H 5.414899 4.556527 3.930956 4.298508 3.270359 23 H 5.414708 3.930647 4.556412 5.000022 2.112687 11 12 13 14 15 11 H 0.000000 12 C 3.809561 0.000000 13 H 4.869056 1.089391 0.000000 14 C 2.197811 2.545906 3.511687 0.000000 15 H 2.463205 3.320564 4.168990 1.107789 0.000000 16 C 3.511703 1.505016 2.197812 1.540674 2.192458 17 H 4.168930 2.160300 2.463161 2.192453 2.323440 18 C 2.148337 2.406031 3.405049 2.504050 3.377400 19 H 2.512226 3.376730 4.288643 3.482621 4.294684 20 C 3.405072 1.366049 2.148321 2.911803 3.838909 21 H 4.288656 2.147452 2.512221 3.993930 4.920309 22 H 4.215918 2.112693 2.586060 2.178167 2.901786 23 H 2.585982 3.270237 4.215853 1.111985 1.769325 16 17 18 19 20 16 C 0.000000 17 H 1.107792 0.000000 18 C 2.911820 3.838844 0.000000 19 H 3.993940 4.920240 1.085358 0.000000 20 C 2.504064 3.377344 1.433362 2.175896 0.000000 21 H 3.482649 4.294638 2.175889 2.481230 1.085363 22 H 1.111985 1.769332 3.498359 4.522177 2.995809 23 H 2.178170 2.901897 2.995662 3.846985 3.498212 21 22 23 21 H 0.000000 22 H 3.847173 0.000000 23 H 4.522036 2.276865 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8849350 1.0861423 1.0133059 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6543788935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= -0.000042 0.000000 -0.000044 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120182817746E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001686352 -0.000002066 0.000946656 2 6 -0.016642551 0.005128024 -0.013045959 3 6 -0.016665429 -0.005128158 -0.013064502 4 1 -0.000088946 0.000000540 0.000067779 5 1 0.001193590 0.000636036 0.001007963 6 1 -0.000145493 -0.000000081 0.000080771 7 8 -0.001540120 0.000608542 0.001280919 8 8 -0.001544255 -0.000612857 0.001286308 9 1 0.001194207 -0.000634930 0.001007685 10 6 0.018769375 0.005597516 0.009091842 11 1 0.000715801 0.000317264 0.000517899 12 6 0.018744518 -0.005590246 0.009073885 13 1 0.000718229 -0.000317916 0.000519361 14 6 0.000473188 0.000015024 -0.000378894 15 1 -0.000124194 0.000013417 -0.000656219 16 6 0.000470434 -0.000016001 -0.000379823 17 1 -0.000124624 -0.000012856 -0.000656714 18 6 -0.000709505 0.004457690 0.001868899 19 1 -0.000674082 -0.000230382 -0.000796550 20 6 -0.000708579 -0.004457830 0.001864149 21 1 -0.000673894 0.000230363 -0.000795873 22 1 -0.000475944 0.000148093 0.000580011 23 1 -0.000475372 -0.000149187 0.000580407 ------------------------------------------------------------------- Cartesian Forces: Max 0.018769375 RMS 0.005319151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000027537 Magnitude of corrector gradient = 0.0439082175 Magnitude of analytic gradient = 0.0441841826 Magnitude of difference = 0.0010532484 Angle between gradients (degrees)= 1.3222 Pt 7 Step number 3 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000407994 at pt 27 Maximum DWI gradient std dev = 0.333914960 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.76753 NET REACTION COORDINATE UP TO THIS POINT = 0.76753 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350602 -0.000328 0.383397 2 6 0 -0.693975 -0.675409 -1.044464 3 6 0 -0.694093 0.675986 -1.044016 4 1 0 -2.204003 -0.000683 1.470590 5 1 0 -0.282460 1.446376 -1.666523 6 1 0 -3.392353 -0.000312 0.036432 7 8 0 -1.683650 1.167157 -0.174159 8 8 0 -1.683432 -1.167322 -0.174941 9 1 0 -0.281972 -1.445346 -1.667267 10 6 0 1.210244 1.383895 0.168662 11 1 0 0.995355 2.445973 0.058558 12 6 0 1.210934 -1.383869 0.168019 13 1 0 0.996480 -2.445971 0.057343 14 6 0 0.724709 0.770086 1.451932 15 1 0 -0.276300 1.161005 1.722082 16 6 0 0.725022 -0.770908 1.451546 17 1 0 -0.275878 -1.162358 1.721344 18 6 0 2.039224 0.725850 -0.673939 19 1 0 2.595671 1.234391 -1.455936 20 6 0 2.039557 -0.725018 -0.674291 21 1 0 2.596216 -1.232914 -1.456558 22 1 0 1.413894 -1.134292 2.247629 23 1 0 1.413554 1.133352 2.248097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288872 0.000000 3 C 2.288871 1.351395 0.000000 4 H 1.097033 3.010139 3.010142 0.000000 5 H 3.251513 2.249061 1.072594 3.953200 0.000000 6 H 1.098012 2.984181 2.984184 1.862521 3.829413 7 O 1.455581 2.265377 1.406102 2.083223 2.066022 8 O 1.455586 1.406084 2.265362 2.083223 3.319481 9 H 3.251543 1.072583 2.249074 3.953152 2.891722 10 C 3.826461 3.055889 2.366056 3.907577 2.366426 11 H 4.157565 3.716655 2.683796 4.268004 2.368103 12 C 3.826893 2.366581 3.056331 3.907901 3.688638 13 H 4.158177 2.684494 3.717210 4.268465 4.444971 14 C 3.345571 3.214672 2.872562 3.028497 3.346120 15 H 2.728278 3.346737 2.839207 2.264687 3.400606 16 C 3.345773 2.872758 3.214844 3.028663 3.956478 17 H 2.728534 2.839299 3.346884 2.264958 4.275884 18 C 4.573386 3.093734 2.758707 4.809556 2.625756 19 H 5.419713 3.826018 3.362148 5.755592 2.893600 20 C 4.573552 2.758929 3.093922 4.809676 3.330351 21 H 5.419936 3.362438 3.826254 5.755753 3.938204 22 H 4.351168 3.935932 4.307627 3.870147 4.985785 23 H 4.351001 4.307465 3.935654 3.870049 4.277698 6 7 8 9 10 6 H 0.000000 7 O 2.080144 0.000000 8 O 2.080145 2.334479 0.000000 9 H 3.829515 3.319525 2.066017 0.000000 10 C 4.808057 2.922177 3.873000 3.688082 0.000000 11 H 5.023623 2.977683 4.504035 4.444368 1.089179 12 C 4.808513 3.873426 2.922647 2.366605 2.767764 13 H 5.024295 4.504596 2.978393 2.368538 3.837442 14 C 4.421239 2.932922 3.492765 3.956128 1.503092 15 H 3.728252 2.361441 3.316599 4.275604 2.161621 16 C 4.421441 3.492951 2.933130 3.346027 2.554291 17 H 3.728498 3.316835 2.361595 3.400413 3.332084 18 C 5.525755 3.782105 4.206098 3.329976 1.352851 19 H 6.293496 4.467668 5.071478 3.937827 2.140345 20 C 5.525937 4.206273 3.782279 2.625714 2.417818 21 H 6.293750 5.071700 4.467911 2.893698 3.377862 22 H 5.410667 4.555930 3.932348 4.277748 3.271826 23 H 5.410490 3.932066 4.555825 4.985436 2.104319 11 12 13 14 15 11 H 0.000000 12 C 3.837466 0.000000 13 H 4.891945 1.089174 0.000000 14 C 2.196209 2.554284 3.515929 0.000000 15 H 2.456738 3.332170 4.171523 1.108070 0.000000 16 C 3.515938 1.503088 2.196207 1.540994 2.192743 17 H 4.171445 2.161596 2.456717 2.192738 2.323364 18 C 2.141270 2.417824 3.417973 2.499846 3.360346 19 H 2.514485 3.377871 4.288647 3.488806 4.284087 20 C 3.417984 1.352844 2.141256 2.912900 3.829214 21 H 4.288653 2.140337 2.514470 3.996731 4.907744 22 H 4.217287 2.104343 2.586907 2.175952 2.898507 23 H 2.586880 3.271725 4.217216 1.113710 1.770046 16 17 18 19 20 16 C 0.000000 17 H 1.108073 0.000000 18 C 2.912919 3.829153 0.000000 19 H 3.996749 4.907679 1.086171 0.000000 20 C 2.499858 3.360294 1.450868 2.181631 0.000000 21 H 3.488823 4.284036 2.181626 2.467306 1.086172 22 H 1.113706 1.770054 3.519478 4.552324 3.016054 23 H 2.175954 2.898609 3.015927 3.889405 3.519343 21 22 23 21 H 0.000000 22 H 3.889552 0.000000 23 H 4.552184 2.267644 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8647615 1.0710512 1.0009323 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5806921481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000259 0.000000 0.000612 Rot= 1.000000 0.000000 0.000093 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224347242803E-01 A.U. after 15 cycles NFock= 14 Conv=0.22D-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=1.98D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.00D-04 Max=1.58D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.98D-05 Max=3.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.48D-06 Max=6.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.00D-06 Max=8.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.57D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.73D-08 Max=2.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=5.32D-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 -0.002537115 -0.000001851 0.001325192 2 6 -0.016100372 -0.002338660 -0.014785446 3 6 -0.016115777 0.002342677 -0.014799524 4 1 -0.000154369 0.000000239 0.000079264 5 1 -0.000354337 -0.000757241 0.001003953 6 1 -0.000204637 -0.000000287 0.000126291 7 8 -0.003099252 0.000222795 0.001173905 8 8 -0.003098755 -0.000228187 0.001179935 9 1 -0.000354606 0.000755532 0.001002792 10 6 0.016864991 0.006319843 0.011066513 11 1 0.001751233 0.000668829 0.001127674 12 6 0.016849234 -0.006314091 0.011051041 13 1 0.001751187 -0.000668629 0.001127143 14 6 0.002169314 0.000386123 0.000692857 15 1 0.000049234 -0.000048355 -0.001146321 16 6 0.002163623 -0.000386168 0.000687923 17 1 0.000048924 0.000049305 -0.001145943 18 6 0.001840925 -0.000198455 -0.000257950 19 1 -0.000652045 -0.000297904 -0.000419825 20 6 0.001836318 0.000198968 -0.000257706 21 1 -0.000651521 0.000297314 -0.000419684 22 1 -0.001001035 0.000291817 0.000793430 23 1 -0.001001162 -0.000293613 0.000794487 ------------------------------------------------------------------- Cartesian Forces: Max 0.016864991 RMS 0.005286931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000090504 at pt 34 Maximum DWI gradient std dev = 0.040012732 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350758 -0.000328 0.383541 2 6 0 -0.694026 -0.676748 -1.044775 3 6 0 -0.694142 0.677326 -1.044327 4 1 0 -2.204164 -0.000683 1.470723 5 1 0 -0.285490 1.444520 -1.667980 6 1 0 -3.392538 -0.000313 0.036623 7 8 0 -1.683904 1.167045 -0.174138 8 8 0 -1.683686 -1.167211 -0.174920 9 1 0 -0.285000 -1.443493 -1.668724 10 6 0 1.209705 1.383852 0.168815 11 1 0 0.998835 2.446993 0.060461 12 6 0 1.210397 -1.383826 0.168173 13 1 0 0.999955 -2.446989 0.059243 14 6 0 0.725202 0.770173 1.452120 15 1 0 -0.275994 1.160980 1.720604 16 6 0 0.725513 -0.770994 1.451733 17 1 0 -0.275573 -1.162332 1.719867 18 6 0 2.039741 0.724722 -0.674177 19 1 0 2.596080 1.234405 -1.454958 20 6 0 2.040073 -0.723889 -0.674529 21 1 0 2.596626 -1.232928 -1.455581 22 1 0 1.412652 -1.133987 2.248511 23 1 0 1.412312 1.133044 2.248980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289627 0.000000 3 C 2.289628 1.354075 0.000000 4 H 1.097021 3.010866 3.010870 0.000000 5 H 3.249870 2.248347 1.069825 3.952389 0.000000 6 H 1.098024 2.984787 2.984793 1.862492 3.827135 7 O 1.455494 2.266593 1.405945 2.083225 2.064974 8 O 1.455500 1.405926 2.266580 2.083225 3.317427 9 H 3.249903 1.069818 2.248365 3.952344 2.888013 10 C 3.826089 3.056643 2.365486 3.907225 2.369199 11 H 4.160954 3.720899 2.686717 4.270733 2.375279 12 C 3.826523 2.366016 3.057086 3.907551 3.688994 13 H 4.161562 2.687411 3.721448 4.271191 4.447416 14 C 3.346201 3.215940 2.873221 3.029150 3.348322 15 H 2.727824 3.346538 2.837888 2.264893 3.400439 16 C 3.346402 2.873417 3.216111 3.029315 3.957681 17 H 2.728079 2.837982 3.346686 2.265163 4.274726 18 C 4.573942 3.094340 2.759234 4.810150 2.629154 19 H 5.419950 3.826951 3.362219 5.755641 2.897063 20 C 4.574107 2.759457 3.094526 4.810269 3.331244 21 H 5.420174 3.362512 3.827187 5.755804 3.939598 22 H 4.350465 3.936101 4.308389 3.869197 4.987112 23 H 4.350298 4.308229 3.935823 3.869098 4.280435 6 7 8 9 10 6 H 0.000000 7 O 2.080042 0.000000 8 O 2.080043 2.334257 0.000000 9 H 3.827240 3.317474 2.064971 0.000000 10 C 4.807705 2.921916 3.872697 3.688438 0.000000 11 H 5.027328 2.981676 4.507082 4.446819 1.089255 12 C 4.808162 3.873126 2.922388 2.369380 2.767678 13 H 5.027994 4.507639 2.982380 2.375707 3.838143 14 C 4.421884 2.933600 3.493344 3.957334 1.502736 15 H 3.727900 2.360570 3.315883 4.274448 2.159866 16 C 4.422084 3.493529 2.933807 3.348230 2.554150 17 H 3.728145 3.316120 2.360724 3.400248 3.330895 18 C 5.526352 3.783017 4.206254 3.330871 1.354270 19 H 6.293877 4.468031 5.071750 3.939220 2.140329 20 C 5.526533 4.206428 3.783190 2.629110 2.417295 21 H 6.294132 5.071973 4.468275 2.897160 3.377833 22 H 5.409945 4.555506 3.932102 4.280485 3.271977 23 H 5.409769 3.931820 4.555400 4.986765 2.105004 11 12 13 14 15 11 H 0.000000 12 C 3.838169 0.000000 13 H 4.893982 1.089250 0.000000 14 C 2.196205 2.554143 3.516493 0.000000 15 H 2.456642 3.330982 4.172003 1.107794 0.000000 16 C 3.516502 1.502732 2.196202 1.541167 2.192678 17 H 4.171926 2.159843 2.456621 2.192673 2.323313 18 C 2.142288 2.417300 3.417427 2.500243 3.359751 19 H 2.513575 3.377841 4.288715 3.488094 4.282335 20 C 3.417438 1.354262 2.142274 2.912686 3.827997 21 H 4.288723 2.140322 2.513562 3.996169 4.906210 22 H 4.216897 2.105026 2.585960 2.175465 2.897772 23 H 2.585931 3.271875 4.216827 1.113007 1.769277 16 17 18 19 20 16 C 0.000000 17 H 1.107797 0.000000 18 C 2.912706 3.827936 0.000000 19 H 3.996185 4.906144 1.085776 0.000000 20 C 2.500255 3.359699 1.448611 2.180167 0.000000 21 H 3.488112 4.282287 2.180163 2.467334 1.085778 22 H 1.113004 1.769285 3.519964 4.552523 3.017615 23 H 2.175467 2.897873 3.017490 3.889825 3.519828 21 22 23 21 H 0.000000 22 H 3.889973 0.000000 23 H 4.552384 2.267031 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645281 1.0707518 1.0007614 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5628256532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= -0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224757629819E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002380497 -0.000001953 0.001182297 2 6 -0.016578968 0.001353281 -0.013911554 3 6 -0.016594872 -0.001351376 -0.013926296 4 1 -0.000137710 0.000000236 0.000081905 5 1 0.000222689 0.000213526 0.000385793 6 1 -0.000212322 -0.000000263 0.000126893 7 8 -0.003025485 0.000347925 0.001155948 8 8 -0.003025252 -0.000352942 0.001162010 9 1 0.000222032 -0.000213320 0.000385331 10 6 0.017941246 0.005789387 0.010236650 11 1 0.001602640 0.000507800 0.001001691 12 6 0.017923825 -0.005782850 0.010221540 13 1 0.001602902 -0.000507852 0.001001465 14 6 0.001826056 0.000173868 0.000489496 15 1 -0.000152389 -0.000028046 -0.000981745 16 6 0.001821040 -0.000174167 0.000485354 17 1 -0.000152662 0.000028793 -0.000981585 18 6 0.000828291 0.001688365 0.000623997 19 1 -0.000519793 -0.000190345 -0.000602181 20 6 0.000825970 -0.001688637 0.000622279 21 1 -0.000519663 0.000190165 -0.000601602 22 1 -0.000758616 0.000150438 0.000920576 23 1 -0.000758463 -0.000152032 0.000921737 ------------------------------------------------------------------- Cartesian Forces: Max 0.017941246 RMS 0.005273035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006342 Magnitude of corrector gradient = 0.0438069064 Magnitude of analytic gradient = 0.0438011149 Magnitude of difference = 0.0001206009 Angle between gradients (degrees)= 0.1576 Pt 8 Step number 2 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000103734 at pt 31 Maximum DWI gradient std dev = 0.071817396 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.77077 NET REACTION COORDINATE UP TO THIS POINT = 1.53830 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357642 -0.000333 0.386678 2 6 0 -0.736672 -0.673591 -1.080484 3 6 0 -0.736821 0.674176 -1.080068 4 1 0 -2.208416 -0.000676 1.473258 5 1 0 -0.286519 1.449821 -1.663092 6 1 0 -3.400201 -0.000323 0.041703 7 8 0 -1.691040 1.167489 -0.172498 8 8 0 -1.690818 -1.167664 -0.173266 9 1 0 -0.286052 -1.448787 -1.663852 10 6 0 1.256267 1.397585 0.195256 11 1 0 1.056216 2.463545 0.095495 12 6 0 1.256919 -1.397544 0.194578 13 1 0 1.057338 -2.463539 0.094265 14 6 0 0.731098 0.770535 1.454480 15 1 0 -0.280946 1.159110 1.688425 16 6 0 0.731395 -0.771357 1.454081 17 1 0 -0.280535 -1.160436 1.687691 18 6 0 2.042339 0.728489 -0.673141 19 1 0 2.582740 1.229428 -1.471567 20 6 0 2.042666 -0.727657 -0.673498 21 1 0 2.583288 -1.227957 -1.472176 22 1 0 1.387646 -1.130940 2.279304 23 1 0 1.387313 1.129946 2.279810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287659 0.000000 3 C 2.287655 1.347767 0.000000 4 H 1.096779 3.023316 3.023324 0.000000 5 H 3.254851 2.247432 1.069727 3.954026 0.000000 6 H 1.098152 2.967656 2.967644 1.862713 3.834614 7 O 1.456312 2.263809 1.406262 2.083458 2.067429 8 O 1.456315 1.406253 2.263796 2.083460 3.323081 9 H 3.254869 1.069722 2.247436 3.953981 2.898608 10 C 3.879582 3.144693 2.474303 3.948728 2.415859 11 H 4.220179 3.799868 2.792629 4.316068 2.433763 12 C 3.879968 2.474731 3.145115 3.949026 3.733715 13 H 4.220779 2.793281 3.800437 4.316534 4.495402 14 C 3.357789 3.265867 2.930529 3.039056 3.349063 15 H 2.711369 3.351617 2.847374 2.259766 3.364106 16 C 3.357972 2.930665 3.266058 3.039211 3.960624 17 H 2.711613 2.847432 3.351788 2.260033 4.247496 18 C 4.584129 3.139213 2.809319 4.817430 2.631331 19 H 5.419664 3.846157 3.388372 5.756763 2.884077 20 C 4.584287 2.809498 3.139424 4.817547 3.338534 21 H 5.419888 3.388640 3.846425 5.756928 3.929724 22 H 4.345973 4.001258 4.365453 3.854720 5.000564 23 H 4.345822 4.365276 4.001056 3.854621 4.295405 6 7 8 9 10 6 H 0.000000 7 O 2.081081 0.000000 8 O 2.081079 2.335153 0.000000 9 H 3.834696 3.323105 2.067424 0.000000 10 C 4.864198 2.979061 3.924490 3.733211 0.000000 11 H 5.092465 3.049426 4.561152 4.494811 1.089148 12 C 4.864603 3.924869 2.979481 2.416018 2.795130 13 H 5.093118 4.561699 3.050119 2.434213 3.867564 14 C 4.433711 2.944720 3.503119 3.960299 1.501546 15 H 3.712914 2.334838 3.296590 4.247224 2.156258 16 C 4.433892 3.503294 2.944899 3.348972 2.562116 17 H 3.713147 3.296825 2.334975 3.363928 3.336554 18 C 5.537456 3.792292 4.216839 3.338180 1.348967 19 H 6.292683 4.467282 5.069017 3.929348 2.136845 20 C 5.537629 4.217006 3.792458 2.631303 2.426893 21 H 6.292937 5.069240 4.467525 2.884201 3.381536 22 H 5.404501 4.557676 3.936164 4.295436 3.279322 23 H 5.404343 3.935921 4.557574 5.000248 2.105746 11 12 13 14 15 11 H 0.000000 12 C 3.867571 0.000000 13 H 4.927084 1.089146 0.000000 14 C 2.195182 2.562110 3.523613 0.000000 15 H 2.454991 3.336628 4.178030 1.109033 0.000000 16 C 3.523613 1.501544 2.195181 1.541891 2.192362 17 H 4.177946 2.156240 2.454992 2.192358 2.319546 18 C 2.138611 2.426899 3.427562 2.499579 3.340672 19 H 2.511772 3.381542 4.291467 3.492980 4.265114 20 C 3.427565 1.348963 2.138601 2.914289 3.812839 21 H 4.291471 2.136839 2.511757 3.998736 4.887875 22 H 4.218908 2.105766 2.580566 2.174166 2.894419 23 H 2.580570 3.279238 4.218842 1.113986 1.770219 16 17 18 19 20 16 C 0.000000 17 H 1.109035 0.000000 18 C 2.914307 3.812783 0.000000 19 H 3.998754 4.887812 1.086488 0.000000 20 C 2.499586 3.340624 1.456147 2.181463 0.000000 21 H 3.492989 4.265067 2.181459 2.457386 1.086489 22 H 1.113983 1.770227 3.550075 4.590057 3.051348 23 H 2.174168 2.894507 3.051253 3.938498 3.549958 21 22 23 21 H 0.000000 22 H 3.938600 0.000000 23 H 4.589930 2.260886 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8424370 1.0524381 0.9866129 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2163031859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000174 0.000000 0.000582 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317813054631E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=4.19D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.08D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.65D-05 Max=2.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.33D-06 Max=4.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.21D-07 Max=7.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.42D-07 Max=1.28D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.54D-08 Max=2.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.06D-09 Max=3.66D-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 -0.002430851 -0.000001389 0.001018608 2 6 -0.013246521 -0.001080078 -0.011012938 3 6 -0.013253822 0.001082844 -0.011020338 4 1 -0.000114747 0.000000170 0.000062962 5 1 -0.000608258 -0.000247274 -0.000040188 6 1 -0.000230396 -0.000000314 0.000169482 7 8 -0.003474928 -0.000204040 0.000138211 8 8 -0.003472083 0.000200080 0.000144746 9 1 -0.000608380 0.000246577 -0.000040745 10 6 0.014132447 0.003707988 0.008478814 11 1 0.001935207 0.000432657 0.001173849 12 6 0.014121247 -0.003705104 0.008469278 13 1 0.001934589 -0.000431666 0.001173156 14 6 0.002563888 0.000396198 0.001327698 15 1 0.000230376 -0.000139237 -0.001065322 16 6 0.002558897 -0.000395956 0.001322951 17 1 0.000229793 0.000140174 -0.001065101 18 6 0.001230297 0.000074551 0.000042085 19 1 -0.000346739 -0.000154310 -0.000217337 20 6 0.001227669 -0.000074305 0.000040834 21 1 -0.000346536 0.000153977 -0.000217278 22 1 -0.001015520 0.000184278 0.000558007 23 1 -0.001015629 -0.000185824 0.000558567 ------------------------------------------------------------------- Cartesian Forces: Max 0.014132447 RMS 0.004230241 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000019008 at pt 35 Maximum DWI gradient std dev = 0.021812531 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357656 -0.000333 0.386689 2 6 0 -0.736671 -0.674149 -1.080357 3 6 0 -0.736820 0.674733 -1.079940 4 1 0 -2.208411 -0.000676 1.473261 5 1 0 -0.288621 1.449088 -1.664724 6 1 0 -3.400240 -0.000323 0.041773 7 8 0 -1.691074 1.167382 -0.172596 8 8 0 -1.690852 -1.167558 -0.173364 9 1 0 -0.288152 -1.448055 -1.665482 10 6 0 1.256000 1.397334 0.195228 11 1 0 1.058146 2.463703 0.096581 12 6 0 1.256652 -1.397294 0.194550 13 1 0 1.059263 -2.463694 0.095347 14 6 0 0.731348 0.770602 1.454547 15 1 0 -0.280303 1.159079 1.687605 16 6 0 0.731645 -0.771423 1.454148 17 1 0 -0.279892 -1.160405 1.686871 18 6 0 2.042418 0.728059 -0.673125 19 1 0 2.582938 1.229492 -1.470840 20 6 0 2.042744 -0.727227 -0.673481 21 1 0 2.583487 -1.228020 -1.471450 22 1 0 1.386817 -1.130828 2.279101 23 1 0 1.386484 1.129833 2.279607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287760 0.000000 3 C 2.287756 1.348882 0.000000 4 H 1.096774 3.023334 3.023342 0.000000 5 H 3.254231 2.247302 1.068868 3.954030 0.000000 6 H 1.098156 2.967796 2.967785 1.862689 3.833418 7 O 1.456259 2.264101 1.405909 2.083469 2.067046 8 O 1.456262 1.405899 2.264088 2.083471 3.322234 9 H 3.254251 1.068865 2.247308 3.953987 2.897143 10 C 3.879258 3.144662 2.473770 3.948411 2.418254 11 H 4.221770 3.801666 2.794014 4.317269 2.438323 12 C 3.879644 2.474200 3.145084 3.948709 3.734522 13 H 4.222365 2.794662 3.802228 4.317731 4.497166 14 C 3.358066 3.266209 2.930586 3.039310 3.351198 15 H 2.711461 3.351211 2.846456 2.260217 3.364860 16 C 3.358249 2.930722 3.266399 3.039466 3.962193 17 H 2.711705 2.846515 3.351382 2.260484 4.247672 18 C 4.584148 3.139325 2.809360 4.817424 2.633798 19 H 5.419627 3.846573 3.388414 5.756568 2.886463 20 C 4.584305 2.809540 3.139534 4.817541 3.339786 21 H 5.419851 3.388683 3.846841 5.756733 3.931064 22 H 4.345149 4.000465 4.364979 3.853867 5.001681 23 H 4.344997 4.364802 4.000262 3.853767 4.297167 6 7 8 9 10 6 H 0.000000 7 O 2.081042 0.000000 8 O 2.081040 2.334940 0.000000 9 H 3.833502 3.322260 2.067042 0.000000 10 C 4.863904 2.978829 3.924089 3.734018 0.000000 11 H 5.094274 3.051412 4.562446 4.496580 1.089045 12 C 4.864310 3.924468 2.979248 2.418412 2.794629 13 H 5.094922 4.562989 3.052099 2.438765 3.867328 14 C 4.433990 2.945023 3.503371 3.961868 1.501312 15 H 3.713083 2.334672 3.296376 4.247400 2.155036 16 C 4.434171 3.503546 2.945202 3.351106 2.561901 17 H 3.713315 3.296612 2.334810 3.364682 3.335565 18 C 5.537521 3.792426 4.216685 3.339432 1.349229 19 H 6.292762 4.467267 5.068982 3.930687 2.136520 20 C 5.537694 4.216851 3.792591 2.633769 2.426393 21 H 6.293017 5.069206 4.467511 2.886585 3.381201 22 H 5.403665 4.556973 3.935478 4.297196 3.278909 23 H 5.403506 3.935235 4.556871 5.001364 2.105521 11 12 13 14 15 11 H 0.000000 12 C 3.867337 0.000000 13 H 4.927397 1.089042 0.000000 14 C 2.194871 2.561895 3.523581 0.000000 15 H 2.454556 3.335639 4.177824 1.108453 0.000000 16 C 3.523582 1.501310 2.194870 1.542025 2.192118 17 H 4.177742 2.155019 2.454556 2.192115 2.319484 18 C 2.138620 2.426399 3.427015 2.499540 3.339739 19 H 2.510991 3.381207 4.291171 3.492399 4.263670 20 C 3.427019 1.349225 2.138609 2.914061 3.811749 21 H 4.291177 2.136516 2.510976 3.998295 4.886631 22 H 4.218065 2.105540 2.579264 2.173698 2.893585 23 H 2.579267 3.278825 4.217997 1.113092 1.769039 16 17 18 19 20 16 C 0.000000 17 H 1.108456 0.000000 18 C 2.914080 3.811692 0.000000 19 H 3.998312 4.886567 1.086253 0.000000 20 C 2.499547 3.339692 1.455287 2.180903 0.000000 21 H 3.492409 4.263625 2.180900 2.457512 1.086255 22 H 1.113090 1.769048 3.549776 4.589539 3.051373 23 H 2.173700 2.893671 3.051278 3.937929 3.549659 21 22 23 21 H 0.000000 22 H 3.938032 0.000000 23 H 4.589413 2.260661 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8426135 1.0524150 0.9866279 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2248282927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= -0.000005 0.000000 -0.000021 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317885711935E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002392172 -0.000001471 0.000994174 2 6 -0.013381637 0.000445583 -0.010955533 3 6 -0.013389242 -0.000443442 -0.010963441 4 1 -0.000106226 0.000000171 0.000064471 5 1 -0.000350207 0.000064606 -0.000146245 6 1 -0.000233828 -0.000000312 0.000169050 7 8 -0.003537381 -0.000040919 0.000256576 8 8 -0.003534725 0.000036916 0.000263113 9 1 -0.000350690 -0.000064522 -0.000146589 10 6 0.014507122 0.003698727 0.008302933 11 1 0.001827549 0.000455747 0.001095486 12 6 0.014495703 -0.003694635 0.008293018 13 1 0.001827101 -0.000455498 0.001094897 14 6 0.002402455 0.000133250 0.001067618 15 1 -0.000087454 -0.000065779 -0.000943383 16 6 0.002397703 -0.000133195 0.001063561 17 1 -0.000087787 0.000066572 -0.000943348 18 6 0.001008700 0.000676094 0.000212009 19 1 -0.000274607 -0.000103421 -0.000340797 20 6 0.001006465 -0.000676336 0.000210485 21 1 -0.000274574 0.000103292 -0.000340546 22 1 -0.000736240 0.000046618 0.000845777 23 1 -0.000736028 -0.000048042 0.000846714 ------------------------------------------------------------------- Cartesian Forces: Max 0.014507122 RMS 0.004252733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000325 Magnitude of corrector gradient = 0.0353244187 Magnitude of analytic gradient = 0.0353258561 Magnitude of difference = 0.0000116693 Angle between gradients (degrees)= 0.0188 Pt 9 Step number 2 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000024436 at pt 31 Maximum DWI gradient std dev = 0.037944564 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.77189 NET REACTION COORDINATE UP TO THIS POINT = 2.31019 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365949 -0.000338 0.389794 2 6 0 -0.778433 -0.672791 -1.113914 3 6 0 -0.778599 0.673382 -1.113516 4 1 0 -2.211584 -0.000670 1.475475 5 1 0 -0.306154 1.450927 -1.673915 6 1 0 -3.410304 -0.000336 0.049736 7 8 0 -1.701000 1.167123 -0.173048 8 8 0 -1.700770 -1.167307 -0.173799 9 1 0 -0.305705 -1.449890 -1.674689 10 6 0 1.301788 1.407542 0.221284 11 1 0 1.131254 2.480546 0.140152 12 6 0 1.302408 -1.407490 0.220578 13 1 0 1.132352 -2.480528 0.138896 14 6 0 0.740071 0.770834 1.458879 15 1 0 -0.282936 1.156096 1.652194 16 6 0 0.740353 -0.771656 1.458468 17 1 0 -0.282540 -1.157390 1.651456 18 6 0 2.046133 0.729870 -0.673002 19 1 0 2.575012 1.226483 -1.482142 20 6 0 2.046453 -0.729039 -0.673363 21 1 0 2.575559 -1.225015 -1.482746 22 1 0 1.359684 -1.130389 2.311610 23 1 0 1.359364 1.129341 2.312148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287693 0.000000 3 C 2.287689 1.346173 0.000000 4 H 1.096599 3.034898 3.034908 0.000000 5 H 3.256965 2.246514 1.068563 3.956823 0.000000 6 H 1.098325 2.955169 2.955152 1.862702 3.835738 7 O 1.456679 2.263104 1.406799 2.083762 2.068512 8 O 1.456681 1.406793 2.263096 2.083766 3.324222 9 H 3.256977 1.068562 2.246515 3.956785 2.900817 10 C 3.932279 3.230768 2.578506 3.987461 2.485787 11 H 4.295060 3.893985 2.912913 4.371966 2.533198 12 C 3.932627 2.578866 3.231165 3.987738 3.787760 13 H 4.295626 2.913511 3.894537 4.372419 4.562008 14 C 3.374168 3.318007 2.988824 3.050863 3.372167 15 H 2.696283 3.352864 2.850938 2.255886 3.339231 16 C 3.374330 2.988918 3.318199 3.051007 3.980812 17 H 2.696508 2.850968 3.353039 2.256144 4.226342 18 C 4.596652 3.184342 2.859433 4.824707 2.656126 19 H 5.424236 3.871489 3.418846 5.758898 2.896251 20 C 4.596803 2.859585 3.184562 4.824822 3.359779 21 H 5.424458 3.419101 3.871772 5.759065 3.937192 22 H 4.341744 4.063884 4.422367 3.837883 5.032158 23 H 4.341610 4.422189 4.063737 3.837789 4.331981 6 7 8 9 10 6 H 0.000000 7 O 2.081901 0.000000 8 O 2.081898 2.334430 0.000000 9 H 3.835803 3.324234 2.068509 0.000000 10 C 4.920911 3.038098 3.975084 3.787303 0.000000 11 H 5.175780 3.137649 4.628796 4.561450 1.089496 12 C 4.921273 3.975429 3.038469 2.485932 2.815033 13 H 5.176391 4.629314 3.138297 2.533636 3.892632 14 C 4.450394 2.962948 3.518484 3.980516 1.500855 15 H 3.699411 2.311393 3.277607 4.226090 2.149902 16 C 4.450552 3.518652 2.963092 3.372077 2.568022 17 H 3.699621 3.277836 2.311500 3.339061 3.336820 18 C 5.552320 3.805542 4.229393 3.359446 1.346490 19 H 6.298868 4.472307 5.071913 3.936823 2.134371 20 C 5.552483 4.229556 3.805695 2.656111 2.433084 21 H 6.299119 5.072139 4.472545 2.896393 3.384756 22 H 5.398693 4.562881 3.942715 4.331995 3.288451 23 H 5.398557 3.942519 4.562778 5.031874 2.110076 11 12 13 14 15 11 H 0.000000 12 C 3.892633 0.000000 13 H 4.961074 1.089495 0.000000 14 C 2.194352 2.568017 3.530948 0.000000 15 H 2.457717 3.336887 4.185468 1.110108 0.000000 16 C 3.530946 1.500854 2.194351 1.542490 2.191090 17 H 4.185383 2.149888 2.457733 2.191088 2.313487 18 C 2.136139 2.433089 3.435233 2.500479 3.318549 19 H 2.507777 3.384759 4.295458 3.496317 4.242273 20 C 3.435234 1.346488 2.136131 2.915941 3.793152 21 H 4.295463 2.134367 2.507764 4.000699 4.865032 22 H 4.219747 2.110090 2.568120 2.173872 2.891547 23 H 2.568143 3.288376 4.219681 1.113606 1.770142 16 17 18 19 20 16 C 0.000000 17 H 1.110110 0.000000 18 C 2.915957 3.793096 0.000000 19 H 4.000714 4.864966 1.086759 0.000000 20 C 2.500483 3.318505 1.458909 2.181184 0.000000 21 H 3.496320 4.242231 2.181182 2.451498 1.086760 22 H 1.113604 1.770150 3.583250 4.628652 3.089142 23 H 2.173875 2.891626 3.089069 3.985457 3.583147 21 22 23 21 H 0.000000 22 H 3.985529 0.000000 23 H 4.628536 2.259730 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8220156 1.0323675 0.9716213 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.7906747683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000267 0.000000 0.000568 Rot= 1.000000 0.000000 0.000143 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391672074987E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-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=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.55D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.45D-05 Max=2.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=3.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.81D-07 Max=6.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.33D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002157231 -0.000001022 0.000684855 2 6 -0.010076843 -0.000495578 -0.007561828 3 6 -0.010079334 0.000496989 -0.007564485 4 1 -0.000046653 0.000000146 0.000030481 5 1 -0.000672845 -0.000062924 -0.000387061 6 1 -0.000222342 -0.000000286 0.000198241 7 8 -0.003610816 -0.000342920 -0.000767006 8 8 -0.003606946 0.000340651 -0.000761132 9 1 -0.000672974 0.000062767 -0.000387319 10 6 0.010976996 0.001904413 0.006221032 11 1 0.001742118 0.000025615 0.001028760 12 6 0.010969782 -0.001902838 0.006215517 13 1 0.001741241 -0.000025057 0.001028253 14 6 0.002573850 0.000353647 0.001483816 15 1 0.000387348 -0.000162348 -0.000854248 16 6 0.002569882 -0.000353383 0.001480248 17 1 0.000386840 0.000163271 -0.000854261 18 6 0.000900088 0.000168338 0.000186616 19 1 -0.000157874 -0.000068509 -0.000095600 20 6 0.000898402 -0.000168245 0.000184907 21 1 -0.000157871 0.000068359 -0.000095689 22 1 -0.000842501 0.000123146 0.000292790 23 1 -0.000842316 -0.000124231 0.000293114 ------------------------------------------------------------------- Cartesian Forces: Max 0.010976996 RMS 0.003204684 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001371 at pt 16 Maximum DWI gradient std dev = 0.022774950 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365889 -0.000338 0.389762 2 6 0 -0.778426 -0.673043 -1.113683 3 6 0 -0.778592 0.673634 -1.113285 4 1 0 -2.211529 -0.000670 1.475432 5 1 0 -0.308037 1.450661 -1.675599 6 1 0 -3.410248 -0.000336 0.049739 7 8 0 -1.700938 1.167043 -0.173144 8 8 0 -1.700707 -1.167227 -0.173895 9 1 0 -0.307586 -1.449625 -1.676371 10 6 0 1.301641 1.407249 0.221217 11 1 0 1.132531 2.479997 0.140851 12 6 0 1.302261 -1.407197 0.220511 13 1 0 1.133625 -2.479978 0.139593 14 6 0 0.740215 0.770898 1.458859 15 1 0 -0.282159 1.156057 1.651513 16 6 0 0.740496 -0.771720 1.458448 17 1 0 -0.281764 -1.157350 1.650775 18 6 0 2.046049 0.729696 -0.672861 19 1 0 2.575099 1.226518 -1.481590 20 6 0 2.046368 -0.728865 -0.673223 21 1 0 2.575646 -1.225050 -1.482195 22 1 0 1.358967 -1.130331 2.311029 23 1 0 1.358646 1.129283 2.311567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287557 0.000000 3 C 2.287554 1.346678 0.000000 4 H 1.096588 3.034697 3.034707 0.000000 5 H 3.256665 2.246583 1.068358 3.957099 0.000000 6 H 1.098318 2.955093 2.955076 1.862667 3.834827 7 O 1.456640 2.263086 1.406427 2.083760 2.068328 8 O 1.456642 1.406421 2.263077 2.083764 3.323850 9 H 3.256678 1.068357 2.246585 3.957061 2.900287 10 C 3.931983 3.230519 2.578072 3.987187 2.488144 11 H 4.295691 3.894519 2.913450 4.372362 2.536584 12 C 3.932330 2.578432 3.230916 3.987464 3.788884 13 H 4.296254 2.914044 3.895067 4.372813 4.563248 14 C 3.374264 3.318013 2.988672 3.050964 3.374276 15 H 2.696515 3.352342 2.850137 2.256433 3.340229 16 C 3.374426 2.988765 3.318205 3.051108 3.982543 17 H 2.696741 2.850168 3.352517 2.256690 4.226959 18 C 4.596446 3.184284 2.859320 4.824476 2.658382 19 H 5.424067 3.871669 3.418855 5.758627 2.898336 20 C 4.596597 2.859473 3.184503 4.824591 3.361297 21 H 5.424289 3.419110 3.871952 5.758794 3.938587 22 H 4.340818 4.062784 4.421467 3.837030 5.033252 23 H 4.340684 4.421289 4.062636 3.836934 4.333429 6 7 8 9 10 6 H 0.000000 7 O 2.081872 0.000000 8 O 2.081869 2.334269 0.000000 9 H 3.834893 3.323864 2.068325 0.000000 10 C 4.920630 3.037878 3.974686 3.788427 0.000000 11 H 5.176601 3.138628 4.629098 4.562693 1.088966 12 C 4.920992 3.975031 3.038249 2.488286 2.814446 13 H 5.177208 4.629612 3.139272 2.537015 3.891712 14 C 4.450479 2.963037 3.518567 3.982246 1.500634 15 H 3.699711 2.311369 3.277505 4.226705 2.148783 16 C 4.450638 3.518734 2.963181 3.374185 2.567786 17 H 3.699921 3.277734 2.311475 3.340059 3.335862 18 C 5.552142 3.805378 4.229121 3.360963 1.346327 19 H 6.298772 4.472143 5.071745 3.938217 2.133989 20 C 5.552305 4.229285 3.805531 2.658365 2.432616 21 H 6.299022 5.071971 4.472381 2.898477 3.384331 22 H 5.397753 4.562023 3.941803 4.333441 3.287844 23 H 5.397616 3.941607 4.561920 5.032966 2.109521 11 12 13 14 15 11 H 0.000000 12 C 3.891713 0.000000 13 H 4.959975 1.088964 0.000000 14 C 2.193645 2.567782 3.530358 0.000000 15 H 2.456881 3.335930 4.184626 1.109374 0.000000 16 C 3.530356 1.500633 2.193644 1.542618 2.190759 17 H 4.184543 2.148770 2.456896 2.190757 2.313408 18 C 2.135462 2.432622 3.434328 2.500227 3.317387 19 H 2.506896 3.384335 4.294670 3.495803 4.240899 20 C 3.434329 1.346325 2.135454 2.915665 3.792014 21 H 4.294675 2.133986 2.506883 4.000303 4.863831 22 H 4.218462 2.109535 2.566604 2.173412 2.890645 23 H 2.566625 3.287769 4.218396 1.112657 1.768793 16 17 18 19 20 16 C 0.000000 17 H 1.109377 0.000000 18 C 2.915681 3.791958 0.000000 19 H 4.000318 4.863765 1.086632 0.000000 20 C 2.500232 3.317343 1.458561 2.180949 0.000000 21 H 3.495807 4.240858 2.180947 2.451568 1.086633 22 H 1.112656 1.768802 3.582651 4.627924 3.088601 23 H 2.173415 2.890723 3.088528 3.984627 3.582548 21 22 23 21 H 0.000000 22 H 3.984700 0.000000 23 H 4.627808 2.259614 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8223516 1.0324499 0.9717060 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8110561028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= -0.000010 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391709272111E-01 A.U. after 9 cycles NFock= 8 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002161857 -0.000001062 0.000710737 2 6 -0.010081870 0.000156536 -0.007751664 3 6 -0.010084537 -0.000155081 -0.007754654 4 1 -0.000041404 0.000000140 0.000036552 5 1 -0.000537830 0.000012578 -0.000338581 6 1 -0.000229414 -0.000000296 0.000196591 7 8 -0.003701356 -0.000194017 -0.000615073 8 8 -0.003697660 0.000191550 -0.000609130 9 1 -0.000538160 -0.000012518 -0.000338851 10 6 0.011095046 0.001941747 0.006287989 11 1 0.001632198 0.000304594 0.000965155 12 6 0.011087907 -0.001939472 0.006282007 13 1 0.001631593 -0.000304320 0.000964602 14 6 0.002504760 0.000052846 0.001235330 15 1 0.000003564 -0.000064542 -0.000750808 16 6 0.002500850 -0.000052642 0.001232183 17 1 0.000003208 0.000065275 -0.000750963 18 6 0.000990027 0.000258986 0.000032027 19 1 -0.000117105 -0.000043456 -0.000176216 20 6 0.000988169 -0.000259166 0.000030554 21 1 -0.000117178 0.000043406 -0.000176211 22 1 -0.000564650 -0.000011538 0.000643919 23 1 -0.000564302 0.000010450 0.000644505 ------------------------------------------------------------------- Cartesian Forces: Max 0.011095046 RMS 0.003226271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000021 Magnitude of corrector gradient = 0.0268000888 Magnitude of analytic gradient = 0.0267994219 Magnitude of difference = 0.0000039898 Angle between gradients (degrees)= 0.0084 Pt 10 Step number 2 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001894 at pt 32 Maximum DWI gradient std dev = 0.039094730 at pt 60 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.77238 NET REACTION COORDINATE UP TO THIS POINT = 3.08258 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375603 -0.000342 0.392573 2 6 0 -0.819241 -0.672395 -1.144159 3 6 0 -0.819414 0.672991 -1.143769 4 1 0 -2.212078 -0.000663 1.476828 5 1 0 -0.335683 1.451078 -1.692830 6 1 0 -3.422985 -0.000352 0.061448 7 8 0 -1.714406 1.166473 -0.176454 8 8 0 -1.714163 -1.166664 -0.177185 9 1 0 -0.335252 -1.450039 -1.693619 10 6 0 1.347166 1.414011 0.246822 11 1 0 1.213286 2.494004 0.188469 12 6 0 1.347759 -1.413951 0.246095 13 1 0 1.214352 -2.493971 0.187187 14 6 0 0.751856 0.770941 1.464827 15 1 0 -0.280491 1.152819 1.616563 16 6 0 0.752121 -0.771761 1.464403 17 1 0 -0.280115 -1.154076 1.615813 18 6 0 2.050944 0.730585 -0.673075 19 1 0 2.571015 1.225034 -1.489479 20 6 0 2.051255 -0.729754 -0.673443 21 1 0 2.571555 -1.223568 -1.490086 22 1 0 1.333823 -1.131457 2.342372 23 1 0 1.333525 1.130356 2.342935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288113 0.000000 3 C 2.288111 1.345386 0.000000 4 H 1.096517 3.043155 3.043165 0.000000 5 H 3.258343 2.245886 1.068121 3.959184 0.000000 6 H 1.098477 2.946967 2.946951 1.862686 3.836088 7 O 1.456856 2.262567 1.407208 2.084040 2.069124 8 O 1.456857 1.407204 2.262563 2.084044 3.324147 9 H 3.258351 1.068121 2.245886 3.959154 2.901117 10 C 3.985053 3.313795 2.678978 4.022739 2.568192 11 H 4.375334 3.991634 3.036908 4.429034 2.650714 12 C 3.985370 2.679291 3.314164 4.023000 3.847310 13 H 4.375860 3.037454 3.992154 4.429468 4.636862 14 C 3.394938 3.370219 3.046843 3.062747 3.408244 15 H 2.686527 3.353095 2.853087 2.254123 3.323265 16 C 3.395080 3.046908 3.370399 3.062878 4.011540 17 H 2.686725 2.853090 3.353254 2.254364 4.211536 18 C 4.611310 3.229278 2.909265 4.830131 2.693511 19 H 5.432559 3.900425 3.452430 5.760146 2.922557 20 C 4.611454 2.909401 3.229496 4.830243 3.390082 21 H 5.432777 3.452674 3.900711 5.760314 3.955613 22 H 4.340620 4.123388 4.477236 3.821161 5.073421 23 H 4.340509 4.477068 4.123279 3.821079 4.379100 6 7 8 9 10 6 H 0.000000 7 O 2.082623 0.000000 8 O 2.082619 2.333137 0.000000 9 H 3.836137 3.324153 2.069123 0.000000 10 C 4.978868 3.100591 4.026338 3.846898 0.000000 11 H 5.266208 3.235257 4.701504 4.636345 1.089823 12 C 4.979192 4.026660 3.100916 2.568330 2.827961 13 H 5.266768 4.701990 3.235848 2.651131 3.910693 14 C 4.471427 2.988762 3.540023 4.011276 1.500490 15 H 3.690996 2.295911 3.263885 4.211315 2.143287 16 C 4.471562 3.540186 2.988865 3.408158 2.571805 17 H 3.691174 3.264101 2.295974 3.323097 3.334253 18 C 5.571148 3.822891 4.245172 3.389773 1.344837 19 H 6.311496 4.482443 5.079870 3.955258 2.132665 20 C 5.571301 4.245337 3.823027 2.693508 2.436875 21 H 6.311737 5.080098 4.482669 2.922711 3.387152 22 H 5.395298 4.573474 3.954696 4.379101 3.297107 23 H 5.395189 3.954555 4.573369 5.073167 2.115262 11 12 13 14 15 11 H 0.000000 12 C 3.910692 0.000000 13 H 4.987975 1.089822 0.000000 14 C 2.193389 2.571801 3.536371 0.000000 15 H 2.463656 3.334320 4.192464 1.111123 0.000000 16 C 3.536368 1.500489 2.193387 1.542702 2.189395 17 H 4.192379 2.143277 2.463681 2.189394 2.306895 18 C 2.133911 2.436878 3.440596 2.501976 3.294892 19 H 2.503842 3.387153 4.299156 3.499066 4.217084 20 C 3.440596 1.344835 2.133905 2.917658 3.771638 21 H 4.299161 2.132662 2.503831 4.002610 4.840729 22 H 4.218743 2.115272 2.552556 2.174371 2.889762 23 H 2.552590 3.297035 4.218673 1.112920 1.770076 16 17 18 19 20 16 C 0.000000 17 H 1.111125 0.000000 18 C 2.917670 3.771576 0.000000 19 H 4.002622 4.840655 1.086954 0.000000 20 C 2.501979 3.294849 1.460339 2.181115 0.000000 21 H 3.499068 4.217044 2.181114 2.448602 1.086955 22 H 1.112919 1.770083 3.615852 4.665488 3.125894 23 H 2.174374 2.889839 3.125832 4.028367 3.615755 21 22 23 21 H 0.000000 22 H 4.028425 0.000000 23 H 4.665376 2.261814 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8040972 1.0109708 0.9557216 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3313927838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000439 0.000000 0.000573 Rot= 1.000000 0.000000 0.000110 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447434009188E-01 A.U. after 12 cycles NFock= 11 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=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.23D-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=6.19D-07 Max=6.30D-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=3.02D-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 -0.001844399 -0.000000763 0.000409757 2 6 -0.007321628 -0.000221593 -0.004917891 3 6 -0.007322074 0.000222049 -0.004918462 4 1 0.000012899 0.000000125 -0.000009965 5 1 -0.000603738 0.000002702 -0.000419302 6 1 -0.000190592 -0.000000238 0.000212623 7 8 -0.003627614 -0.000272545 -0.001331760 8 8 -0.003623867 0.000271540 -0.001327349 9 1 -0.000603904 -0.000002681 -0.000419453 10 6 0.008209947 0.000851683 0.004386780 11 1 0.001370934 -0.000288914 0.000786307 12 6 0.008205291 -0.000850744 0.004383755 13 1 0.001370081 0.000289023 0.000786066 14 6 0.002430476 0.000314575 0.001380352 15 1 0.000472321 -0.000150073 -0.000608243 16 6 0.002427485 -0.000314421 0.001377913 17 1 0.000472027 0.000150907 -0.000608391 18 6 0.000757598 0.000241028 0.000364210 19 1 -0.000069236 -0.000030227 -0.000032683 20 6 0.000756425 -0.000240954 0.000362579 21 1 -0.000069339 0.000030164 -0.000032813 22 1 -0.000604742 0.000097844 0.000087851 23 1 -0.000604351 -0.000098488 0.000088119 ------------------------------------------------------------------- Cartesian Forces: Max 0.008209947 RMS 0.002376031 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= -0.0000096362 Current lowest Hessian eigenvalue = 0.0000095022 Pt 11 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005881 at pt 70 Maximum DWI gradient std dev = 0.030780210 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.77237 NET REACTION COORDINATE UP TO THIS POINT = 3.85495 # 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 -2.386855 -0.000347 0.394897 2 6 0 -0.858949 -0.672179 -1.170928 3 6 0 -0.859123 0.672779 -1.170539 4 1 0 -2.209131 -0.000656 1.476949 5 1 0 -0.370771 1.450904 -1.715220 6 1 0 -3.438613 -0.000369 0.077563 7 8 0 -1.732276 1.165932 -0.183114 8 8 0 -1.732017 -1.166127 -0.183828 9 1 0 -0.370357 -1.449862 -1.716025 10 6 0 1.392242 1.417722 0.271524 11 1 0 1.296053 2.502846 0.236377 12 6 0 1.392812 -1.417656 0.270780 13 1 0 1.297084 -2.502802 0.235069 14 6 0 0.767041 0.770934 1.472109 15 1 0 -0.272420 1.149665 1.584348 16 6 0 0.767290 -0.771753 1.471673 17 1 0 -0.272065 -1.150881 1.583580 18 6 0 2.057503 0.730953 -0.672605 19 1 0 2.569795 1.224423 -1.494670 20 6 0 2.057806 -0.730123 -0.672980 21 1 0 2.570325 -1.222958 -1.495285 22 1 0 1.313590 -1.133143 2.370419 23 1 0 1.313321 1.131994 2.371002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288594 0.000000 3 C 2.288592 1.344958 0.000000 4 H 1.096551 3.047161 3.047168 0.000000 5 H 3.259343 2.245452 1.068009 3.959361 0.000000 6 H 1.098588 2.943590 2.943579 1.862769 3.838219 7 O 1.456975 2.262107 1.407340 2.084257 2.069361 8 O 1.456975 1.407338 2.262105 2.084260 3.323704 9 H 3.259348 1.068009 2.245451 3.959340 2.900766 10 C 4.038281 3.393555 2.775452 4.053977 2.656402 11 H 4.455885 4.087215 3.158060 4.482505 2.773737 12 C 4.038570 2.775732 3.393896 4.054223 3.909354 13 H 4.456370 3.158558 4.087698 4.482917 4.713507 14 C 3.420866 3.422290 3.104454 3.074569 3.451962 15 H 2.684801 3.354800 2.856755 2.255132 3.314751 16 C 3.420986 3.104498 3.422452 3.074687 4.048663 17 H 2.684965 2.856730 3.354929 2.255353 4.202513 18 C 4.628896 3.274569 2.959397 4.833218 2.738958 19 H 5.444162 3.931692 3.488102 5.759295 2.957510 20 C 4.629032 2.959522 3.274778 4.833329 3.426533 21 H 5.444373 3.488336 3.931970 5.759462 3.980948 22 H 4.345021 4.180138 4.529947 3.806623 5.119260 23 H 4.344938 4.529798 4.180060 3.806559 4.431149 6 7 8 9 10 6 H 0.000000 7 O 2.083218 0.000000 8 O 2.083215 2.332059 0.000000 9 H 3.838253 3.323706 2.069361 0.000000 10 C 5.038429 3.167445 4.079781 3.908983 0.000000 11 H 5.358019 3.336778 4.775682 4.713035 1.089946 12 C 5.038720 4.080088 3.167726 2.656538 2.835378 13 H 5.358526 4.776140 3.337309 2.774132 3.921847 14 C 4.497466 3.023637 3.569262 4.048433 1.500205 15 H 3.690225 2.292460 3.258798 4.202332 2.136928 16 C 4.497577 3.569423 3.023698 3.451882 2.573854 17 H 3.690365 3.258996 2.292471 3.314581 3.330034 18 C 5.595076 3.845938 4.265944 3.426250 1.343727 19 H 6.330324 4.497935 5.092998 3.980615 2.131535 20 C 5.595219 4.266113 3.846054 2.738967 2.438914 21 H 6.330554 5.093228 4.498144 2.957672 3.388611 22 H 5.396647 4.591686 3.975046 4.431141 3.304309 23 H 5.396572 3.974962 4.591579 5.119037 2.120300 11 12 13 14 15 11 H 0.000000 12 C 3.921846 0.000000 13 H 5.005648 1.089945 0.000000 14 C 2.192352 2.573851 3.539571 0.000000 15 H 2.471484 3.330104 4.198143 1.111986 0.000000 16 C 3.539569 1.500204 2.192350 1.542688 2.187588 17 H 4.198056 2.136920 2.471517 2.187588 2.300546 18 C 2.132055 2.438916 3.443730 2.503336 3.270733 19 H 2.500662 3.388611 4.301627 3.501050 4.190958 20 C 3.443731 1.343726 2.132051 2.919016 3.749544 21 H 4.301632 2.131533 2.500654 4.004106 4.816085 22 H 4.216024 2.120309 2.536919 2.175129 2.888693 23 H 2.536958 3.304235 4.215947 1.112112 1.770228 16 17 18 19 20 16 C 0.000000 17 H 1.111989 0.000000 18 C 2.919024 3.749474 0.000000 19 H 4.004115 4.816001 1.087082 0.000000 20 C 2.503338 3.270687 1.461076 2.181183 0.000000 21 H 3.501052 4.190917 2.181182 2.447381 1.087083 22 H 1.112111 1.770235 3.645306 4.698413 3.158886 23 H 2.175131 2.888772 3.158826 4.065795 3.645211 21 22 23 21 H 0.000000 22 H 4.065848 0.000000 23 H 4.698301 2.265138 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7888167 0.9882624 0.9385331 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8355158386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000640 0.000000 0.000550 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488259733401E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.63D-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 -0.001559770 -0.000000537 0.000219360 2 6 -0.005136506 -0.000107519 -0.003079445 3 6 -0.005136426 0.000107525 -0.003079503 4 1 0.000044085 0.000000106 -0.000058320 5 1 -0.000489389 0.000011318 -0.000336558 6 1 -0.000137044 -0.000000178 0.000211954 7 8 -0.003499455 -0.000153994 -0.001528559 8 8 -0.003496573 0.000153601 -0.001525746 9 1 -0.000489527 -0.000011283 -0.000336631 10 6 0.005916999 0.000302086 0.002913622 11 1 0.000974101 -0.000417028 0.000532119 12 6 0.005913912 -0.000301472 0.002912037 13 1 0.000973402 0.000416898 0.000532066 14 6 0.002225933 0.000268287 0.001167046 15 1 0.000474357 -0.000124980 -0.000384543 16 6 0.002223788 -0.000268216 0.001165458 17 1 0.000474263 0.000125661 -0.000384718 18 6 0.000758091 0.000274097 0.000551786 19 1 -0.000022823 -0.000016373 0.000006934 20 6 0.000757272 -0.000274028 0.000550491 21 1 -0.000022947 0.000016342 0.000006831 22 1 -0.000373086 0.000078819 -0.000027981 23 1 -0.000372659 -0.000079133 -0.000027700 ------------------------------------------------------------------- Cartesian Forces: Max 0.005916999 RMS 0.001744075 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006407 at pt 35 Maximum DWI gradient std dev = 0.039557723 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.77213 NET REACTION COORDINATE UP TO THIS POINT = 4.62708 # 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 -2.400113 -0.000351 0.396696 2 6 0 -0.897482 -0.672059 -1.194175 3 6 0 -0.897656 0.672660 -1.193786 4 1 0 -2.203025 -0.000649 1.475541 5 1 0 -0.408438 1.450598 -1.737940 6 1 0 -3.457430 -0.000388 0.098182 7 8 0 -1.755337 1.165677 -0.192997 8 8 0 -1.755063 -1.165875 -0.193694 9 1 0 -0.408039 -1.449556 -1.738758 10 6 0 1.436129 1.419519 0.294504 11 1 0 1.374077 2.507501 0.280042 12 6 0 1.436677 -1.419449 0.293745 13 1 0 1.375073 -2.507448 0.278712 14 6 0 0.786197 0.770901 1.480521 15 1 0 -0.258215 1.146621 1.558194 16 6 0 0.786429 -0.771718 1.480073 17 1 0 -0.257881 -1.147798 1.557404 18 6 0 2.067085 0.731142 -0.670663 19 1 0 2.572228 1.224167 -1.497505 20 6 0 2.067379 -0.730311 -0.671045 21 1 0 2.572745 -1.222701 -1.498129 22 1 0 1.302138 -1.134971 2.394975 23 1 0 1.301902 1.133780 2.395575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289096 0.000000 3 C 2.289095 1.344718 0.000000 4 H 1.096699 3.046739 3.046742 0.000000 5 H 3.260168 2.245109 1.068001 3.956402 0.000000 6 H 1.098649 2.945278 2.945271 1.862967 3.843574 7 O 1.457085 2.261757 1.407218 2.084408 2.069340 8 O 1.457085 1.407217 2.261756 2.084411 3.323255 9 H 3.260171 1.068001 2.245109 3.956390 2.900154 10 C 4.091849 3.469381 2.866942 4.081074 2.744853 11 H 4.532929 4.176470 3.271022 4.529426 2.892517 12 C 4.092114 2.867194 3.469694 4.081307 3.971066 13 H 4.533375 3.271476 4.176916 4.529816 4.786849 14 C 3.452836 3.474321 3.161792 3.087193 3.499662 15 H 2.693019 3.360326 2.864772 2.259502 3.313528 16 C 3.452936 3.161818 3.474463 3.087298 4.089255 17 H 2.693146 2.864717 3.360420 2.259699 4.199241 18 C 4.650828 3.321400 3.011107 4.834827 2.790146 19 H 5.460002 3.965674 3.526541 5.756928 2.998908 20 C 4.650957 3.011223 3.321598 4.834934 3.467607 21 H 5.460204 3.526765 3.965942 5.757092 4.011420 22 H 4.357424 4.234928 4.581029 3.797133 5.166452 23 H 4.357371 4.580900 4.234878 3.797092 4.484594 6 7 8 9 10 6 H 0.000000 7 O 2.083654 0.000000 8 O 2.083652 2.331552 0.000000 9 H 3.843595 3.323256 2.069340 0.000000 10 C 5.099176 3.238448 4.135977 3.970730 0.000000 11 H 5.446654 3.437658 4.848673 4.786417 1.089846 12 C 5.099438 4.136272 3.238688 2.744987 2.838968 13 H 5.447112 4.849106 3.438130 2.892890 3.927474 14 C 4.529251 3.068535 3.607229 4.089057 1.499918 15 H 3.698951 2.303998 3.264552 4.199103 2.131240 16 C 4.529339 3.607387 3.068557 3.499585 2.574724 17 H 3.699053 3.264727 2.303958 3.313350 3.325012 18 C 5.625525 3.876583 4.293598 3.467349 1.342951 19 H 6.356298 4.520285 5.112501 4.011108 2.130770 20 C 5.625657 4.293770 3.876679 2.790165 2.439781 21 H 6.356514 5.112731 4.520476 2.999073 3.389212 22 H 5.405185 4.619387 4.006076 4.484575 3.309888 23 H 5.405144 4.006049 4.619281 5.166258 2.124656 11 12 13 14 15 11 H 0.000000 12 C 3.927473 0.000000 13 H 5.014949 1.089845 0.000000 14 C 2.191469 2.574722 3.541001 0.000000 15 H 2.479928 3.325087 4.202014 1.112652 0.000000 16 C 3.541001 1.499917 2.191467 1.542619 2.185728 17 H 4.201923 2.131233 2.479968 2.185730 2.294420 18 C 2.130623 2.439782 3.445092 2.503967 3.247683 19 H 2.498436 3.389212 4.302683 3.501999 4.165899 20 C 3.445093 1.342950 2.130620 2.919641 3.728373 21 H 4.302686 2.130768 2.498431 4.004817 4.792612 22 H 4.212567 2.124664 2.523407 2.175953 2.888004 23 H 2.523449 3.309808 4.212482 1.111286 1.770688 16 17 18 19 20 16 C 0.000000 17 H 1.112655 0.000000 18 C 2.919647 3.728293 0.000000 19 H 4.004823 4.792516 1.087157 0.000000 20 C 2.503968 3.247632 1.461453 2.181260 0.000000 21 H 3.502000 4.165854 2.181260 2.446868 1.087157 22 H 1.111285 1.770692 3.669559 4.725470 3.185879 23 H 2.175955 2.888088 3.185818 4.096092 3.669461 21 22 23 21 H 0.000000 22 H 4.096145 0.000000 23 H 4.725355 2.268752 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7762264 0.9642736 0.9197363 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.2916755876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000891 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517507531038E-01 A.U. after 11 cycles NFock= 10 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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.89D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.18D-07 Max=5.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001321562 -0.000000334 0.000095650 2 6 -0.003521781 -0.000049554 -0.001869736 3 6 -0.003521717 0.000049389 -0.001869770 4 1 0.000042595 0.000000095 -0.000113384 5 1 -0.000363087 0.000010890 -0.000233206 6 1 -0.000064927 -0.000000119 0.000193891 7 8 -0.003184465 -0.000074979 -0.001420805 8 8 -0.003182641 0.000074757 -0.001419248 9 1 -0.000363153 -0.000010858 -0.000233198 10 6 0.004077896 0.000070152 0.001806234 11 1 0.000626476 -0.000383117 0.000316639 12 6 0.004075832 -0.000069738 0.001805405 13 1 0.000625972 0.000382904 0.000316670 14 6 0.001939264 0.000200240 0.000909842 15 1 0.000402091 -0.000092226 -0.000203930 16 6 0.001937801 -0.000200178 0.000908851 17 1 0.000402104 0.000092722 -0.000204078 18 6 0.000862166 0.000242021 0.000638201 19 1 0.000015367 -0.000010635 0.000030004 20 6 0.000861643 -0.000241936 0.000637289 21 1 0.000015273 0.000010619 0.000029945 22 1 -0.000180746 0.000055805 -0.000060765 23 1 -0.000180401 -0.000055919 -0.000060502 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077896 RMS 0.001271334 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005296 at pt 46 Maximum DWI gradient std dev = 0.044510013 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.77173 NET REACTION COORDINATE UP TO THIS POINT = 5.39881 # 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 -2.415976 -0.000355 0.397781 2 6 0 -0.934825 -0.671990 -1.213857 3 6 0 -0.934999 0.672590 -1.213469 4 1 0 -2.195754 -0.000642 1.472357 5 1 0 -0.446386 1.450304 -1.758543 6 1 0 -3.479404 -0.000405 0.121868 7 8 0 -1.783600 1.165683 -0.205398 8 8 0 -1.783314 -1.165883 -0.206084 9 1 0 -0.445996 -1.449263 -1.759367 10 6 0 1.477592 1.420205 0.314630 11 1 0 1.442510 2.509224 0.316134 12 6 0 1.478122 -1.420131 0.313860 13 1 0 1.443473 -2.509164 0.314785 14 6 0 0.809174 0.770887 1.489598 15 1 0 -0.238415 1.143718 1.540146 16 6 0 0.809391 -0.771702 1.489140 17 1 0 -0.238102 -1.144858 1.539335 18 6 0 2.081358 0.731238 -0.666579 19 1 0 2.580570 1.224013 -1.497223 20 6 0 2.081644 -0.730406 -0.666966 21 1 0 2.581076 -1.222546 -1.497854 22 1 0 1.301440 -1.136628 2.415460 23 1 0 1.301236 1.135404 2.416074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289602 0.000000 3 C 2.289601 1.344579 0.000000 4 H 1.096910 3.042432 3.042434 0.000000 5 H 3.260894 2.244858 1.068030 3.950221 0.000000 6 H 1.098638 2.951282 2.951278 1.863217 3.852233 7 O 1.457179 2.261515 1.406937 2.084478 2.069157 8 O 1.457179 1.406937 2.261514 2.084480 3.322942 9 H 3.260896 1.068030 2.244858 3.950214 2.899567 10 C 4.145453 3.540242 2.952052 4.105193 2.828542 11 H 4.603538 4.255904 3.371270 4.568724 2.998920 12 C 4.145697 2.952279 3.540532 4.105414 4.029638 13 H 4.603950 3.371685 4.256318 4.569094 4.852592 14 C 3.491200 3.525918 3.218443 3.102442 3.548022 15 H 2.712134 3.371397 2.879165 2.268332 3.319427 16 C 3.491280 3.218451 3.526042 3.102533 4.130585 17 H 2.712226 2.879079 3.371456 2.268505 4.201696 18 C 4.679114 3.371339 3.066095 4.837807 2.845862 19 H 5.482297 4.004138 3.569847 5.755992 3.046630 20 C 4.679236 3.066201 3.371528 4.837911 3.512545 21 H 5.482492 3.570060 4.004397 5.756154 4.046926 22 H 4.379649 4.288207 4.630773 3.796086 5.212429 23 H 4.379625 4.630663 4.288185 3.796068 4.536604 6 7 8 9 10 6 H 0.000000 7 O 2.083895 0.000000 8 O 2.083893 2.331566 0.000000 9 H 3.852245 3.322942 2.069157 0.000000 10 C 5.160145 3.312187 4.194342 4.029330 0.000000 11 H 5.528219 3.533395 4.917831 4.852193 1.089585 12 C 5.160382 4.194626 3.312393 2.828666 2.840336 13 H 5.528635 4.918240 3.533817 2.999265 3.929517 14 C 4.566999 3.122715 3.653411 4.130411 1.499648 15 H 3.718136 2.331309 3.281812 4.201598 2.126739 16 C 4.567066 3.653563 3.122704 3.547941 2.574960 17 H 3.718202 3.281960 2.331224 3.319234 3.320099 18 C 5.663834 3.916545 4.329759 3.512305 1.342378 19 H 6.390926 4.551724 5.140245 4.046631 2.130225 20 C 5.663957 4.329932 3.916625 2.845885 2.439987 21 H 6.391130 5.140474 4.551899 3.046794 3.389234 22 H 5.422917 4.656931 4.048340 4.536569 3.313897 23 H 5.422910 4.048363 4.656831 5.212258 2.127976 11 12 13 14 15 11 H 0.000000 12 C 3.929517 0.000000 13 H 5.018388 1.089585 0.000000 14 C 2.190878 2.574958 3.541364 0.000000 15 H 2.487634 3.320180 4.204022 1.113104 0.000000 16 C 3.541364 1.499648 2.190877 1.542589 2.183880 17 H 4.203926 2.126732 2.487679 2.183883 2.288576 18 C 2.129574 2.439988 3.445313 2.503821 3.228176 19 H 2.497040 3.389234 4.302671 3.502037 4.144723 20 C 3.445313 1.342378 2.129572 2.919560 3.710304 21 H 4.302673 2.130224 2.497036 4.004782 4.772649 22 H 4.209431 2.127984 2.513337 2.176732 2.887439 23 H 2.513382 3.313812 4.209337 1.110565 1.771396 16 17 18 19 20 16 C 0.000000 17 H 1.113107 0.000000 18 C 2.919563 3.710214 0.000000 19 H 4.004786 4.772541 1.087202 0.000000 20 C 2.503822 3.228119 1.461644 2.181286 0.000000 21 H 3.502037 4.144673 2.181286 2.446559 1.087202 22 H 1.110564 1.771398 3.687297 4.745302 3.205477 23 H 2.176734 2.887530 3.205416 4.118062 3.687197 21 22 23 21 H 0.000000 22 H 4.118116 0.000000 23 H 4.745182 2.272032 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664346 0.9392209 0.8992534 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6979082674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.001146 0.000000 0.000656 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538133743028E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=1.17D-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=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.84D-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 -0.001129965 -0.000000188 0.000011035 2 6 -0.002377995 -0.000024501 -0.001094170 3 6 -0.002378018 0.000024291 -0.001094247 4 1 0.000015586 0.000000080 -0.000159056 5 1 -0.000251741 0.000007576 -0.000144168 6 1 0.000006139 -0.000000065 0.000157588 7 8 -0.002702885 -0.000047158 -0.001124237 8 8 -0.002701898 0.000046946 -0.001123446 9 1 -0.000251745 -0.000007562 -0.000144129 10 6 0.002668354 0.000002063 0.001055122 11 1 0.000364332 -0.000249863 0.000165990 12 6 0.002667012 -0.000001802 0.001054684 13 1 0.000364019 0.000249674 0.000166026 14 6 0.001573335 0.000120159 0.000642782 15 1 0.000288635 -0.000054704 -0.000078332 16 6 0.001572364 -0.000120078 0.000642181 17 1 0.000288674 0.000055024 -0.000078455 18 6 0.000991174 0.000153704 0.000577920 19 1 0.000050386 -0.000006523 0.000037080 20 6 0.000990857 -0.000153568 0.000577342 21 1 0.000050329 0.000006519 0.000037046 22 1 -0.000048595 0.000031919 -0.000042379 23 1 -0.000048354 -0.000031943 -0.000042175 ------------------------------------------------------------------- Cartesian Forces: Max 0.002702885 RMS 0.000916243 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003805 at pt 34 Maximum DWI gradient std dev = 0.041797548 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.77145 NET REACTION COORDINATE UP TO THIS POINT = 6.17026 # 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 -2.435298 -0.000358 0.397742 2 6 0 -0.970884 -0.671953 -1.229733 3 6 0 -0.971059 0.672551 -1.229346 4 1 0 -2.191287 -0.000637 1.467348 5 1 0 -0.482987 1.450075 -1.775244 6 1 0 -3.504414 -0.000420 0.145242 7 8 0 -1.816235 1.165823 -0.218948 8 8 0 -1.815941 -1.166025 -0.219625 9 1 0 -0.482600 -1.449037 -1.776069 10 6 0 1.515694 1.420386 0.330957 11 1 0 1.498513 2.509503 0.342788 12 6 0 1.516206 -1.420309 0.330178 13 1 0 1.499446 -2.509437 0.341424 14 6 0 0.834822 0.770896 1.498393 15 1 0 -0.214678 1.141172 1.530317 16 6 0 0.835024 -0.771707 1.497925 17 1 0 -0.214385 -1.142280 1.529484 18 6 0 2.101862 0.731282 -0.660206 19 1 0 2.597414 1.223896 -1.493177 20 6 0 2.102142 -0.730448 -0.660597 21 1 0 2.597912 -1.222428 -1.493814 22 1 0 1.311046 -1.137872 2.431507 23 1 0 1.310874 1.136623 2.432132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290027 0.000000 3 C 2.290026 1.344504 0.000000 4 H 1.097086 3.035505 3.035506 0.000000 5 H 3.261463 2.244690 1.068065 3.941732 0.000000 6 H 1.098528 2.959778 2.959776 1.863402 3.862800 7 O 1.457232 2.261355 1.406608 2.084439 2.068915 8 O 1.457232 1.406608 2.261355 2.084440 3.322754 9 H 3.261465 1.068065 2.244690 3.941729 2.899112 10 C 4.199204 3.605095 3.029479 4.129455 2.903737 11 H 4.666614 4.323471 3.456122 4.602179 3.087845 12 C 4.199430 3.029682 3.605366 4.129664 4.082729 13 H 4.666997 3.456503 4.323860 4.602531 4.907959 14 C 3.535527 3.575620 3.272833 3.123069 3.593689 15 H 2.741710 3.387794 2.899562 2.283566 3.330787 16 C 3.535589 3.272823 3.575727 3.123146 4.169785 17 H 2.741766 2.899443 3.387817 2.283714 4.208762 18 C 4.715970 3.425668 3.125734 4.846991 2.905412 19 H 5.513852 4.049247 3.620440 5.761584 3.101546 20 C 4.716087 3.125832 3.425849 4.847092 3.560900 21 H 5.514040 3.620644 4.049498 5.761743 4.088204 22 H 4.411942 4.339235 4.678406 3.806474 5.254786 23 H 4.411947 4.678314 4.339240 3.806481 4.584562 6 7 8 9 10 6 H 0.000000 7 O 2.083916 0.000000 8 O 2.083915 2.331849 0.000000 9 H 3.862808 3.322755 2.068915 0.000000 10 C 5.220600 3.386584 4.253523 4.082441 0.000000 11 H 5.600715 3.620577 4.981106 4.907586 1.089316 12 C 5.220815 4.253797 3.386761 2.903847 2.840695 13 H 5.601095 4.981496 3.620956 3.088160 3.929871 14 C 4.610305 3.183290 3.705373 4.169629 1.499443 15 H 3.747536 2.371818 3.309003 4.208700 2.123820 16 C 4.610353 3.705517 3.183250 3.593598 2.574956 17 H 3.747567 3.309120 2.371693 3.330573 3.316157 18 C 5.710908 3.966740 4.375279 3.560672 1.341963 19 H 6.435501 4.594272 5.177969 4.087920 2.129834 20 C 5.711023 4.375452 3.966807 2.905432 2.439916 21 H 6.435696 5.178197 4.594435 3.101705 3.389019 22 H 5.450638 4.702320 4.099676 4.584505 3.316455 23 H 5.450663 4.099743 4.702231 5.254630 2.130119 11 12 13 14 15 11 H 0.000000 12 C 3.929871 0.000000 13 H 5.018940 1.089316 0.000000 14 C 2.190585 2.574954 3.541312 0.000000 15 H 2.493507 3.316245 4.204597 1.113361 0.000000 16 C 3.541312 1.499443 2.190584 1.542603 2.182207 17 H 4.204495 2.123813 2.493556 2.182211 2.283452 18 C 2.128872 2.439917 3.445059 2.503300 3.214461 19 H 2.496224 3.389020 4.302218 3.501633 4.129918 20 C 3.445059 1.341962 2.128871 2.919139 3.697394 21 H 4.302219 2.129834 2.496222 4.004389 4.758428 22 H 4.207283 2.130128 2.507016 2.177358 2.886871 23 H 2.507064 3.316364 4.207181 1.110068 1.772174 16 17 18 19 20 16 C 0.000000 17 H 1.113364 0.000000 18 C 2.919141 3.697293 0.000000 19 H 4.004391 4.758307 1.087236 0.000000 20 C 2.503300 3.214398 1.461730 2.181272 0.000000 21 H 3.501632 4.129863 2.181272 2.446324 1.087236 22 H 1.110067 1.772175 3.698353 4.757713 3.217597 23 H 2.177360 2.886968 3.217533 4.131689 3.698248 21 22 23 21 H 0.000000 22 H 4.131745 0.000000 23 H 4.757588 2.274495 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7596773 0.9135627 0.8773204 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0710291830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.001342 0.000000 0.000680 Rot= 1.000000 0.000000 -0.000118 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552537920170E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.32D-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 -0.000978397 -0.000000106 -0.000051528 2 6 -0.001584897 -0.000014214 -0.000595880 3 6 -0.001584939 0.000014005 -0.000595952 4 1 -0.000020078 0.000000065 -0.000166733 5 1 -0.000165507 0.000005191 -0.000080492 6 1 0.000042843 -0.000000030 0.000106982 7 8 -0.002132317 -0.000043205 -0.000771825 8 8 -0.002131836 0.000042984 -0.000771403 9 1 -0.000165488 -0.000005192 -0.000080456 10 6 0.001675362 0.000005163 0.000603539 11 1 0.000195532 -0.000110828 0.000079444 12 6 0.001674552 -0.000005008 0.000603288 13 1 0.000195369 0.000110713 0.000079454 14 6 0.001172569 0.000054818 0.000390691 15 1 0.000180456 -0.000022124 -0.000011776 16 6 0.001171901 -0.000054731 0.000390317 17 1 0.000180491 0.000022318 -0.000011888 18 6 0.001044951 0.000057025 0.000424958 19 1 0.000075332 -0.000003010 0.000031773 20 6 0.001044754 -0.000056850 0.000424657 21 1 0.000075304 0.000003015 0.000031755 22 1 0.000016938 0.000013986 -0.000014534 23 1 0.000017105 -0.000013986 -0.000014392 ------------------------------------------------------------------- Cartesian Forces: Max 0.002132317 RMS 0.000650906 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002927 at pt 35 Maximum DWI gradient std dev = 0.033508773 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.77145 NET REACTION COORDINATE UP TO THIS POINT = 6.94171 # 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 -2.459219 -0.000361 0.395993 2 6 0 -1.005289 -0.671939 -1.241243 3 6 0 -1.005466 0.672531 -1.240859 4 1 0 -2.195065 -0.000632 1.460864 5 1 0 -0.517002 1.449925 -1.786661 6 1 0 -3.532643 -0.000433 0.163453 7 8 0 -1.851797 1.165966 -0.231904 8 8 0 -1.851496 -1.166171 -0.232574 9 1 0 -0.516615 -1.448892 -1.787484 10 6 0 1.550566 1.420433 0.343186 11 1 0 1.542954 2.509425 0.360420 12 6 0 1.551065 -1.420352 0.342399 13 1 0 1.543863 -2.509356 0.359045 14 6 0 0.861111 0.770912 1.505399 15 1 0 -0.189505 1.139191 1.525494 16 6 0 0.861298 -0.771719 1.504922 17 1 0 -0.189234 -1.140267 1.524634 18 6 0 2.129222 0.731296 -0.652013 19 1 0 2.624311 1.223815 -1.485366 20 6 0 2.129497 -0.730460 -0.652407 21 1 0 2.624804 -1.222343 -1.486006 22 1 0 1.327162 -1.138617 2.443041 23 1 0 1.327025 1.137346 2.443676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290300 0.000000 3 C 2.290299 1.344470 0.000000 4 H 1.097145 3.027805 3.027805 0.000000 5 H 3.261827 2.244596 1.068100 3.932738 0.000000 6 H 1.098323 2.968435 2.968434 1.863435 3.873057 7 O 1.457236 2.261246 1.406323 2.084286 2.068714 8 O 1.457236 1.406323 2.261245 2.084287 3.322652 9 H 3.261829 1.068100 2.244596 3.932736 2.898817 10 C 4.254389 3.663446 3.098686 4.159132 2.968494 11 H 4.724159 4.379491 3.526005 4.635099 3.158467 12 C 4.254601 3.098869 3.663702 4.159333 4.128957 13 H 4.724520 3.526358 4.379860 4.635438 4.952486 14 C 3.584723 3.620678 3.322005 3.152376 3.632893 15 H 2.779559 3.405955 2.921689 2.307735 3.342780 16 C 3.584766 3.321976 3.620770 3.152438 4.203561 17 H 2.779577 2.921533 3.405939 2.307854 4.216776 18 C 4.763133 3.484454 3.190056 4.868206 2.967550 19 H 5.557014 4.102131 3.679535 5.779786 3.163820 20 C 4.763245 3.190147 3.484630 4.868305 3.611726 21 H 5.557198 3.679732 4.102378 5.779944 4.135499 22 H 4.452271 4.385438 4.721496 3.829590 5.290734 23 H 4.452306 4.721423 4.385472 3.829625 4.625353 6 7 8 9 10 6 H 0.000000 7 O 2.083756 0.000000 8 O 2.083756 2.332137 0.000000 9 H 3.873062 3.322653 2.068715 0.000000 10 C 5.281116 3.459994 4.312314 4.128683 0.000000 11 H 5.665674 3.698656 5.038247 4.952130 1.089155 12 C 5.281314 4.312578 3.460147 2.968588 2.840786 13 H 5.666027 5.038623 3.699003 3.158756 3.929827 14 C 4.658419 3.245637 3.759133 4.203420 1.499321 15 H 3.785560 2.419169 3.341812 4.216752 2.122451 16 C 4.658448 3.759264 3.245572 3.632787 2.574928 17 H 3.785554 3.341894 2.419001 3.342536 3.313595 18 C 5.766899 4.026654 4.429721 3.611505 1.341706 19 H 6.490414 4.648662 5.226315 4.135222 2.129598 20 C 5.767009 4.429893 4.026712 2.967567 2.439817 21 H 6.490603 5.226542 4.648818 3.163974 3.388834 22 H 5.487229 4.751022 4.154942 4.625270 3.317837 23 H 5.487288 4.155052 4.750947 5.290591 2.131236 11 12 13 14 15 11 H 0.000000 12 C 3.929827 0.000000 13 H 5.018781 1.089155 0.000000 14 C 2.190505 2.574926 3.541248 0.000000 15 H 2.497269 3.313692 4.204410 1.113475 0.000000 16 C 3.541249 1.499321 2.190505 1.542631 2.180868 17 H 4.204298 2.122443 2.497324 2.180872 2.279458 18 C 2.128491 2.439818 3.444809 2.502819 3.206932 19 H 2.495807 3.388835 4.301835 3.501238 4.121893 20 C 3.444809 1.341706 2.128490 2.918741 3.690070 21 H 4.301835 2.129598 2.495805 4.004021 4.750401 22 H 4.206197 2.131245 2.503782 2.177769 2.886275 23 H 2.503833 3.317737 4.206084 1.109826 1.772830 16 17 18 19 20 16 C 0.000000 17 H 1.113478 0.000000 18 C 2.918742 3.689957 0.000000 19 H 4.004022 4.750265 1.087274 0.000000 20 C 2.502818 3.206862 1.461756 2.181250 0.000000 21 H 3.501237 4.121831 2.181250 2.446158 1.087274 22 H 1.109825 1.772831 3.703949 4.764038 3.223683 23 H 2.177772 2.886382 3.223614 4.138574 3.703835 21 22 23 21 H 0.000000 22 H 4.138634 0.000000 23 H 4.763902 2.275964 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7563702 0.8879499 0.8544352 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4490892868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.001419 0.000000 0.000615 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562551662861E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.27D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000852862 -0.000000063 -0.000096517 2 6 -0.001039169 -0.000011028 -0.000273002 3 6 -0.001039211 0.000010829 -0.000273067 4 1 -0.000045622 0.000000042 -0.000121356 5 1 -0.000104429 0.000003438 -0.000038184 6 1 0.000025406 -0.000000010 0.000052791 7 8 -0.001571743 -0.000034354 -0.000469883 8 8 -0.001571513 0.000034158 -0.000469619 9 1 -0.000104412 -0.000003448 -0.000038160 10 6 0.001054066 0.000016286 0.000341986 11 1 0.000104659 -0.000030664 0.000037150 12 6 0.001053636 -0.000016180 0.000341844 13 1 0.000104593 0.000030622 0.000037143 14 6 0.000797714 0.000021224 0.000178033 15 1 0.000108700 -0.000003732 0.000005904 16 6 0.000797205 -0.000021150 0.000177757 17 1 0.000108736 0.000003861 0.000005793 18 6 0.000974837 0.000002157 0.000280286 19 1 0.000083169 -0.000001093 0.000024594 20 6 0.000974729 -0.000001996 0.000280186 21 1 0.000083165 0.000001102 0.000024591 22 1 0.000029103 0.000005533 -0.000004188 23 1 0.000029241 -0.000005533 -0.000004079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571743 RMS 0.000456685 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002131 at pt 47 Maximum DWI gradient std dev = 0.027390135 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.77148 NET REACTION COORDINATE UP TO THIS POINT = 7.71319 # 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 -2.488880 -0.000363 0.392017 2 6 0 -1.037248 -0.671936 -1.247473 3 6 0 -1.037426 0.672521 -1.247091 4 1 0 -2.212295 -0.000628 1.453679 5 1 0 -0.547039 1.449840 -1.791354 6 1 0 -3.564667 -0.000442 0.171791 7 8 0 -1.888752 1.166048 -0.242667 8 8 0 -1.888447 -1.166256 -0.243331 9 1 0 -0.546652 -1.448816 -1.792173 10 6 0 1.583377 1.420474 0.351618 11 1 0 1.579939 2.509387 0.371195 12 6 0 1.583866 -1.420388 0.350826 13 1 0 1.580835 -2.509313 0.369814 14 6 0 0.885612 0.770927 1.508771 15 1 0 -0.165686 1.137760 1.519694 16 6 0 0.885781 -0.771728 1.508283 17 1 0 -0.165440 -1.138803 1.518795 18 6 0 2.162973 0.731299 -0.642842 19 1 0 2.661294 1.223764 -1.474365 20 6 0 2.163246 -0.730459 -0.643237 21 1 0 2.661789 -1.222288 -1.475003 22 1 0 1.343545 -1.138977 2.450166 23 1 0 1.343456 1.137683 2.450809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290452 0.000000 3 C 2.290451 1.344457 0.000000 4 H 1.097099 3.021194 3.021193 0.000000 5 H 3.262046 2.244558 1.068141 3.925198 0.000000 6 H 1.098097 2.975409 2.975408 1.863369 3.881151 7 O 1.457220 2.261167 1.406127 2.084083 2.068614 8 O 1.457221 1.406127 2.261167 2.084084 3.322606 9 H 3.262047 1.068142 2.244559 3.925197 2.898656 10 C 4.313199 3.715232 3.159733 4.200142 3.021898 11 H 4.780645 4.426124 3.583787 4.674718 3.212989 12 C 4.313401 3.159902 3.715478 4.200338 4.167482 13 H 4.780994 3.584123 4.426482 4.675051 4.987323 14 C 3.637200 3.657339 3.361924 3.193017 3.661180 15 H 2.822093 3.419333 2.937938 2.342839 3.347517 16 C 3.637223 3.361873 3.657413 3.193063 4.227996 17 H 2.822065 2.937730 3.419266 2.342926 4.219452 18 C 4.821410 3.546275 3.257472 4.906536 3.029777 19 H 5.613035 4.162255 3.746472 5.815879 3.231872 20 C 4.821521 3.257559 3.546448 4.906635 3.662994 21 H 5.613221 3.746670 4.162503 5.816041 4.187711 22 H 4.496654 4.422538 4.756076 3.864301 5.316651 23 H 4.496729 4.756024 4.422605 3.864374 4.654821 6 7 8 9 10 6 H 0.000000 7 O 2.083546 0.000000 8 O 2.083545 2.332304 0.000000 9 H 3.881154 3.322607 2.068615 0.000000 10 C 5.343565 3.531797 4.370206 4.167216 0.000000 11 H 5.727650 3.770041 5.090943 4.986975 1.089095 12 C 5.343752 4.370465 3.531935 3.021979 2.840862 13 H 5.727988 5.091311 3.770367 3.213260 3.929830 14 C 4.710361 3.304656 3.810242 4.227868 1.499264 15 H 3.829545 2.464889 3.374115 4.219476 2.122157 16 C 4.710369 3.810359 3.304564 3.661055 2.574930 17 H 3.829495 3.374151 2.464670 3.347229 3.312183 18 C 5.831375 4.094585 4.491584 3.662776 1.341583 19 H 6.555234 4.714163 5.284674 4.187433 2.129511 20 C 5.831482 4.491758 4.094638 3.029792 2.439774 21 H 6.555424 5.284905 4.714319 3.232027 3.388762 22 H 5.529719 4.797107 4.207308 4.654705 3.318465 23 H 5.529821 4.207468 4.797053 5.316519 2.131697 11 12 13 14 15 11 H 0.000000 12 C 3.929830 0.000000 13 H 5.018701 1.089095 0.000000 14 C 2.190528 2.574929 3.541262 0.000000 15 H 2.499523 3.312296 4.204011 1.113513 0.000000 16 C 3.541263 1.499263 2.190529 1.542655 2.179876 17 H 4.203882 2.122148 2.499587 2.179880 2.276563 18 C 2.128333 2.439774 3.444695 2.502531 3.203814 19 H 2.495646 3.388763 4.301657 3.501030 4.118689 20 C 3.444695 1.341583 2.128332 2.918501 3.686792 21 H 4.301657 2.129510 2.495645 4.003826 4.746857 22 H 4.205777 2.131707 2.502398 2.177994 2.885669 23 H 2.502457 3.318351 4.205647 1.109759 1.773269 16 17 18 19 20 16 C 0.000000 17 H 1.113516 0.000000 18 C 2.918501 3.686660 0.000000 19 H 4.003826 4.746699 1.087325 0.000000 20 C 2.502530 3.203733 1.461757 2.181241 0.000000 21 H 3.501029 4.118619 2.181241 2.446052 1.087325 22 H 1.109758 1.773270 3.706223 4.766650 3.226134 23 H 2.177997 2.885793 3.226055 4.141388 3.706093 21 22 23 21 H 0.000000 22 H 4.141457 0.000000 23 H 4.766494 2.276660 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7571487 0.8631002 0.8312194 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8859184728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.001354 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569520562314E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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=5.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.41D-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 -0.000735677 -0.000000039 -0.000122696 2 6 -0.000667513 -0.000010840 -0.000061377 3 6 -0.000667536 0.000010653 -0.000061426 4 1 -0.000053285 0.000000020 -0.000049828 5 1 -0.000063866 0.000001190 -0.000009286 6 1 -0.000022168 -0.000000004 0.000009208 7 8 -0.001101595 -0.000016944 -0.000263716 8 8 -0.001101475 0.000016799 -0.000263520 9 1 -0.000063855 -0.000001203 -0.000009269 10 6 0.000698394 0.000008206 0.000175401 11 1 0.000061672 -0.000005883 0.000017118 12 6 0.000698223 -0.000008105 0.000175362 13 1 0.000061658 0.000005886 0.000017118 14 6 0.000495502 0.000012727 0.000017468 15 1 0.000070916 0.000001200 -0.000002636 16 6 0.000495065 -0.000012702 0.000017216 17 1 0.000070987 -0.000001084 -0.000002754 18 6 0.000821781 -0.000004704 0.000194917 19 1 0.000075150 -0.000001629 0.000024521 20 6 0.000821772 0.000004810 0.000194948 21 1 0.000075153 0.000001638 0.000024537 22 1 0.000015276 0.000003735 -0.000010715 23 1 0.000015421 -0.000003728 -0.000010592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101595 RMS 0.000319022 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001482 at pt 77 Maximum DWI gradient std dev = 0.019505494 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.77105 NET REACTION COORDINATE UP TO THIS POINT = 8.48424 # 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 -2.524528 -0.000364 0.385759 2 6 0 -1.065451 -0.671937 -1.247301 3 6 0 -1.065630 0.672513 -1.246922 4 1 0 -2.245378 -0.000625 1.446696 5 1 0 -0.571208 1.449788 -1.787702 6 1 0 -3.600647 -0.000446 0.167865 7 8 0 -1.925777 1.166073 -0.250203 8 8 0 -1.925468 -1.166285 -0.250860 9 1 0 -0.570819 -1.448776 -1.788514 10 6 0 1.615009 1.420512 0.356554 11 1 0 1.613284 2.509393 0.377129 12 6 0 1.615496 -1.420421 0.355761 13 1 0 1.614183 -2.509313 0.375751 14 6 0 0.905963 0.770939 1.506797 15 1 0 -0.145802 1.136707 1.507085 16 6 0 0.906109 -0.771734 1.506294 17 1 0 -0.145588 -1.137708 1.506123 18 6 0 2.202058 0.731299 -0.633448 19 1 0 2.707526 1.223729 -1.460756 20 6 0 2.202335 -0.730454 -0.633840 21 1 0 2.708037 -1.222248 -1.461384 22 1 0 1.354161 -1.139139 2.452792 23 1 0 1.354144 1.137815 2.453441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290590 0.000000 3 C 2.290589 1.344450 0.000000 4 H 1.097046 3.016705 3.016704 0.000000 5 H 3.262259 2.244555 1.068200 3.920188 0.000000 6 H 1.097957 2.980069 2.980068 1.863374 3.886505 7 O 1.457232 2.261116 1.406024 2.083938 2.068636 8 O 1.457233 1.406025 2.261115 2.083938 3.322611 9 H 3.262260 1.068201 2.244555 3.920188 2.898565 10 C 4.376701 3.759729 3.211925 4.255659 3.062391 11 H 4.839467 4.464891 3.631563 4.725827 3.252885 12 C 4.376901 3.212089 3.759974 4.255856 4.196929 13 H 4.839820 3.631899 4.465253 4.726167 5.013078 14 C 3.690515 3.681497 3.388191 3.244977 3.673772 15 H 2.865072 3.421050 2.940427 2.388596 3.336856 16 C 3.690513 3.388111 3.681550 3.245002 4.238873 17 H 2.864982 2.940142 3.420911 2.388641 4.210175 18 C 4.890268 3.608670 3.325295 4.964111 3.088613 19 H 5.681762 4.227821 3.819198 5.872273 3.302741 20 C 4.890383 3.325385 3.608847 4.964215 3.711792 21 H 5.681960 3.819409 4.228082 5.872445 4.242607 22 H 4.540227 4.445615 4.777589 3.907062 5.328357 23 H 4.540359 4.777565 4.445728 3.907191 4.668147 6 7 8 9 10 6 H 0.000000 7 O 2.083443 0.000000 8 O 2.083443 2.332358 0.000000 9 H 3.886507 3.322612 2.068637 0.000000 10 C 5.409048 3.601398 4.426675 4.196663 0.000000 11 H 5.790350 3.837057 5.140792 5.012726 1.089077 12 C 5.409231 4.426936 3.601528 3.062465 2.840933 13 H 5.790690 5.141168 3.837382 3.253155 3.929872 14 C 4.764169 3.355881 3.854763 4.238761 1.499251 15 H 3.875897 2.501447 3.400199 4.210265 2.122433 16 C 4.764151 3.854862 3.355755 3.673618 2.574954 17 H 3.875788 3.400171 2.501155 3.336498 3.311450 18 C 5.903298 4.168324 4.558911 3.711570 1.341545 19 H 6.629032 4.789182 5.351697 4.242318 2.129538 20 C 5.903409 4.559090 4.168379 3.088631 2.439772 21 H 6.629234 5.351941 4.789350 3.302911 3.388774 22 H 5.573835 4.835099 4.250463 4.667987 3.318745 23 H 5.573997 4.250691 4.835077 5.328238 2.131878 11 12 13 14 15 11 H 0.000000 12 C 3.929873 0.000000 13 H 5.018707 1.089077 0.000000 14 C 2.190588 2.574953 3.541313 0.000000 15 H 2.501090 3.311589 4.203680 1.113551 0.000000 16 C 3.541314 1.499250 2.190588 1.542673 2.179144 17 H 4.203523 2.122423 2.501167 2.179150 2.274415 18 C 2.128271 2.439772 3.444655 2.502416 3.202917 19 H 2.495620 3.388775 4.301600 3.501003 4.117904 20 C 3.444655 1.341545 2.128271 2.918405 3.685593 21 H 4.301600 2.129538 2.495619 4.003794 4.745616 22 H 4.205628 2.131890 2.501817 2.178115 2.885087 23 H 2.501889 3.318605 4.205468 1.109774 1.773536 16 17 18 19 20 16 C 0.000000 17 H 1.113555 0.000000 18 C 2.918405 3.685430 0.000000 19 H 4.003794 4.745421 1.087393 0.000000 20 C 2.502415 3.202817 1.461754 2.181248 0.000000 21 H 3.501002 4.117817 2.181248 2.445978 1.087394 22 H 1.109772 1.773537 3.707067 4.767662 3.227029 23 H 2.178119 2.885241 3.226933 4.142458 3.706907 21 22 23 21 H 0.000000 22 H 4.142542 0.000000 23 H 4.767471 2.276955 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7627403 0.8398095 0.8084146 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4469767618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.001177 0.000000 0.000169 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574448381266E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-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=1.73D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000615006 -0.000000014 -0.000132873 2 6 -0.000425937 -0.000010874 0.000079185 3 6 -0.000425976 0.000010711 0.000079118 4 1 -0.000050805 0.000000003 -0.000005796 5 1 -0.000040523 -0.000002996 0.000012919 6 1 -0.000047200 0.000000000 -0.000014324 7 8 -0.000756176 -0.000009521 -0.000143509 8 8 -0.000756092 0.000009432 -0.000143327 9 1 -0.000040521 0.000002980 0.000012934 10 6 0.000490966 -0.000020522 0.000061687 11 1 0.000040209 -0.000003710 0.000007007 12 6 0.000490939 0.000020639 0.000061815 13 1 0.000040222 0.000003731 0.000007030 14 6 0.000283669 0.000017920 -0.000094299 15 1 0.000057516 -0.000001301 -0.000016589 16 6 0.000283246 -0.000018021 -0.000094582 17 1 0.000057714 0.000001450 -0.000016717 18 6 0.000653953 0.000014296 0.000163262 19 1 0.000057246 -0.000005014 0.000035060 20 6 0.000654057 -0.000014263 0.000163382 21 1 0.000057250 0.000005031 0.000035133 22 1 -0.000004474 0.000005581 -0.000028376 23 1 -0.000004276 -0.000005539 -0.000028140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756176 RMS 0.000227311 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000921 at pt 111 Maximum DWI gradient std dev = 0.022682372 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.77040 NET REACTION COORDINATE UP TO THIS POINT = 9.25464 # 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 -2.564676 -0.000364 0.377838 2 6 0 -1.088694 -0.671937 -1.240238 3 6 0 -1.088876 0.672503 -1.239863 4 1 0 -2.292137 -0.000622 1.440509 5 1 0 -0.588068 1.449738 -1.774958 6 1 0 -3.639324 -0.000447 0.152906 7 8 0 -1.961685 1.166069 -0.254252 8 8 0 -1.961371 -1.166285 -0.254899 9 1 0 -0.587675 -1.448740 -1.775762 10 6 0 1.645219 1.420540 0.358138 11 1 0 1.644216 2.509405 0.379209 12 6 0 1.645717 -1.420445 0.357351 13 1 0 1.645145 -2.509321 0.377849 14 6 0 0.920494 0.770948 1.498588 15 1 0 -0.131562 1.135892 1.484747 16 6 0 0.920610 -0.771740 1.498063 17 1 0 -0.131390 -1.136840 1.483684 18 6 0 2.245050 0.731302 -0.624174 19 1 0 2.761528 1.223703 -1.444783 20 6 0 2.245341 -0.730451 -0.624557 21 1 0 2.762077 -1.222217 -1.445386 22 1 0 1.355535 -1.139222 2.450695 23 1 0 1.355628 1.137851 2.451350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290786 0.000000 3 C 2.290785 1.344440 0.000000 4 H 1.097063 3.014190 3.014188 0.000000 5 H 3.262561 2.244562 1.068283 3.917477 0.000000 6 H 1.097936 2.982861 2.982860 1.863555 3.889712 7 O 1.457293 2.261094 1.405999 2.083886 2.068777 8 O 1.457294 1.406000 2.261094 2.083887 3.322667 9 H 3.262563 1.068283 2.244563 3.917478 2.898478 10 C 4.443262 3.795728 3.253989 4.323656 3.088451 11 H 4.900379 4.495814 3.669522 4.787636 3.278174 12 C 4.443473 3.254160 3.795987 4.323866 4.215980 13 H 4.900761 3.669886 4.496206 4.788006 5.029510 14 C 3.741311 3.690518 3.397996 3.304495 3.667782 15 H 2.904543 3.407329 2.924838 2.441660 3.306444 16 C 3.741275 3.397875 3.690543 3.304493 4.233644 17 H 2.904367 2.924434 3.407082 2.441655 4.185414 18 C 4.967174 3.669123 3.390809 5.038322 3.141180 19 H 5.760967 4.296453 3.895051 5.946714 3.373412 20 C 4.967302 3.390912 3.669317 5.038438 3.755644 21 H 5.761195 3.895297 4.296748 5.946912 4.297841 22 H 4.578404 4.451472 4.783065 3.952517 5.323199 23 H 4.578620 4.783081 4.451651 3.952734 4.662286 6 7 8 9 10 6 H 0.000000 7 O 2.083509 0.000000 8 O 2.083509 2.332354 0.000000 9 H 3.889714 3.322668 2.068778 0.000000 10 C 5.476105 3.667361 4.480510 4.215698 0.000000 11 H 5.853748 3.899788 5.187778 5.029130 1.089069 12 C 5.476299 4.480788 3.667496 3.088529 2.840985 13 H 5.854115 5.188186 3.900138 3.278469 3.929911 14 C 4.816415 3.396399 3.890082 4.233551 1.499274 15 H 3.920391 2.524753 3.416810 4.185603 2.123022 16 C 4.816361 3.890159 3.396226 3.667585 2.574991 17 H 3.920199 3.416693 2.524355 3.305974 3.311101 18 C 5.980398 4.245290 4.629381 3.755405 1.341560 19 H 6.709848 4.871286 5.425278 4.297518 2.129651 20 C 5.980522 4.629578 4.245353 3.141208 2.439796 21 H 6.710082 5.425554 4.871483 3.373618 3.388840 22 H 5.614736 4.861590 4.280518 4.662060 3.318899 23 H 5.614990 4.280846 4.861616 5.323096 2.131973 11 12 13 14 15 11 H 0.000000 12 C 3.929911 0.000000 13 H 5.018726 1.089069 0.000000 14 C 2.190665 2.574990 3.541376 0.000000 15 H 2.502426 3.311284 4.203509 1.113641 0.000000 16 C 3.541377 1.499274 2.190666 1.542688 2.178601 17 H 4.203302 2.123009 2.502529 2.178609 2.272732 18 C 2.128246 2.439796 3.444644 2.502427 3.203049 19 H 2.495669 3.388841 4.301601 3.501118 4.118231 20 C 3.444644 1.341560 2.128246 2.918419 3.685386 21 H 4.301600 2.129652 2.495668 4.003888 4.745472 22 H 4.205576 2.131990 2.501547 2.178191 2.884555 23 H 2.501641 3.318714 4.205364 1.109826 1.773713 16 17 18 19 20 16 C 0.000000 17 H 1.113647 0.000000 18 C 2.918418 3.685171 0.000000 19 H 4.003888 4.745214 1.087478 0.000000 20 C 2.502426 3.202918 1.461753 2.181270 0.000000 21 H 3.501118 4.118118 2.181271 2.445920 1.087478 22 H 1.109825 1.773715 3.707413 4.768121 3.227387 23 H 2.178195 2.884757 3.227259 4.142919 3.707202 21 22 23 21 H 0.000000 22 H 4.143030 0.000000 23 H 4.767869 2.277073 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7735049 0.8188436 0.7868365 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1940526777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000950 0.000000 -0.000114 Rot= 1.000000 0.000000 0.000183 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578071853355E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=7.31D-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 -0.000489733 -0.000000003 -0.000134893 2 6 -0.000287378 -0.000010198 0.000168632 3 6 -0.000287411 0.000010072 0.000168592 4 1 -0.000048844 0.000000004 -0.000013635 5 1 -0.000032609 -0.000009849 0.000031615 6 1 -0.000025109 -0.000000001 -0.000018946 7 8 -0.000520412 -0.000023079 -0.000081373 8 8 -0.000520354 0.000023060 -0.000081160 9 1 -0.000032616 0.000009838 0.000031635 10 6 0.000363155 -0.000066633 -0.000016299 11 1 0.000027497 -0.000007434 0.000001900 12 6 0.000363162 0.000066771 -0.000015846 13 1 0.000027518 0.000007469 0.000001971 14 6 0.000154850 0.000032033 -0.000166742 15 1 0.000066255 -0.000006764 -0.000025480 16 6 0.000154442 -0.000032413 -0.000167097 17 1 0.000066759 0.000006995 -0.000025615 18 6 0.000500667 0.000045915 0.000171174 19 1 0.000032952 -0.000011257 0.000056174 20 6 0.000500896 -0.000045966 0.000171346 21 1 0.000032904 0.000011316 0.000056361 22 1 -0.000023456 0.000010186 -0.000056418 23 1 -0.000023138 -0.000010058 -0.000055897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520412 RMS 0.000170911 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000508 at pt 159 Maximum DWI gradient std dev = 0.055823526 at pt 76 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.77052 NET REACTION COORDINATE UP TO THIS POINT = 10.02516 # 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 -2.606732 -0.000363 0.369182 2 6 0 -1.107205 -0.671934 -1.227424 3 6 0 -1.107389 0.672494 -1.227053 4 1 0 -2.347200 -0.000618 1.435170 5 1 0 -0.598416 1.449677 -1.754657 6 1 0 -3.678497 -0.000446 0.130720 7 8 0 -1.995661 1.166054 -0.255332 8 8 0 -1.995340 -1.166271 -0.255969 9 1 0 -0.598016 -1.448688 -1.755452 10 6 0 1.673469 1.420559 0.356881 11 1 0 1.672618 2.509415 0.378171 12 6 0 1.673996 -1.420461 0.356111 13 1 0 1.673618 -2.509328 0.376854 14 6 0 0.929145 0.770955 1.484685 15 1 0 -0.122890 1.135279 1.453387 16 6 0 0.929221 -0.771746 1.484129 17 1 0 -0.122771 -1.136162 1.452173 18 6 0 2.290325 0.731306 -0.614881 19 1 0 2.821024 1.223684 -1.426503 20 6 0 2.290645 -0.730452 -0.615246 21 1 0 2.821643 -1.222193 -1.427060 22 1 0 1.347702 -1.139248 2.444171 23 1 0 1.347954 1.137813 2.444831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291013 0.000000 3 C 2.291012 1.344428 0.000000 4 H 1.097126 3.012915 3.012912 0.000000 5 H 3.262919 2.244565 1.068378 3.916196 0.000000 6 H 1.097973 2.984459 2.984459 1.863851 3.891581 7 O 1.457379 2.261088 1.406013 2.083866 2.068988 8 O 1.457380 1.406014 2.261087 2.083867 3.322746 9 H 3.262921 1.068379 2.244566 3.916199 2.898365 10 C 4.509911 3.823702 3.286582 4.398663 3.101758 11 H 4.961039 4.519550 3.698576 4.855558 3.290835 12 C 4.510154 3.286785 3.823999 4.398902 4.225741 13 H 4.961488 3.699013 4.520012 4.855990 5.037777 14 C 3.787045 3.685673 3.392741 3.366336 3.645195 15 H 2.938478 3.379592 2.892779 2.497628 3.258300 16 C 3.786966 3.392568 3.685664 3.366300 4.214040 17 H 2.938193 2.892207 3.379196 2.497566 4.146874 18 C 5.048256 3.726594 3.452923 5.122993 3.187471 19 H 5.846650 4.366232 3.971904 6.033127 3.442575 20 C 5.048409 3.453053 3.726822 5.123131 3.794456 21 H 5.846932 3.972215 4.366593 6.033369 4.352357 22 H 4.608708 4.441346 4.773653 3.995856 5.302835 23 H 4.609046 4.773725 4.441618 3.996199 4.639107 6 7 8 9 10 6 H 0.000000 7 O 2.083673 0.000000 8 O 2.083674 2.332325 0.000000 9 H 3.891583 3.322747 2.068990 0.000000 10 C 5.542016 3.728551 4.530721 4.225420 0.000000 11 H 5.915663 3.957552 5.231320 5.037331 1.089065 12 C 5.542241 4.531038 3.728710 3.101860 2.841020 13 H 5.916097 5.231797 3.957969 3.291202 3.929937 14 C 4.864016 3.426114 3.916035 4.213968 1.499315 15 H 3.960007 2.535338 3.424193 4.147201 2.123822 16 C 4.863918 3.916086 3.425880 3.644941 2.575033 17 H 3.959708 3.423959 2.534792 3.257666 3.311037 18 C 6.059556 4.322957 4.700695 3.794179 1.341604 19 H 6.794646 4.957360 5.502671 4.351967 2.129812 20 C 6.059706 4.700925 4.323041 3.187522 2.439833 21 H 6.794937 5.503008 4.957611 3.442850 3.388935 22 H 5.649036 4.876455 4.297373 4.638793 3.318963 23 H 5.649421 4.297842 4.876550 5.302751 2.132004 11 12 13 14 15 11 H 0.000000 12 C 3.929938 0.000000 13 H 5.018743 1.089065 0.000000 14 C 2.190746 2.575031 3.541438 0.000000 15 H 2.503635 3.311287 4.203513 1.113773 0.000000 16 C 3.541440 1.499316 2.190748 1.542701 2.178216 17 H 4.203229 2.123805 2.503778 2.178229 2.271441 18 C 2.128236 2.439833 3.444644 2.502511 3.203832 19 H 2.495754 3.388936 4.301629 3.501312 4.119249 20 C 3.444645 1.341604 2.128235 2.918496 3.685831 21 H 4.301629 2.129812 2.495753 4.004054 4.746043 22 H 4.205552 2.132028 2.501427 2.178228 2.884053 23 H 2.501556 3.318708 4.205261 1.109895 1.773796 16 17 18 19 20 16 C 0.000000 17 H 1.113781 0.000000 18 C 2.918495 3.685537 0.000000 19 H 4.004052 4.745690 1.087569 0.000000 20 C 2.502510 3.203654 1.461758 2.181304 0.000000 21 H 3.501312 4.119097 2.181305 2.445877 1.087570 22 H 1.109893 1.773798 3.707467 4.768253 3.227427 23 H 2.178233 2.884331 3.227251 4.143010 3.707176 21 22 23 21 H 0.000000 22 H 4.143164 0.000000 23 H 4.767906 2.277061 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7889259 0.8004302 0.7669571 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1443809279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000737 0.000000 -0.000348 Rot= 1.000000 0.000000 0.000267 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580857978395E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.28D-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=4.21D-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 -0.000368077 0.000000008 -0.000130355 2 6 -0.000220761 -0.000009219 0.000208458 3 6 -0.000220797 0.000009167 0.000208454 4 1 -0.000047979 0.000000008 -0.000047145 5 1 -0.000034330 -0.000016952 0.000044175 6 1 0.000019010 -0.000000002 -0.000013095 7 8 -0.000360140 -0.000045251 -0.000054035 8 8 -0.000360117 0.000045297 -0.000053817 9 1 -0.000034344 0.000016947 0.000044195 10 6 0.000284341 -0.000120288 -0.000069421 11 1 0.000019324 -0.000012519 -0.000000609 12 6 0.000284229 0.000120442 -0.000068428 13 1 0.000019328 0.000012566 -0.000000456 14 6 0.000091610 0.000048958 -0.000204011 15 1 0.000087896 -0.000011874 -0.000026256 16 6 0.000091280 -0.000049794 -0.000204463 17 1 0.000088900 0.000012217 -0.000026366 18 6 0.000362444 0.000082526 0.000201312 19 1 0.000005291 -0.000018821 0.000081939 20 6 0.000362824 -0.000082652 0.000201489 21 1 0.000005139 0.000018972 0.000082321 22 1 -0.000037778 0.000015798 -0.000087439 23 1 -0.000037294 -0.000015534 -0.000086448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368077 RMS 0.000138950 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000294 at pt 219 Maximum DWI gradient std dev = 0.109165845 at pt 111 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.77164 NET REACTION COORDINATE UP TO THIS POINT = 10.79680 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648639 -0.000360 0.360538 2 6 0 -1.123073 -0.671927 -1.211475 3 6 0 -1.123261 0.672490 -1.211105 4 1 0 -2.405140 -0.000615 1.430353 5 1 0 -0.605521 1.449608 -1.730388 6 1 0 -3.716622 -0.000443 0.105569 7 8 0 -2.027826 1.166037 -0.254521 8 8 0 -2.027495 -1.166250 -0.255153 9 1 0 -0.605115 -1.448617 -1.731181 10 6 0 1.700019 1.420568 0.353848 11 1 0 1.698811 2.509422 0.375073 12 6 0 1.700605 -1.420473 0.353116 13 1 0 1.699939 -2.509337 0.373840 14 6 0 0.933779 0.770957 1.466915 15 1 0 -0.117769 1.134876 1.416256 16 6 0 0.933812 -0.771753 1.466323 17 1 0 -0.117700 -1.135695 1.414846 18 6 0 2.336696 0.731310 -0.605104 19 1 0 2.883635 1.223672 -1.405989 20 6 0 2.337065 -0.730458 -0.605436 21 1 0 2.884367 -1.222181 -1.406468 22 1 0 1.333738 -1.139197 2.434342 23 1 0 1.334193 1.137684 2.435007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291195 0.000000 3 C 2.291193 1.344416 0.000000 4 H 1.097177 3.012243 3.012239 0.000000 5 H 3.263236 2.244558 1.068467 3.915618 0.000000 6 H 1.097997 2.985296 2.985296 1.864146 3.892600 7 O 1.457460 2.261073 1.406016 2.083806 2.069190 8 O 1.457461 1.406018 2.261072 2.083807 3.322806 9 H 3.263238 1.068467 2.244559 3.915622 2.898225 10 C 4.574921 3.846897 3.313550 4.475595 3.108119 11 H 5.019914 4.538848 3.722146 4.925070 3.296380 12 C 4.575226 3.313823 3.847271 4.475888 4.230434 13 H 5.020485 3.722727 4.539442 4.925604 5.041445 14 C 3.827887 3.672374 3.378299 3.427104 3.612861 15 H 2.967929 3.343672 2.850937 2.553743 3.199739 16 C 3.827762 3.378068 3.672330 3.427032 4.186043 17 H 2.967524 2.850161 3.343098 2.553630 4.100519 18 C 5.130436 3.782428 3.513119 5.211891 3.230923 19 H 5.935059 4.436760 4.049321 6.124937 3.511480 20 C 5.130632 3.513299 3.782718 5.212064 3.831060 21 H 5.935428 4.049738 4.437232 6.125247 4.407120 22 H 4.632164 4.421114 4.754823 4.035291 5.273293 23 H 4.632657 4.754963 4.421495 4.035798 4.605465 6 7 8 9 10 6 H 0.000000 7 O 2.083836 0.000000 8 O 2.083837 2.332288 0.000000 9 H 3.892600 3.322807 2.069192 0.000000 10 C 5.605436 3.785727 4.577867 4.230036 0.000000 11 H 5.974861 4.011096 5.271917 5.040878 1.089062 12 C 5.605721 4.578258 3.785940 3.108284 2.841040 13 H 5.975421 5.272518 4.011643 3.296895 3.929955 14 C 4.906582 3.448265 3.935407 4.185991 1.499345 15 H 3.994820 2.537870 3.425761 4.101012 2.124779 16 C 4.906435 3.935433 3.447962 3.612543 2.575062 17 H 3.994401 3.425395 2.537152 3.198903 3.311238 18 C 6.138663 4.400108 4.771725 3.830716 1.341649 19 H 6.880891 5.044962 5.581697 4.406614 2.129963 20 C 6.138858 4.772013 4.400227 3.231018 2.439870 21 H 6.881275 5.582133 5.045299 3.511865 3.389028 22 H 5.676802 4.883053 4.304881 4.605049 3.318887 23 H 5.677353 4.305523 4.883238 5.273233 2.131918 11 12 13 14 15 11 H 0.000000 12 C 3.929956 0.000000 13 H 5.018759 1.089062 0.000000 14 C 2.190811 2.575060 3.541489 0.000000 15 H 2.504676 3.311579 4.203686 1.113893 0.000000 16 C 3.541491 1.499346 2.190814 1.542711 2.177973 17 H 4.203298 2.124759 2.504875 2.177990 2.270571 18 C 2.128221 2.439870 3.444645 2.502601 3.205177 19 H 2.495825 3.389028 4.301660 3.501495 4.120847 20 C 3.444646 1.341649 2.128220 2.918578 3.686858 21 H 4.301661 2.129964 2.495823 4.004213 4.747242 22 H 4.205507 2.131950 2.501411 2.178204 2.883536 23 H 2.501587 3.318538 4.205108 1.109964 1.773712 16 17 18 19 20 16 C 0.000000 17 H 1.113903 0.000000 18 C 2.918577 3.686457 0.000000 19 H 4.004211 4.746760 1.087649 0.000000 20 C 2.502600 3.204938 1.461768 2.181341 0.000000 21 H 3.501496 4.120643 2.181343 2.445854 1.087650 22 H 1.109963 1.773714 3.707149 4.767963 3.227070 23 H 2.178211 2.883916 3.226829 4.142634 3.706750 21 22 23 21 H 0.000000 22 H 4.142844 0.000000 23 H 4.767487 2.276881 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8076006 0.7839193 0.7485426 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2440285723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000595 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000311 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583031662615E-01 A.U. after 11 cycles NFock= 10 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=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260249 0.000000008 -0.000114531 2 6 -0.000189543 -0.000008122 0.000196415 3 6 -0.000189575 0.000008200 0.000196497 4 1 -0.000043382 0.000000006 -0.000070606 5 1 -0.000036657 -0.000020153 0.000045769 6 1 0.000050748 0.000000002 -0.000004735 7 8 -0.000250376 -0.000057745 -0.000043474 8 8 -0.000250374 0.000057851 -0.000043343 9 1 -0.000036674 0.000020149 0.000045767 10 6 0.000235134 -0.000164663 -0.000101720 11 1 0.000014015 -0.000016771 -0.000001914 12 6 0.000234745 0.000164786 -0.000100003 13 1 0.000013972 0.000016812 -0.000001646 14 6 0.000073790 0.000060635 -0.000205589 15 1 0.000106502 -0.000014364 -0.000020242 16 6 0.000073666 -0.000061992 -0.000206108 17 1 0.000108049 0.000014794 -0.000020279 18 6 0.000236847 0.000113698 0.000230387 19 1 -0.000020691 -0.000024971 0.000102136 20 6 0.000237413 -0.000113836 0.000230463 21 1 -0.000021010 0.000025272 0.000102765 22 1 -0.000043484 0.000019753 -0.000108755 23 1 -0.000042867 -0.000019350 -0.000107254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260249 RMS 0.000119896 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000319 at pt 17 Maximum DWI gradient std dev = 0.166597089 at pt 284 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.77278 NET REACTION COORDINATE UP TO THIS POINT = 11.56957 # 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 -2.689432 -0.000360 0.352472 2 6 0 -1.139447 -0.671911 -1.195605 3 6 0 -1.139639 0.672501 -1.195225 4 1 0 -2.461738 -0.000623 1.425770 5 1 0 -0.613824 1.449552 -1.706576 6 1 0 -3.753408 -0.000439 0.081341 7 8 0 -2.059208 1.166027 -0.253109 8 8 0 -2.058868 -1.166229 -0.253754 9 1 0 -0.613411 -1.448525 -1.707392 10 6 0 1.726016 1.420567 0.350390 11 1 0 1.723980 2.509424 0.371223 12 6 0 1.726700 -1.420486 0.349730 13 1 0 1.725311 -2.509351 0.370141 14 6 0 0.937364 0.770954 1.447689 15 1 0 -0.113189 1.134669 1.377402 16 6 0 0.937362 -0.771764 1.447065 17 1 0 -0.113149 -1.135441 1.375775 18 6 0 2.383685 0.731309 -0.594319 19 1 0 2.947531 1.223664 -1.383472 20 6 0 2.384127 -0.730473 -0.594596 21 1 0 2.948422 -1.222189 -1.383829 22 1 0 1.318113 -1.139049 2.422919 23 1 0 1.318786 1.137462 2.423575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291284 0.000000 3 C 2.291281 1.344412 0.000000 4 H 1.097184 3.011758 3.011753 0.000000 5 H 3.263445 2.244544 1.068536 3.915276 0.000000 6 H 1.097978 2.985675 2.985675 1.864377 3.893084 7 O 1.457522 2.261035 1.405972 2.083684 2.069320 8 O 1.457523 1.405976 2.261034 2.083684 3.322822 9 H 3.263448 1.068536 2.244545 3.915282 2.898077 10 C 4.638451 3.870329 3.340734 4.551210 3.115574 11 H 5.077162 4.557967 3.745445 4.993259 3.302409 12 C 4.638857 3.341141 3.870837 4.551580 4.235985 13 H 5.077924 3.746277 4.558782 4.993941 5.045515 14 C 3.866274 3.658142 3.362830 3.485642 3.579953 15 H 2.995965 3.307160 2.808133 2.609006 3.140177 16 C 3.866113 3.362560 3.658077 3.485540 4.157628 17 H 2.995462 2.807159 3.306415 2.608866 4.053857 18 C 5.212320 3.839666 3.574683 5.300435 3.276897 19 H 6.023877 4.509089 4.128459 6.216985 3.583110 20 C 5.212582 3.574943 3.840054 5.300657 3.869977 21 H 6.024368 4.129032 4.509730 6.217386 4.464523 22 H 4.652288 4.399038 4.734260 4.071559 5.242706 23 H 4.652948 4.734471 4.399518 4.072250 4.570616 6 7 8 9 10 6 H 0.000000 7 O 2.083942 0.000000 8 O 2.083943 2.332256 0.000000 9 H 3.893083 3.322823 2.069323 0.000000 10 C 5.667074 3.841474 4.624051 4.235455 0.000000 11 H 6.032016 4.062883 5.311399 5.044740 1.089058 12 C 5.667464 4.624561 3.841792 3.115872 2.841053 13 H 6.032778 5.312197 4.063648 3.303198 3.929968 14 C 4.946240 3.468175 3.952845 4.157586 1.499345 15 H 4.027337 2.539004 3.426437 4.054512 2.125833 16 C 4.946055 3.952854 3.467820 3.579595 2.575070 17 H 4.026819 3.425955 2.538136 3.139140 3.311665 18 C 6.217386 4.477131 4.842821 3.869521 1.341671 19 H 6.967545 5.133077 5.661438 4.463835 2.130058 20 C 6.217650 4.843197 4.477305 3.277064 2.439894 21 H 6.968064 5.662019 5.133532 3.583653 3.389093 22 H 5.700854 4.886798 4.309213 4.570124 3.318644 23 H 5.701582 4.310023 4.887088 5.242672 2.131685 11 12 13 14 15 11 H 0.000000 12 C 3.929970 0.000000 13 H 5.018776 1.089058 0.000000 14 C 2.190849 2.575068 3.541522 0.000000 15 H 2.505501 3.312117 4.203991 1.113952 0.000000 16 C 3.541525 1.499346 2.190854 1.542718 2.177842 17 H 4.203476 2.125809 2.505767 2.177864 2.270111 18 C 2.128186 2.439894 3.444637 2.502642 3.206987 19 H 2.495839 3.389092 4.301672 3.501598 4.122906 20 C 3.444639 1.341671 2.128183 2.918619 3.688376 21 H 4.301675 2.130059 2.495836 4.004306 4.748962 22 H 4.205418 2.131727 2.501487 2.178108 2.882971 23 H 2.501721 3.318181 4.204891 1.110030 1.773426 16 17 18 19 20 16 C 0.000000 17 H 1.113965 0.000000 18 C 2.918618 3.687847 0.000000 19 H 4.004304 4.748325 1.087703 0.000000 20 C 2.502641 3.206673 1.461783 2.181376 0.000000 21 H 3.501600 4.122640 2.181378 2.445853 1.087705 22 H 1.110028 1.773425 3.706402 4.767182 3.226255 23 H 2.178119 2.883473 3.225935 4.141721 3.705873 21 22 23 21 H 0.000000 22 H 4.141998 0.000000 23 H 4.766550 2.276511 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8275613 0.7680960 0.7308659 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3894915334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000556 0.000000 -0.000538 Rot= 1.000000 0.000000 0.000312 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584670789175E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-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=2.29D-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 -0.000171788 0.000000017 -0.000086097 2 6 -0.000163843 -0.000006878 0.000144678 3 6 -0.000163845 0.000007093 0.000144842 4 1 -0.000033465 0.000000001 -0.000067989 5 1 -0.000033593 -0.000017610 0.000036046 6 1 0.000054928 0.000000018 0.000001359 7 8 -0.000173729 -0.000052846 -0.000037384 8 8 -0.000173678 0.000052994 -0.000037519 9 1 -0.000033588 0.000017584 0.000035994 10 6 0.000199019 -0.000186760 -0.000113473 11 1 0.000010453 -0.000018885 -0.000002561 12 6 0.000198189 0.000186740 -0.000110941 13 1 0.000010329 0.000018887 -0.000002155 14 6 0.000077934 0.000063047 -0.000176785 15 1 0.000112069 -0.000014104 -0.000011976 16 6 0.000078112 -0.000064808 -0.000177318 17 1 0.000113952 0.000014538 -0.000011931 18 6 0.000126304 0.000130368 0.000239527 19 1 -0.000040096 -0.000027709 0.000109350 20 6 0.000127129 -0.000130370 0.000239327 21 1 -0.000040596 0.000028198 0.000110215 22 1 -0.000040419 0.000020653 -0.000113516 23 1 -0.000039779 -0.000020169 -0.000111693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239527 RMS 0.000103472 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 11 Maximum DWI gradient std dev = 0.235331552 at pt 738 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.77310 NET REACTION COORDINATE UP TO THIS POINT = 12.34267 # 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 -2.728421 -0.000365 0.345750 2 6 0 -1.159237 -0.671880 -1.182867 3 6 0 -1.159432 0.672543 -1.182450 4 1 0 -2.513308 -0.000658 1.421608 5 1 0 -0.627416 1.449541 -1.687522 6 1 0 -3.788978 -0.000438 0.061771 7 8 0 -2.090799 1.166031 -0.252128 8 8 0 -2.090450 -1.166210 -0.252833 9 1 0 -0.626997 -1.448412 -1.688419 10 6 0 1.752688 1.420559 0.347748 11 1 0 1.749516 2.509420 0.367915 12 6 0 1.753536 -1.420507 0.347227 13 1 0 1.751174 -2.509376 0.367107 14 6 0 0.942463 0.770945 1.429176 15 1 0 -0.106667 1.134597 1.340024 16 6 0 0.942437 -0.771776 1.428531 17 1 0 -0.106632 -1.135347 1.338145 18 6 0 2.431042 0.731298 -0.582202 19 1 0 3.011320 1.223650 -1.359388 20 6 0 2.431597 -0.730502 -0.582384 21 1 0 3.012446 -1.222223 -1.359547 22 1 0 1.304427 -1.138829 2.411656 23 1 0 1.305358 1.137183 2.412274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291275 0.000000 3 C 2.291272 1.344423 0.000000 4 H 1.097153 3.011203 3.011196 0.000000 5 H 3.263533 2.244534 1.068581 3.914890 0.000000 6 H 1.097919 2.985883 2.985884 1.864535 3.893320 7 O 1.457566 2.260973 1.405871 2.083524 2.069354 8 O 1.457567 1.405876 2.260973 2.083524 3.322794 9 H 3.263535 1.068580 2.244536 3.914899 2.897953 10 C 4.700996 3.898767 3.373644 4.622960 3.131782 11 H 5.133364 4.581095 3.773556 5.057907 3.316319 12 C 4.701568 3.374296 3.899506 4.623443 4.248095 13 H 5.134428 3.774825 4.582287 5.058798 5.054919 14 C 3.904372 3.649884 3.353839 3.540873 3.555112 15 H 3.024949 3.276621 2.772126 2.662214 3.088107 16 C 3.904188 3.353567 3.649812 3.540740 4.136239 17 H 3.024369 2.770971 3.275706 2.662062 4.013418 18 C 5.293060 3.901257 3.640776 5.384943 3.330431 19 H 6.111492 4.584510 4.210724 6.305108 3.660478 20 C 5.293421 3.641167 3.901807 5.385233 3.915543 21 H 6.112162 4.211536 4.585419 6.305633 4.527084 22 H 4.672037 4.382725 4.719033 4.104964 5.218711 23 H 4.672891 4.719319 4.383277 4.105887 4.543293 6 7 8 9 10 6 H 0.000000 7 O 2.083985 0.000000 8 O 2.083986 2.332241 0.000000 9 H 3.893317 3.322794 2.069358 0.000000 10 C 5.728095 3.898337 4.671379 4.247337 0.000000 11 H 6.088351 4.115479 5.351721 5.053786 1.089052 12 C 5.728660 4.672078 3.898842 3.132343 2.841066 13 H 6.089440 5.352833 4.116612 3.317609 3.929982 14 C 4.985114 3.490495 3.972441 4.136200 1.499316 15 H 4.059760 2.544154 3.430205 4.014243 2.126872 16 C 4.984905 3.972434 3.490124 3.554763 2.575059 17 H 4.059165 3.429610 2.543167 3.086889 3.312191 18 C 6.295934 4.554667 4.914561 3.914902 1.341660 19 H 7.054228 5.221203 5.741425 4.526094 2.130080 20 C 6.296306 4.915076 4.554926 3.330721 2.439903 21 H 7.054947 5.742234 5.221830 3.661266 3.389121 22 H 5.723694 4.892411 4.315720 4.542781 3.318301 23 H 5.724622 4.316683 4.892844 5.218715 2.131355 11 12 13 14 15 11 H 0.000000 12 C 3.929984 0.000000 13 H 5.018796 1.089052 0.000000 14 C 2.190868 2.575056 3.541540 0.000000 15 H 2.506101 3.312787 4.204364 1.113941 0.000000 16 C 3.541543 1.499318 2.190874 1.542721 2.177776 17 H 4.203683 2.126843 2.506454 2.177805 2.269945 18 C 2.128126 2.439902 3.444615 2.502614 3.208982 19 H 2.495783 3.389119 4.301655 3.501599 4.125118 20 C 3.444619 1.341659 2.128121 2.918601 3.690126 21 H 4.301660 2.130082 2.495777 4.004313 4.750911 22 H 4.205318 2.131410 2.501631 2.177963 2.882369 23 H 2.501942 3.317690 4.204623 1.110093 1.773003 16 17 18 19 20 16 C 0.000000 17 H 1.113956 0.000000 18 C 2.918600 3.689429 0.000000 19 H 4.004310 4.750071 1.087727 0.000000 20 C 2.502615 3.208572 1.461801 2.181405 0.000000 21 H 3.501603 4.124771 2.181408 2.445874 1.087731 22 H 1.110090 1.772999 3.705378 4.766085 3.225138 23 H 2.177978 2.883030 3.224717 4.140437 3.704678 21 22 23 21 H 0.000000 22 H 4.140804 0.000000 23 H 4.765248 2.276013 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8466965 0.7519418 0.7133307 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.4848988625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\exo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000600 -0.000001 -0.000499 Rot= 1.000000 0.000000 0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585819209275E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.80D-04 Max=5.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-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=1.67D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.79D-08 Max=5.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.14D-08 Max=1.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.20D-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 -0.000104809 0.000000024 -0.000049919 2 6 -0.000125452 -0.000005421 0.000079589 3 6 -0.000125439 0.000005750 0.000079817 4 1 -0.000020947 -0.000000004 -0.000042672 5 1 -0.000023914 -0.000010667 0.000020000 6 1 0.000035138 0.000000042 0.000002939 7 8 -0.000116537 -0.000033675 -0.000027065 8 8 -0.000116349 0.000033855 -0.000027543 9 1 -0.000023871 0.000010598 0.000019882 10 6 0.000162213 -0.000184725 -0.000107028 11 1 0.000007541 -0.000018698 -0.000002601 12 6 0.000160619 0.000184476 -0.000103290 13 1 0.000007279 0.000018628 -0.000001994 14 6 0.000080004 0.000058641 -0.000134850 15 1 0.000105879 -0.000012885 -0.000006151 16 6 0.000080429 -0.000060988 -0.000135505 17 1 0.000108215 0.000013347 -0.000006077 18 6 0.000038129 0.000129730 0.000222841 19 1 -0.000050383 -0.000026886 0.000103258 20 6 0.000039384 -0.000129390 0.000222184 21 1 -0.000051148 0.000027670 0.000104451 22 1 -0.000033355 0.000019357 -0.000106286 23 1 -0.000032627 -0.000018779 -0.000103978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222841 RMS 0.000085654 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 1157 Maximum DWI gradient std dev = 0.307185541 at pt 542 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.77276 NET REACTION COORDINATE UP TO THIS POINT = 13.11543 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001193 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 -0.05315 -13.11543 2 -0.05303 -12.34267 3 -0.05287 -11.56957 4 -0.05265 -10.79680 5 -0.05237 -10.02516 6 -0.05201 -9.25464 7 -0.05152 -8.48424 8 -0.05082 -7.71319 9 -0.04982 -6.94171 10 -0.04838 -6.17026 11 -0.04632 -5.39881 12 -0.04339 -4.62708 13 -0.03931 -3.85495 14 -0.03374 -3.08258 15 -0.02636 -2.31019 16 -0.01706 -1.53830 17 -0.00659 -0.76753 18 0.00000 0.00000 19 -0.01142 0.77286 20 -0.03705 1.54445 21 -0.06505 2.31665 22 -0.08938 3.08888 23 -0.10442 3.85740 24 -0.10804 4.52800 -------------------------------------------------------------------------- Total number of points: 23 Total number of gradient calculations: 35 Total number of Hessian calculations: 24 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728421 -0.000365 0.345750 2 6 0 -1.159237 -0.671880 -1.182867 3 6 0 -1.159432 0.672543 -1.182450 4 1 0 -2.513308 -0.000658 1.421608 5 1 0 -0.627416 1.449541 -1.687522 6 1 0 -3.788978 -0.000438 0.061771 7 8 0 -2.090799 1.166031 -0.252128 8 8 0 -2.090450 -1.166210 -0.252833 9 1 0 -0.626997 -1.448412 -1.688419 10 6 0 1.752688 1.420559 0.347748 11 1 0 1.749516 2.509420 0.367915 12 6 0 1.753536 -1.420507 0.347227 13 1 0 1.751174 -2.509376 0.367107 14 6 0 0.942463 0.770945 1.429176 15 1 0 -0.106667 1.134597 1.340024 16 6 0 0.942437 -0.771776 1.428531 17 1 0 -0.106632 -1.135347 1.338145 18 6 0 2.431042 0.731298 -0.582202 19 1 0 3.011320 1.223650 -1.359388 20 6 0 2.431597 -0.730502 -0.582384 21 1 0 3.012446 -1.222223 -1.359547 22 1 0 1.304427 -1.138829 2.411656 23 1 0 1.305358 1.137183 2.412274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291275 0.000000 3 C 2.291272 1.344423 0.000000 4 H 1.097153 3.011203 3.011196 0.000000 5 H 3.263533 2.244534 1.068581 3.914890 0.000000 6 H 1.097919 2.985883 2.985884 1.864535 3.893320 7 O 1.457566 2.260973 1.405871 2.083524 2.069354 8 O 1.457567 1.405876 2.260973 2.083524 3.322794 9 H 3.263535 1.068580 2.244536 3.914899 2.897953 10 C 4.700996 3.898767 3.373644 4.622960 3.131782 11 H 5.133364 4.581095 3.773556 5.057907 3.316319 12 C 4.701568 3.374296 3.899506 4.623443 4.248095 13 H 5.134428 3.774825 4.582287 5.058798 5.054919 14 C 3.904372 3.649884 3.353839 3.540873 3.555112 15 H 3.024949 3.276621 2.772126 2.662214 3.088107 16 C 3.904188 3.353567 3.649812 3.540740 4.136239 17 H 3.024369 2.770971 3.275706 2.662062 4.013418 18 C 5.293060 3.901257 3.640776 5.384943 3.330431 19 H 6.111492 4.584510 4.210724 6.305108 3.660478 20 C 5.293421 3.641167 3.901807 5.385233 3.915543 21 H 6.112162 4.211536 4.585419 6.305633 4.527084 22 H 4.672037 4.382725 4.719033 4.104964 5.218711 23 H 4.672891 4.719319 4.383277 4.105887 4.543293 6 7 8 9 10 6 H 0.000000 7 O 2.083985 0.000000 8 O 2.083986 2.332241 0.000000 9 H 3.893317 3.322794 2.069358 0.000000 10 C 5.728095 3.898337 4.671379 4.247337 0.000000 11 H 6.088351 4.115479 5.351721 5.053786 1.089052 12 C 5.728660 4.672078 3.898842 3.132343 2.841066 13 H 6.089440 5.352833 4.116612 3.317609 3.929982 14 C 4.985114 3.490495 3.972441 4.136200 1.499316 15 H 4.059760 2.544154 3.430205 4.014243 2.126872 16 C 4.984905 3.972434 3.490124 3.554763 2.575059 17 H 4.059165 3.429610 2.543167 3.086889 3.312191 18 C 6.295934 4.554667 4.914561 3.914902 1.341660 19 H 7.054228 5.221203 5.741425 4.526094 2.130080 20 C 6.296306 4.915076 4.554926 3.330721 2.439903 21 H 7.054947 5.742234 5.221830 3.661266 3.389121 22 H 5.723694 4.892411 4.315720 4.542781 3.318301 23 H 5.724622 4.316683 4.892844 5.218715 2.131355 11 12 13 14 15 11 H 0.000000 12 C 3.929984 0.000000 13 H 5.018796 1.089052 0.000000 14 C 2.190868 2.575056 3.541540 0.000000 15 H 2.506101 3.312787 4.204364 1.113941 0.000000 16 C 3.541543 1.499318 2.190874 1.542721 2.177776 17 H 4.203683 2.126843 2.506454 2.177805 2.269945 18 C 2.128126 2.439902 3.444615 2.502614 3.208982 19 H 2.495783 3.389119 4.301655 3.501599 4.125118 20 C 3.444619 1.341659 2.128121 2.918601 3.690126 21 H 4.301660 2.130082 2.495777 4.004313 4.750911 22 H 4.205318 2.131410 2.501631 2.177963 2.882369 23 H 2.501942 3.317690 4.204623 1.110093 1.773003 16 17 18 19 20 16 C 0.000000 17 H 1.113956 0.000000 18 C 2.918600 3.689429 0.000000 19 H 4.004310 4.750071 1.087727 0.000000 20 C 2.502615 3.208572 1.461801 2.181405 0.000000 21 H 3.501603 4.124771 2.181408 2.445874 1.087731 22 H 1.110090 1.772999 3.705378 4.766085 3.225138 23 H 2.177978 2.883030 3.224717 4.140437 3.704678 21 22 23 21 H 0.000000 22 H 4.140804 0.000000 23 H 4.765248 2.276013 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8466965 0.7519418 0.7133307 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18185 -1.07142 -1.07097 -0.97917 -0.95263 Alpha occ. eigenvalues -- -0.94953 -0.88655 -0.81342 -0.79700 -0.76061 Alpha occ. eigenvalues -- -0.65991 -0.63992 -0.63047 -0.58808 -0.58311 Alpha occ. eigenvalues -- -0.57717 -0.56711 -0.53414 -0.51164 -0.50754 Alpha occ. eigenvalues -- -0.49523 -0.48331 -0.47042 -0.46687 -0.45159 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32221 -0.32216 Alpha virt. eigenvalues -- 0.02105 0.02963 0.04882 0.07054 0.07978 Alpha virt. eigenvalues -- 0.09932 0.14826 0.15173 0.15403 0.16880 Alpha virt. eigenvalues -- 0.17168 0.17290 0.17992 0.18274 0.20010 Alpha virt. eigenvalues -- 0.20435 0.20591 0.21047 0.21676 0.22084 Alpha virt. eigenvalues -- 0.22223 0.22969 0.23255 0.23804 0.24080 Alpha virt. eigenvalues -- 0.24219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801879 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.017917 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.017897 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.870898 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.808366 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867923 7 O 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 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 O 6.402995 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.403002 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.808362 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.120934 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867359 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.120928 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 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 O 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 H 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 H 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 H 0.867359 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.261074 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851339 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.261099 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851306 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177480 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859764 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.177482 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859762 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862442 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862432 Mulliken charges: 1 1 C 0.198121 2 C -0.017917 3 C -0.017897 4 H 0.129102 5 H 0.191634 6 H 0.132077 7 O -0.402995 8 O -0.403002 9 H 0.191638 10 C -0.120934 11 H 0.132641 12 C -0.120928 13 H 0.132641 14 C -0.261074 15 H 0.148661 16 C -0.261099 17 H 0.148694 18 C -0.177480 19 H 0.140236 20 C -0.177482 21 H 0.140238 22 H 0.137558 23 H 0.137568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.459300 2 C 0.173721 3 C 0.173737 7 O -0.402995 8 O -0.403002 10 C 0.011707 12 C 0.011713 14 C 0.025155 16 C 0.025152 18 C -0.037244 20 C -0.037244 APT charges: 1 1 C 0.198121 2 C -0.017917 3 C -0.017897 4 H 0.129102 5 H 0.191634 6 H 0.132077 7 O -0.402995 8 O -0.403002 9 H 0.191638 10 C -0.120934 11 H 0.132641 12 C -0.120928 13 H 0.132641 14 C -0.261074 15 H 0.148661 16 C -0.261099 17 H 0.148694 18 C -0.177480 19 H 0.140236 20 C -0.177482 21 H 0.140238 22 H 0.137558 23 H 0.137568 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.459300 2 C 0.173721 3 C 0.173737 7 O -0.402995 8 O -0.403002 10 C 0.011707 12 C 0.011713 14 C 0.025155 16 C 0.025152 18 C -0.037244 20 C -0.037244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2820 Y= -0.0001 Z= 0.3644 Tot= 0.4607 N-N= 3.614848988625D+02 E-N=-6.468845582222D+02 KE=-3.713731082188D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.302 -0.002 77.628 -24.926 0.002 50.663 This type of calculation cannot be archived. IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 10 minutes 49.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 09:45:21 2017.