Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12832. 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 12-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_2\E2_endo_pm6_IRC_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=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; 1/10=4,14=-1,18=10,26=1,42=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; 1/10=4,14=-1,18=10,26=1,42=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 -0.11905 0.25641 0. C -0.11827 -2.45698 0.00022 C 1.49447 -0.40083 -1.24688 H 1.16652 0.31385 -1.97727 C 1.49444 -1.8002 -1.2465 H 1.1672 -2.51505 -1.9771 H 0.03617 -3.53039 -0.10162 H 0.03514 1.3298 -0.10227 C -1.20896 -1.87193 -0.86497 H -1.14649 -2.25789 -1.89923 H -2.18241 -2.23759 -0.473 C -1.20913 -0.32937 -0.86541 H -1.14607 0.05599 -1.89987 H -2.18289 0.03631 -0.47425 O 2.62131 -2.26454 -0.53454 O 2.62108 0.06399 -0.535 C 3.27613 -1.10012 0.03701 H 4.32158 -1.10009 -0.29584 H 3.11016 -1.09989 1.12225 C 0.27151 -0.39611 1.16155 C 0.27185 -1.80404 1.16173 H 0.73329 0.14951 1.97917 H 0.73381 -2.34926 1.9795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119048 0.256410 0.000000 2 6 0 -0.118274 -2.456984 0.000222 3 6 0 1.494474 -0.400827 -1.246878 4 1 0 1.166519 0.313851 -1.977265 5 6 0 1.494440 -1.800205 -1.246497 6 1 0 1.167204 -2.515048 -1.977097 7 1 0 0.036167 -3.530392 -0.101618 8 1 0 0.035142 1.329796 -0.102266 9 6 0 -1.208959 -1.871929 -0.864966 10 1 0 -1.146487 -2.257887 -1.899226 11 1 0 -2.182411 -2.237591 -0.472999 12 6 0 -1.209128 -0.329375 -0.865409 13 1 0 -1.146074 0.055986 -1.899869 14 1 0 -2.182892 0.036305 -0.474249 15 8 0 2.621305 -2.264540 -0.534542 16 8 0 2.621075 0.063988 -0.534997 17 6 0 3.276132 -1.100123 0.037010 18 1 0 4.321580 -1.100086 -0.295843 19 1 0 3.110163 -1.099893 1.122247 20 6 0 0.271510 -0.396108 1.161546 21 6 0 0.271847 -1.804040 1.161731 22 1 0 0.733286 0.149510 1.979168 23 1 0 0.733812 -2.349259 1.979498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713394 0.000000 3 C 2.142456 2.895513 0.000000 4 H 2.359144 3.638499 1.073212 0.000000 5 C 2.895991 2.141615 1.399378 2.260705 0.000000 6 H 3.639277 2.359156 2.260588 2.828899 1.073248 7 H 3.791344 1.089233 3.637644 4.424246 2.535913 8 H 1.089215 3.791272 2.536699 2.414079 3.638093 9 C 2.542813 1.510110 3.101378 3.414343 2.731131 10 H 3.314269 2.169047 3.293768 3.459758 2.758627 11 H 3.271274 2.129022 4.182353 4.470795 3.782703 12 C 1.510083 2.542833 2.731316 2.700678 3.101266 13 H 2.168975 3.313870 2.758182 2.328212 3.293122 14 H 2.129040 3.271737 3.782996 3.681663 4.182333 15 O 3.761710 2.797910 2.291418 3.293319 1.411493 16 O 2.798486 3.761089 1.411403 2.063565 2.291452 17 C 3.656337 3.655738 2.304710 3.241465 2.304763 18 H 4.652610 4.652003 3.063651 3.844582 3.063761 19 H 3.677880 3.677423 2.951592 3.922168 2.951601 20 C 1.388346 2.397460 2.701142 3.340242 3.043964 21 C 2.397472 1.388392 3.043883 3.890912 2.700798 22 H 2.157546 3.381596 3.360008 3.983473 3.845212 23 H 3.381611 2.157589 3.845061 4.789088 3.359622 6 7 8 9 10 6 H 0.000000 7 H 2.414040 0.000000 8 H 4.424859 4.860188 0.000000 9 C 2.701220 2.209873 3.518599 0.000000 10 H 2.329241 2.499867 4.182915 1.105694 0.000000 11 H 3.682284 2.594484 4.216780 1.111286 1.762860 12 C 3.414670 3.518614 2.209851 1.542554 2.189032 13 H 3.459398 4.182524 2.499848 2.189026 2.313873 14 H 4.471141 4.217156 2.594449 2.177742 2.892752 15 O 2.063523 2.910798 4.449084 3.864485 4.007326 16 O 3.293147 4.448498 2.911456 4.304162 4.631063 17 C 3.241330 4.052505 4.053137 4.639535 4.964775 18 H 3.844323 4.930403 4.931060 5.613065 5.814731 19 H 3.922204 4.105438 4.105919 4.816624 5.346898 20 C 3.891433 3.387434 2.152170 2.911458 3.852955 21 C 3.340574 2.152182 3.387425 2.510955 3.403984 22 H 4.789592 4.284545 2.492558 3.993448 4.936704 23 H 3.983712 2.492554 4.284545 3.477525 4.311424 11 12 13 14 15 11 H 0.000000 12 C 2.177741 0.000000 13 H 2.893173 1.105706 0.000000 14 H 2.273896 1.111280 1.762887 0.000000 15 O 4.804186 4.304248 4.630562 5.327085 0.000000 16 O 5.326780 3.864500 4.006788 4.804431 2.328528 17 C 5.599074 4.639609 4.964272 5.599446 1.453044 18 H 6.605089 5.613121 5.814176 6.605405 2.074576 19 H 5.643625 4.816716 5.346475 5.644128 2.083347 20 C 3.476280 2.511033 3.403850 2.981090 3.448085 21 C 2.980552 2.911567 3.852738 3.476930 2.934170 22 H 4.495850 3.477632 4.311342 3.812632 3.963709 23 H 3.812029 3.993550 4.936463 4.496549 3.144870 16 17 18 19 20 16 O 0.000000 17 C 1.453082 0.000000 18 H 2.074604 1.097157 0.000000 19 H 2.083335 1.097855 1.865077 0.000000 20 C 2.934349 3.284505 4.361495 2.924860 0.000000 21 C 3.447794 3.284239 4.361240 2.924623 1.407932 22 H 3.145169 3.435058 4.428659 2.818664 1.086021 23 H 3.963358 3.434675 4.428283 2.818304 2.167387 21 22 23 21 C 0.000000 22 H 2.167369 0.000000 23 H 1.086010 2.498769 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533622 1.0814183 0.9942658 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1410270320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.615374797150E-02 A.U. after 18 cycles NFock= 17 Conv=0.71D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.40D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.14D-06 Max=8.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.16D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.19D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-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 -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56782 -0.55265 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48620 -0.46381 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01789 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16242 0.16810 Alpha virt. eigenvalues -- 0.17375 0.18488 0.18559 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096807 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096550 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993879 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.825308 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.993860 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825334 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867950 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867939 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.264591 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870735 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857813 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264519 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870744 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857824 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.425921 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.425815 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786543 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871911 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.873667 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.174343 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.174572 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.856697 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856678 Mulliken charges: 1 1 C -0.096807 2 C -0.096550 3 C 0.006121 4 H 0.174692 5 C 0.006140 6 H 0.174666 7 H 0.132050 8 H 0.132061 9 C -0.264591 10 H 0.129265 11 H 0.142187 12 C -0.264519 13 H 0.129256 14 H 0.142176 15 O -0.425921 16 O -0.425815 17 C 0.213457 18 H 0.128089 19 H 0.126333 20 C -0.174343 21 C -0.174572 22 H 0.143303 23 H 0.143322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035254 2 C 0.035501 3 C 0.180813 5 C 0.180807 9 C 0.006861 12 C 0.006912 15 O -0.425921 16 O -0.425815 17 C 0.467879 20 C -0.031040 21 C -0.031250 APT charges: 1 1 C -0.096807 2 C -0.096550 3 C 0.006121 4 H 0.174692 5 C 0.006140 6 H 0.174666 7 H 0.132050 8 H 0.132061 9 C -0.264591 10 H 0.129265 11 H 0.142187 12 C -0.264519 13 H 0.129256 14 H 0.142176 15 O -0.425921 16 O -0.425815 17 C 0.213457 18 H 0.128089 19 H 0.126333 20 C -0.174343 21 C -0.174572 22 H 0.143303 23 H 0.143322 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035254 2 C 0.035501 3 C 0.180813 5 C 0.180807 9 C 0.006861 12 C 0.006912 15 O -0.425921 16 O -0.425815 17 C 0.467879 20 C -0.031040 21 C -0.031250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1529 Y= 0.0000 Z= -0.8209 Tot= 1.4153 N-N= 3.821410270320D+02 E-N=-6.880746310154D+02 KE=-3.752889166770D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.129 -0.002 83.076 -0.856 -0.013 68.590 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 0.000001339 -0.000011694 0.000038613 2 6 -0.000003422 0.000008174 0.000040235 3 6 -0.000007122 -0.000041348 0.000004047 4 1 0.000022384 -0.000002580 -0.000013880 5 6 0.000012051 0.000042434 -0.000010204 6 1 0.000006765 0.000002694 -0.000003897 7 1 0.000001865 0.000001133 0.000000535 8 1 -0.000000663 0.000000044 0.000003258 9 6 0.000003048 -0.000002662 -0.000003124 10 1 -0.000001444 -0.000001860 0.000000302 11 1 0.000000756 0.000001857 0.000002652 12 6 0.000003272 0.000000926 -0.000001523 13 1 -0.000009090 0.000002484 0.000001559 14 1 0.000000684 -0.000001246 0.000002378 15 8 -0.000003217 -0.000002413 -0.000005584 16 8 -0.000000014 0.000001159 -0.000007072 17 6 -0.000001379 0.000000071 0.000000937 18 1 0.000000698 0.000000212 0.000001597 19 1 -0.000001639 -0.000000166 0.000000148 20 6 -0.000010975 0.000031473 -0.000024975 21 6 -0.000009011 -0.000029024 -0.000025903 22 1 -0.000003263 0.000000945 0.000000231 23 1 -0.000001622 -0.000000614 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042434 RMS 0.000012935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 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 -1.016483 1.352828 0.274104 2 6 0 -1.015697 -1.352718 0.274311 3 6 0 0.571917 0.706545 -0.948606 4 1 0 0.271338 1.407417 -1.706237 5 6 0 0.571869 -0.706898 -0.948214 6 1 0 0.272030 -1.407920 -1.706062 7 1 0 -0.872138 -2.428985 0.185161 8 1 0 -0.873148 2.429065 0.184504 9 6 0 -2.119512 -0.771700 -0.578150 10 1 0 -2.060155 -1.157143 -1.613101 11 1 0 -3.090670 -1.138108 -0.183015 12 6 0 -2.119682 0.771076 -0.578593 13 1 0 -2.059741 1.155921 -1.613747 14 1 0 -3.091158 1.137502 -0.184269 15 8 0 1.711402 -1.163790 -0.248403 16 8 0 1.711171 1.163918 -0.248860 17 6 0 2.365443 0.000216 0.323360 18 1 0 3.410905 0.000253 -0.009648 19 1 0 2.200164 0.000449 1.408727 20 6 0 -0.636939 0.698609 1.451461 21 6 0 -0.636604 -0.698075 1.451645 22 1 0 -0.187207 1.252405 2.270331 23 1 0 -0.186684 -1.251480 2.270661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.705545 0.000000 3 C 2.106114 2.873431 0.000000 4 H 2.362882 3.632819 1.074977 0.000000 5 C 2.873916 2.105236 1.413443 2.266108 0.000000 6 H 3.633600 2.362873 2.265973 2.815337 1.075021 7 H 3.785611 1.089453 3.633492 4.427516 2.516998 8 H 1.089432 3.785534 2.517782 2.434854 3.633923 9 C 2.540989 1.510853 3.092933 3.425973 2.717477 10 H 3.309191 2.165980 3.292824 3.467204 2.751790 11 H 3.273526 2.135584 4.171740 4.483637 3.766387 12 C 1.510819 2.541009 2.717679 2.719097 3.092810 13 H 2.165904 3.308785 2.751359 2.346430 3.292173 14 H 2.135591 3.273993 3.766703 3.700759 4.171714 15 O 3.748031 2.783163 2.299318 3.287883 1.413160 16 O 2.783752 3.747396 1.413059 2.063095 2.299360 17 C 3.642721 3.642108 2.309445 3.238018 2.309506 18 H 4.638075 4.637453 3.072514 3.836067 3.072636 19 H 3.669212 3.668750 2.950725 3.924657 2.950738 20 C 1.399367 2.395220 2.687325 3.361314 3.032344 21 C 2.395227 1.399422 3.032273 3.902521 2.686970 22 H 2.163957 3.384842 3.351982 4.005919 3.843709 23 H 3.384852 2.164006 3.843568 4.805750 3.351586 6 7 8 9 10 6 H 0.000000 7 H 2.434834 0.000000 8 H 4.428107 4.858050 0.000000 9 C 2.719639 2.210244 3.518517 0.000000 10 H 2.347470 2.502541 4.183451 1.105991 0.000000 11 H 3.701381 2.593029 4.216302 1.110646 1.762802 12 C 3.426295 3.518533 2.210225 1.542776 2.189013 13 H 3.466837 4.183064 2.502520 2.189008 2.313064 14 H 4.483979 4.216677 2.593009 2.178140 2.893083 15 O 2.063047 2.909188 4.447013 3.865019 4.010871 16 O 3.287692 4.446438 2.909829 4.304553 4.633722 17 C 3.237867 4.049944 4.050564 4.639332 4.967422 18 H 3.835794 4.927840 4.928482 5.612897 5.817484 19 H 3.924681 4.103450 4.103919 4.817001 5.349933 20 C 3.903030 3.382407 2.157651 2.911898 3.854984 21 C 3.361638 2.157662 3.382397 2.514856 3.410266 22 H 4.806239 4.285988 2.491129 3.993075 4.939120 23 H 4.006147 2.491119 4.285988 3.475878 4.313050 11 12 13 14 15 11 H 0.000000 12 C 2.178137 0.000000 13 H 2.893506 1.106003 0.000000 14 H 2.275611 1.110642 1.762829 0.000000 15 O 4.802586 4.304642 4.633222 5.325847 0.000000 16 O 5.325536 3.865033 4.010331 4.802836 2.327709 17 C 5.596550 4.639407 4.966921 5.596929 1.452444 18 H 6.602757 5.612955 5.816930 6.603079 2.073719 19 H 5.641178 4.817092 5.349510 5.641686 2.083368 20 C 3.473592 2.514935 3.410132 2.981851 3.445689 21 C 2.981306 2.912008 3.854770 3.474248 2.936015 22 H 4.490386 3.475990 4.312976 3.804103 3.973252 23 H 3.803487 3.993176 4.938881 4.491090 3.155329 16 17 18 19 20 16 O 0.000000 17 C 1.452485 0.000000 18 H 2.073749 1.097216 0.000000 19 H 2.083355 1.097879 1.864854 0.000000 20 C 2.936192 3.282478 4.359768 2.922055 0.000000 21 C 3.445400 3.282213 4.359514 2.921820 1.396684 22 H 3.155628 3.445968 4.439886 2.830069 1.086047 23 H 3.972907 3.445588 4.439515 2.829718 2.162559 21 22 23 21 C 0.000000 22 H 2.162540 0.000000 23 H 1.086035 2.503885 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9574955 1.0844071 0.9967699 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2997978844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -1.719317 2.079341 0.541591 Rot= 1.000000 0.000000 0.000052 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) = -0.736396296895E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.89D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010133330 -0.002762462 -0.011257097 2 6 0.010137764 0.002760885 -0.011265679 3 6 -0.010702862 0.007251651 0.009117571 4 1 0.001176136 -0.000730504 -0.000923514 5 6 -0.010692389 -0.007251868 0.009111110 6 1 0.001160462 0.000731479 -0.000912344 7 1 0.000013418 0.000076501 0.000066028 8 1 0.000011925 -0.000075393 0.000068033 9 6 -0.000688226 -0.000112561 0.000135092 10 1 -0.000227523 0.000027796 -0.000024181 11 1 0.000089172 -0.000048215 0.000180203 12 6 -0.000689049 0.000110160 0.000136232 13 1 -0.000235108 -0.000027295 -0.000023083 14 1 0.000088611 0.000048789 0.000179639 15 8 0.000019696 0.000481371 -0.000696068 16 8 0.000022339 -0.000483203 -0.000699832 17 6 -0.000660921 -0.000000753 -0.000319332 18 1 -0.000062323 0.000000146 -0.000043710 19 1 -0.000009519 -0.000000037 -0.000017405 20 6 0.001358665 -0.005062852 0.003315012 21 6 0.001358717 0.005066470 0.003312258 22 1 -0.000801869 0.000161430 0.000280856 23 1 -0.000800444 -0.000161536 0.000280213 ------------------------------------------------------------------- Cartesian Forces: Max 0.011265679 RMS 0.003922601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015307 at pt 45 Maximum DWI gradient std dev = 0.025615024 at pt 33 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.25787 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004531 1.349517 0.261036 2 6 0 -1.003745 -1.349409 0.261242 3 6 0 0.559459 0.714689 -0.937763 4 1 0 0.287026 1.399616 -1.721976 5 6 0 0.559424 -0.715038 -0.937377 6 1 0 0.287546 -1.400134 -1.721682 7 1 0 -0.872283 -2.428494 0.186260 8 1 0 -0.873304 2.428577 0.185614 9 6 0 -2.120374 -0.771832 -0.577967 10 1 0 -2.063319 -1.156655 -1.613620 11 1 0 -3.089631 -1.138822 -0.180637 12 6 0 -2.120548 0.771205 -0.578407 13 1 0 -2.062985 1.155444 -1.614259 14 1 0 -3.090124 1.138212 -0.181873 15 8 0 1.711466 -1.163377 -0.249008 16 8 0 1.711239 1.163503 -0.249466 17 6 0 2.364638 0.000216 0.322982 18 1 0 3.410088 0.000253 -0.010253 19 1 0 2.200035 0.000447 1.408486 20 6 0 -0.635404 0.692756 1.455223 21 6 0 -0.635068 -0.692219 1.455403 22 1 0 -0.198333 1.255121 2.274888 23 1 0 -0.197789 -1.254195 2.275208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.698926 0.000000 3 C 2.070312 2.853370 0.000000 4 H 2.367058 3.627172 1.076260 0.000000 5 C 2.853863 2.069447 1.429727 2.271906 0.000000 6 H 3.627839 2.366852 2.271772 2.799751 1.076294 7 H 3.781064 1.089646 3.632205 4.431680 2.499656 8 H 1.089624 3.780994 2.500440 2.458460 3.632649 9 C 2.539518 1.511531 3.085564 3.437952 2.704388 10 H 3.303977 2.162165 3.292063 3.474246 2.744287 11 H 3.276362 2.142551 4.162283 4.496799 3.750714 12 C 1.511490 2.539540 2.704583 2.738441 3.085455 13 H 2.162111 3.303601 2.743926 2.365116 3.291489 14 H 2.142549 3.276826 3.751027 3.720939 4.162274 15 O 3.735160 2.768995 2.308384 3.281402 1.414942 16 O 2.769588 3.734526 1.414843 2.062139 2.308422 17 C 3.629842 3.629229 2.314870 3.233674 2.314928 18 H 4.624173 4.623550 3.081684 3.826451 3.081799 19 H 3.661403 3.660940 2.950680 3.926457 2.950694 20 C 1.411974 2.394098 2.674801 3.383064 3.022257 21 C 2.394096 1.412035 3.022172 3.914302 2.674458 22 H 2.171282 3.389253 3.344763 4.028817 3.843744 23 H 3.389253 2.171334 3.843580 4.822368 3.344363 6 7 8 9 10 6 H 0.000000 7 H 2.458245 0.000000 8 H 4.432199 4.857072 0.000000 9 C 2.738781 2.210498 3.518645 0.000000 10 H 2.365909 2.505137 4.184169 1.106310 0.000000 11 H 3.721347 2.591236 4.215754 1.109960 1.762690 12 C 3.438126 3.518659 2.210482 1.543038 2.188970 13 H 3.473833 4.183809 2.505146 2.188970 2.312099 14 H 4.496985 4.216128 2.591212 2.178434 2.893207 15 O 2.062127 2.909594 4.446579 3.865813 4.013877 16 O 3.281243 4.445996 2.910253 4.305193 4.635875 17 C 3.233565 4.049072 4.049701 4.639300 4.969465 18 H 3.826270 4.927081 4.927735 5.612880 5.819571 19 H 3.926473 4.102770 4.103248 4.817503 5.352401 20 C 3.914684 3.377659 2.163696 2.912733 3.857079 21 C 3.383227 2.163711 3.377645 2.519338 3.416797 22 H 4.822761 4.287842 2.489508 3.992688 4.941187 23 H 4.028892 2.489502 4.287836 3.474135 4.314244 11 12 13 14 15 11 H 0.000000 12 C 2.178427 0.000000 13 H 2.893601 1.106319 0.000000 14 H 2.277034 1.109960 1.762681 0.000000 15 O 4.801646 4.305281 4.635442 5.325137 0.000000 16 O 5.324827 3.865836 4.013414 4.801905 2.326880 17 C 5.594649 4.639378 4.969035 5.595029 1.451811 18 H 6.600975 5.612941 5.819092 6.601300 2.072766 19 H 5.639487 4.817598 5.352041 5.639994 2.083380 20 C 3.471879 2.519417 3.416693 2.983984 3.443462 21 C 2.983448 2.912841 3.856894 3.472528 2.938235 22 H 4.485551 3.474245 4.314201 3.796287 3.983279 23 H 3.795687 3.992790 4.940979 4.486252 3.166254 16 17 18 19 20 16 O 0.000000 17 C 1.451848 0.000000 18 H 2.072790 1.097274 0.000000 19 H 2.083368 1.097913 1.864685 0.000000 20 C 2.938418 3.280524 4.358118 2.919108 0.000000 21 C 3.443172 3.280256 4.357861 2.918868 1.384975 22 H 3.166578 3.457389 4.451658 2.842010 1.085880 23 H 3.982917 3.456988 4.451263 2.841635 2.157429 21 22 23 21 C 0.000000 22 H 2.157411 0.000000 23 H 1.085869 2.509316 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604975 1.0870280 0.9989633 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4149420720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= 0.000038 0.000000 -0.000187 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111939943144E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.67D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021183213 -0.005903047 -0.022569367 2 6 0.021190539 0.005903384 -0.022578821 3 6 -0.021883485 0.014002886 0.018794939 4 1 0.002291097 -0.001355994 -0.001991355 5 6 -0.021885952 -0.013996950 0.018803347 6 1 0.002284743 0.001353885 -0.001988265 7 1 -0.000001972 0.000134697 0.000149573 8 1 -0.000000429 -0.000135098 0.000148415 9 6 -0.001426203 -0.000200108 0.000265129 10 1 -0.000491355 0.000085812 -0.000078417 11 1 0.000189713 -0.000129128 0.000381210 12 6 -0.001431970 0.000197777 0.000267097 13 1 -0.000494033 -0.000085554 -0.000078211 14 1 0.000188914 0.000128530 0.000382385 15 8 0.000049516 0.000991162 -0.001418082 16 8 0.000053390 -0.000993811 -0.001419557 17 6 -0.001490103 -0.000000583 -0.000685772 18 1 -0.000130522 -0.000000168 -0.000095953 19 1 -0.000019536 -0.000000022 -0.000032318 20 6 0.002602684 -0.008970200 0.006240469 21 6 0.002601972 0.008973226 0.006235231 22 1 -0.001690542 0.000391637 0.000634350 23 1 -0.001689680 -0.000392335 0.000633974 ------------------------------------------------------------------- Cartesian Forces: Max 0.022578821 RMS 0.007929567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013072 at pt 13 Maximum DWI gradient std dev = 0.010866163 at pt 25 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.51569 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992221 1.346108 0.248020 2 6 0 -0.991431 -1.346001 0.248221 3 6 0 0.546835 0.722652 -0.926841 4 1 0 0.302249 1.390994 -1.736354 5 6 0 0.546798 -0.722997 -0.926452 6 1 0 0.302738 -1.391518 -1.736033 7 1 0 -0.872326 -2.427797 0.187228 8 1 0 -0.873335 2.427878 0.186573 9 6 0 -2.121170 -0.771937 -0.577810 10 1 0 -2.066753 -1.156031 -1.614191 11 1 0 -3.088248 -1.139789 -0.177917 12 6 0 -2.121348 0.771308 -0.578249 13 1 0 -2.066435 1.154820 -1.614830 14 1 0 -3.088746 1.139176 -0.179145 15 8 0 1.711473 -1.162938 -0.249618 16 8 0 1.711248 1.163063 -0.250076 17 6 0 2.363742 0.000216 0.322585 18 1 0 3.409168 0.000252 -0.010938 19 1 0 2.199893 0.000447 1.408260 20 6 0 -0.633925 0.687731 1.458769 21 6 0 -0.633589 -0.687192 1.458946 22 1 0 -0.210077 1.258054 2.279516 23 1 0 -0.209528 -1.257133 2.279833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.692109 0.000000 3 C 2.034131 2.833082 0.000000 4 H 2.369685 3.619846 1.077875 0.000000 5 C 2.833577 2.033258 1.445648 2.276994 0.000000 6 H 3.620495 2.369432 2.276859 2.782512 1.077918 7 H 3.776299 1.090041 3.630495 4.434294 2.482044 8 H 1.090016 3.776229 2.482815 2.480881 3.630924 9 C 2.538235 1.512675 3.077965 3.448689 2.691096 10 H 3.298962 2.158931 3.291312 3.480579 2.736997 11 H 3.279395 2.149595 4.152517 4.508775 3.734645 12 C 1.512628 2.538260 2.691298 2.756636 3.077856 13 H 2.158874 3.298590 2.736654 2.383529 3.290751 14 H 2.149584 3.279859 3.734969 3.739941 4.152509 15 O 3.721950 2.754459 2.317426 3.273968 1.417082 16 O 2.755058 3.721313 1.416979 2.060643 2.317466 17 C 3.616555 3.615939 2.320373 3.228505 2.320434 18 H 4.609838 4.609211 3.090904 3.816303 3.091022 19 H 3.653293 3.652829 2.950742 3.927247 2.950758 20 C 1.423991 2.393596 2.662058 3.402913 3.012232 21 C 2.393589 1.424056 3.012149 3.924868 2.661714 22 H 2.178641 3.393785 3.337708 4.050600 3.843911 23 H 3.393779 2.178697 3.843747 4.837794 3.337303 6 7 8 9 10 6 H 0.000000 7 H 2.480642 0.000000 8 H 4.434788 4.855675 0.000000 9 C 2.756935 2.210604 3.518548 0.000000 10 H 2.384279 2.507819 4.184662 1.106605 0.000000 11 H 3.740304 2.588939 4.215084 1.109265 1.762554 12 C 3.448837 3.518563 2.210590 1.543245 2.188788 13 H 3.480159 4.184311 2.507830 2.188789 2.310851 14 H 4.508933 4.215453 2.588928 2.178873 2.893406 15 O 2.060634 2.909763 4.445835 3.866490 4.017101 16 O 3.273812 4.445263 2.910410 4.305701 4.638135 17 C 3.228400 4.047926 4.048544 4.639113 4.971649 18 H 3.816134 4.926041 4.926683 5.612687 5.821780 19 H 3.927256 4.101929 4.102398 4.817950 5.355084 20 C 3.925223 3.373450 2.168851 2.913791 3.859474 21 C 3.403039 2.168863 3.373436 2.523579 3.423148 22 H 4.838165 4.289725 2.487732 3.992174 4.943279 23 H 4.050637 2.487720 4.289718 3.472163 4.315429 11 12 13 14 15 11 H 0.000000 12 C 2.178865 0.000000 13 H 2.893795 1.106615 0.000000 14 H 2.278965 1.109265 1.762542 0.000000 15 O 4.800312 4.305790 4.637714 5.324171 0.000000 16 O 5.323860 3.866518 4.016653 4.800577 2.326001 17 C 5.592343 4.639194 4.971232 5.592727 1.451137 18 H 6.598786 5.612751 5.821316 6.599116 2.071750 19 H 5.637422 4.818047 5.354736 5.637931 2.083405 20 C 3.470197 2.523659 3.423050 2.985417 3.441577 21 C 2.984881 2.913900 3.859294 3.470844 2.940211 22 H 4.480234 3.472276 4.315397 3.787596 3.993754 23 H 3.786995 3.992275 4.943078 4.480934 3.177615 16 17 18 19 20 16 O 0.000000 17 C 1.451173 0.000000 18 H 2.071774 1.097339 0.000000 19 H 2.083393 1.097969 1.864529 0.000000 20 C 2.940396 3.278659 4.356520 2.916408 0.000000 21 C 3.441287 3.278390 4.356262 2.916169 1.374922 22 H 3.177947 3.469334 4.463987 2.854579 1.085606 23 H 3.993390 3.468929 4.463587 2.854200 2.153312 21 22 23 21 C 0.000000 22 H 2.153295 0.000000 23 H 1.085595 2.515187 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9635217 1.0897460 1.0011852 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5412085389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= 0.000018 0.000000 -0.000153 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173153775045E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.70D-08 Max=4.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.72D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030311042 -0.008570832 -0.030975639 2 6 0.030318033 0.008570471 -0.030987072 3 6 -0.030711348 0.018561429 0.026373950 4 1 0.003041343 -0.001940194 -0.002585196 5 6 -0.030714846 -0.018554953 0.026382934 6 1 0.003036308 0.001939611 -0.002580240 7 1 0.000030779 0.000206399 0.000164636 8 1 0.000033515 -0.000206823 0.000162579 9 6 -0.001772987 -0.000216489 0.000294195 10 1 -0.000748188 0.000139994 -0.000124477 11 1 0.000340486 -0.000226736 0.000613797 12 6 -0.001780571 0.000213623 0.000296024 13 1 -0.000750405 -0.000139982 -0.000124511 14 1 0.000339226 0.000226077 0.000614864 15 8 -0.000151785 0.001448081 -0.001981362 16 8 -0.000146632 -0.001450655 -0.001983002 17 6 -0.002324910 -0.000000744 -0.001004015 18 1 -0.000198566 -0.000000245 -0.000146248 19 1 -0.000031799 0.000000012 -0.000044914 20 6 0.003401789 -0.010449557 0.007913391 21 6 0.003401110 0.010452594 0.007906365 22 1 -0.002461202 0.000603804 0.000907239 23 1 -0.002460393 -0.000604884 0.000906705 ------------------------------------------------------------------- Cartesian Forces: Max 0.030987072 RMS 0.010980693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017664 at pt 28 Maximum DWI gradient std dev = 0.006650136 at pt 24 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.77351 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979397 1.342458 0.235156 2 6 0 -0.978605 -1.342351 0.235352 3 6 0 0.533970 0.730170 -0.915735 4 1 0 0.316747 1.381573 -1.749094 5 6 0 0.533932 -0.730513 -0.915343 6 1 0 0.317213 -1.382099 -1.748750 7 1 0 -0.871982 -2.426783 0.187831 8 1 0 -0.872978 2.426861 0.187165 9 6 0 -2.121839 -0.772010 -0.577705 10 1 0 -2.070650 -1.155314 -1.614822 11 1 0 -3.086317 -1.141040 -0.174584 12 6 0 -2.122021 0.771381 -0.578144 13 1 0 -2.070341 1.154103 -1.615461 14 1 0 -3.086822 1.140424 -0.175808 15 8 0 1.711374 -1.162470 -0.250239 16 8 0 1.711150 1.162593 -0.250698 17 6 0 2.362714 0.000216 0.322155 18 1 0 3.408122 0.000251 -0.011697 19 1 0 2.199718 0.000447 1.408031 20 6 0 -0.632553 0.683678 1.461912 21 6 0 -0.632217 -0.683138 1.462086 22 1 0 -0.222530 1.261237 2.284146 23 1 0 -0.221978 -1.260321 2.284460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.684809 0.000000 3 C 1.997429 2.812157 0.000000 4 H 2.370393 3.610502 1.079815 0.000000 5 C 2.812653 1.996550 1.460683 2.281057 0.000000 6 H 3.611134 2.370102 2.280916 2.763673 1.079861 7 H 3.771068 1.090697 3.627797 4.434900 2.463924 8 H 1.090668 3.770999 2.464680 2.501434 3.628212 9 C 2.537104 1.514376 3.069875 3.457857 2.677470 10 H 3.294255 2.156545 3.290564 3.486185 2.730123 11 H 3.282493 2.156623 4.142126 4.519237 3.717991 12 C 1.514323 2.537132 2.677676 2.773273 3.069767 13 H 2.156483 3.293885 2.729793 2.401622 3.290012 14 H 2.156606 3.282956 3.718324 3.757348 4.142122 15 O 3.708169 2.739369 2.326210 3.265533 1.419619 16 O 2.739972 3.707529 1.419514 2.058520 2.326251 17 C 3.602623 3.602004 2.325836 3.222454 2.325899 18 H 4.594864 4.594234 3.100132 3.805680 3.100251 19 H 3.644639 3.644175 2.950779 3.926898 2.950797 20 C 1.435000 2.393531 2.648800 3.420350 3.001993 21 C 2.393518 1.435069 3.001910 3.933858 2.648455 22 H 2.185819 3.398216 3.330700 4.070913 3.843960 23 H 3.398205 2.185877 3.843795 4.851742 3.330291 6 7 8 9 10 6 H 0.000000 7 H 2.501179 0.000000 8 H 4.435369 4.853644 0.000000 9 C 2.773541 2.210534 3.518161 0.000000 10 H 2.402344 2.510576 4.184920 1.106866 0.000000 11 H 3.757675 2.586070 4.214220 1.108561 1.762404 12 C 3.457984 3.518176 2.210525 1.543391 2.188491 13 H 3.485757 4.184575 2.510588 2.188493 2.309418 14 H 4.519372 4.214583 2.586074 2.179477 2.893749 15 O 2.058508 2.909317 4.444490 3.866939 4.020676 16 O 3.265376 4.443929 2.909951 4.305977 4.640640 17 C 3.222347 4.046187 4.046793 4.638675 4.974118 18 H 3.805517 4.924388 4.925017 5.612238 5.824283 19 H 3.926897 4.100692 4.101153 4.818266 5.358121 20 C 3.934189 3.369803 2.172895 2.914968 3.862163 21 C 3.420443 2.172904 3.369789 2.527374 3.429198 22 H 4.852092 4.291598 2.485778 3.991448 4.945423 23 H 4.070914 2.485758 4.291592 3.469858 4.316598 11 12 13 14 15 11 H 0.000000 12 C 2.179468 0.000000 13 H 2.894135 1.106876 0.000000 14 H 2.281464 1.108562 1.762391 0.000000 15 O 4.798335 4.306067 4.640227 5.322738 0.000000 16 O 5.322426 3.866971 4.020240 4.798608 2.325063 17 C 5.589379 4.638759 4.973710 5.589767 1.450419 18 H 6.595969 5.612306 5.823829 6.596304 2.070694 19 H 5.634698 4.818366 5.357782 5.635210 2.083438 20 C 3.468237 2.527456 3.429105 2.985662 3.440017 21 C 2.985124 2.915077 3.861987 3.468884 2.941808 22 H 4.474099 3.469975 4.316575 3.777583 4.004678 23 H 3.776978 3.991551 4.945228 4.474799 3.189377 16 17 18 19 20 16 O 0.000000 17 C 1.450455 0.000000 18 H 2.070718 1.097421 0.000000 19 H 2.083426 1.098041 1.864368 0.000000 20 C 2.941996 3.276857 4.354957 2.914012 0.000000 21 C 3.439727 3.276588 4.354698 2.913772 1.366815 22 H 3.189716 3.481821 4.476898 2.867831 1.085247 23 H 4.004314 3.481412 4.476495 2.867451 2.150416 21 22 23 21 C 0.000000 22 H 2.150399 0.000000 23 H 1.085236 2.521558 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668310 1.0926614 1.0035113 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6907406234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000006 0.000000 -0.000113 Rot= 1.000000 0.000000 0.000059 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) = -0.250303858418E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.08D-09 Max=5.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037028649 -0.010707129 -0.036067228 2 6 0.037030701 0.010705122 -0.036076418 3 6 -0.036722045 0.020587965 0.031560103 4 1 0.003350776 -0.002416194 -0.002674423 5 6 -0.036720981 -0.020578233 0.031566903 6 1 0.003345559 0.002415436 -0.002669086 7 1 0.000138715 0.000308437 0.000092317 8 1 0.000142159 -0.000308912 0.000089798 9 6 -0.001667529 -0.000169184 0.000206194 10 1 -0.000990265 0.000178709 -0.000155614 11 1 0.000537412 -0.000330869 0.000875946 12 6 -0.001676722 0.000165992 0.000207896 13 1 -0.000992364 -0.000178940 -0.000155844 14 1 0.000535778 0.000330261 0.000876916 15 8 -0.000627798 0.001817320 -0.002363225 16 8 -0.000621195 -0.001819869 -0.002364829 17 6 -0.003114499 -0.000000636 -0.001265878 18 1 -0.000263975 -0.000000301 -0.000189398 19 1 -0.000046197 0.000000009 -0.000055091 20 6 0.003720382 -0.009910632 0.008219145 21 6 0.003720612 0.009913078 0.008210518 22 1 -0.003054050 0.000769612 0.001065987 23 1 -0.003053123 -0.000771042 0.001065312 ------------------------------------------------------------------- Cartesian Forces: Max 0.037030701 RMS 0.012955194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015460 at pt 45 Maximum DWI gradient std dev = 0.004614238 at pt 35 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.03133 # 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 -0.966083 1.338565 0.222473 2 6 0 -0.965292 -1.338459 0.222667 3 6 0 0.520911 0.737185 -0.904455 4 1 0 0.330152 1.371489 -1.759953 5 6 0 0.520875 -0.737524 -0.904061 6 1 0 0.330597 -1.372018 -1.759586 7 1 0 -0.871112 -2.425416 0.187941 8 1 0 -0.872092 2.425492 0.187264 9 6 0 -2.122335 -0.772054 -0.577657 10 1 0 -2.075054 -1.154560 -1.615482 11 1 0 -3.083748 -1.142564 -0.170528 12 6 0 -2.122519 0.771423 -0.578095 13 1 0 -2.074754 1.153347 -1.616123 14 1 0 -3.084261 1.141945 -0.171748 15 8 0 1.711136 -1.161971 -0.250868 16 8 0 1.710914 1.162094 -0.251327 17 6 0 2.361544 0.000215 0.321693 18 1 0 3.406937 0.000250 -0.012531 19 1 0 2.199500 0.000447 1.407792 20 6 0 -0.631292 0.680498 1.464618 21 6 0 -0.630956 -0.679958 1.464789 22 1 0 -0.235659 1.264635 2.288686 23 1 0 -0.235103 -1.263726 2.288997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.677024 0.000000 3 C 1.960300 2.790610 0.000000 4 H 2.368823 3.598996 1.081946 0.000000 5 C 2.791105 1.959421 1.474709 2.284045 0.000000 6 H 3.599611 2.368498 2.283902 2.743507 1.081995 7 H 3.765338 1.091583 3.623962 4.433262 2.445215 8 H 1.091551 3.765271 2.445953 2.519518 3.624364 9 C 2.536106 1.516602 3.061266 3.465154 2.663511 10 H 3.289919 2.155037 3.289878 3.490961 2.723764 11 H 3.285568 2.163523 4.131062 4.527852 3.700735 12 C 1.516543 2.536138 2.663720 2.787914 3.061161 13 H 2.154969 3.289552 2.723443 2.419059 3.289334 14 H 2.163503 3.286030 3.701074 3.772705 4.131064 15 O 3.693811 2.723720 2.334653 3.256205 1.422511 16 O 2.724325 3.693172 1.422403 2.055797 2.334695 17 C 3.588054 3.587436 2.331200 3.215617 2.331264 18 H 4.579260 4.578629 3.109300 3.794784 3.109419 19 H 3.635444 3.634982 2.950750 3.925407 2.950770 20 C 1.445013 2.393781 2.635012 3.435069 2.991473 21 C 2.393761 1.445085 2.991388 3.940954 2.634668 22 H 2.192765 3.402483 3.323665 4.089381 3.843776 23 H 3.402466 2.192825 3.843610 4.863935 3.323253 6 7 8 9 10 6 H 0.000000 7 H 2.519249 0.000000 8 H 4.433708 4.850909 0.000000 9 C 2.788152 2.210273 3.517458 0.000000 10 H 2.419755 2.513342 4.184947 1.107081 0.000000 11 H 3.772997 2.582629 4.213129 1.107857 1.762243 12 C 3.465262 3.517473 2.210269 1.543477 2.188112 13 H 3.490525 4.184609 2.513355 2.188114 2.307907 14 H 4.527968 4.213487 2.582648 2.180242 2.894271 15 O 2.055781 2.908066 4.442400 3.867082 4.024607 16 O 3.256048 4.441852 2.908687 4.305952 4.643421 17 C 3.215508 4.043717 4.044310 4.637930 4.976902 18 H 3.794626 4.921966 4.922582 5.611476 5.827114 19 H 3.925397 4.098964 4.099416 4.818404 5.361533 20 C 3.941262 3.366619 2.175918 2.916162 3.865088 21 C 3.435131 2.175923 3.366606 2.530667 3.434929 22 H 4.864267 4.293415 2.483668 3.990434 4.947566 23 H 4.089348 2.483641 4.293410 3.467145 4.317673 11 12 13 14 15 11 H 0.000000 12 C 2.180233 0.000000 13 H 2.894654 1.107091 0.000000 14 H 2.284510 1.107859 1.762230 0.000000 15 O 4.795596 4.306043 4.643014 5.320726 0.000000 16 O 5.320410 3.867120 4.024180 4.795877 2.324066 17 C 5.585645 4.638017 4.976503 5.586038 1.449667 18 H 6.592418 5.611547 5.826669 6.592758 2.069614 19 H 5.631188 4.818506 5.361202 5.631704 2.083475 20 C 3.465804 2.530752 3.434841 2.984574 3.438685 21 C 2.984033 2.916272 3.864916 3.466452 2.942993 22 H 4.466984 3.467266 4.317660 3.766074 4.015939 23 H 3.765465 3.990538 4.947375 4.467687 3.201424 16 17 18 19 20 16 O 0.000000 17 C 1.449701 0.000000 18 H 2.069638 1.097521 0.000000 19 H 2.083463 1.098121 1.864195 0.000000 20 C 2.943184 3.275077 4.353389 2.911886 0.000000 21 C 3.438396 3.274806 4.353129 2.911645 1.360456 22 H 3.201770 3.494751 4.490298 2.881691 1.084817 23 H 4.015574 3.494339 4.489891 2.881309 2.148622 21 22 23 21 C 0.000000 22 H 2.148606 0.000000 23 H 1.084807 2.528361 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9705102 1.0958053 1.0059688 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8683106166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000055 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) = -0.337219280242E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.55D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.83D-07 Max=9.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.41D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041695309 -0.012341265 -0.038683142 2 6 0.041688903 0.012336577 -0.038687028 3 6 -0.040433220 0.020820503 0.034857602 4 1 0.003312966 -0.002755637 -0.002434788 5 6 -0.040424533 -0.020806507 0.034859534 6 1 0.003307402 0.002754522 -0.002429416 7 1 0.000301439 0.000422276 -0.000041012 8 1 0.000305328 -0.000422796 -0.000043776 9 6 -0.001216180 -0.000090077 0.000057587 10 1 -0.001209401 0.000196920 -0.000170548 11 1 0.000758516 -0.000427267 0.001149227 12 6 -0.001226614 0.000086714 0.000059187 13 1 -0.001211548 -0.000197376 -0.000170985 14 1 0.000756623 0.000426783 0.001150215 15 8 -0.001317668 0.002103576 -0.002596827 16 8 -0.001309663 -0.002106039 -0.002598087 17 6 -0.003839147 -0.000000388 -0.001474567 18 1 -0.000324656 -0.000000321 -0.000225307 19 1 -0.000062642 -0.000000018 -0.000063406 20 6 0.003714803 -0.008411474 0.007619443 21 6 0.003716287 0.008413006 0.007609816 22 1 -0.003491712 0.000889240 0.001128537 23 1 -0.003490591 -0.000890954 0.001127743 ------------------------------------------------------------------- Cartesian Forces: Max 0.041695309 RMS 0.014119501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011435 at pt 45 Maximum DWI gradient std dev = 0.003376957 at pt 47 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28914 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952330 1.334451 0.209988 2 6 0 -0.951542 -1.334347 0.210182 3 6 0 0.507721 0.743677 -0.893022 4 1 0 0.342174 1.360908 -1.768840 5 6 0 0.507690 -0.744010 -0.892628 6 1 0 0.342598 -1.361442 -1.768453 7 1 0 -0.869613 -2.423693 0.187476 8 1 0 -0.870578 2.423766 0.186789 9 6 0 -2.122618 -0.772067 -0.577662 10 1 0 -2.079982 -1.153819 -1.616136 11 1 0 -3.080479 -1.144335 -0.165678 12 6 0 -2.122806 0.771436 -0.578100 13 1 0 -2.079690 1.152605 -1.616779 14 1 0 -3.080999 1.143716 -0.166893 15 8 0 1.710728 -1.161443 -0.251502 16 8 0 1.710509 1.161566 -0.251961 17 6 0 2.360222 0.000215 0.321199 18 1 0 3.405601 0.000248 -0.013441 19 1 0 2.199228 0.000447 1.407540 20 6 0 -0.630140 0.678050 1.466884 21 6 0 -0.629803 -0.677509 1.467051 22 1 0 -0.249443 1.268210 2.293053 23 1 0 -0.248881 -1.267308 2.293361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.668799 0.000000 3 C 1.922861 2.768518 0.000000 4 H 2.364784 3.585336 1.084176 0.000000 5 C 2.769011 1.921990 1.487687 2.286006 0.000000 6 H 3.585932 2.364430 2.285863 2.722350 1.084226 7 H 3.759122 1.092658 3.618944 4.429312 2.425886 8 H 1.092625 3.759058 2.426602 2.534742 3.619333 9 C 2.535229 1.519301 3.052150 3.470402 2.649247 10 H 3.286003 2.154392 3.289315 3.494855 2.717986 11 H 3.288545 2.170195 4.119320 4.534416 3.682889 12 C 1.519238 2.535265 2.649457 2.800263 3.052050 13 H 2.154318 3.285640 2.717672 2.435557 3.288780 14 H 2.170173 3.289007 3.683233 3.785700 4.119331 15 O 3.678905 2.707533 2.342703 3.246153 1.425691 16 O 2.708135 3.678270 1.425583 2.052559 2.342743 17 C 3.572891 3.572277 2.336413 3.208156 2.336477 18 H 4.563067 4.562439 3.118342 3.783835 3.118458 19 H 3.625743 3.625285 2.950622 3.922868 2.950643 20 C 1.454117 2.394231 2.620723 3.446969 2.980639 21 C 2.394205 1.454191 2.980550 3.945995 2.620381 22 H 2.199454 3.406553 3.316550 4.105798 3.843286 23 H 3.406529 2.199514 3.843117 4.874254 3.316138 6 7 8 9 10 6 H 0.000000 7 H 2.534460 0.000000 8 H 4.429737 4.847460 0.000000 9 C 2.800471 2.209825 3.516439 0.000000 10 H 2.436227 2.516066 4.184771 1.107240 0.000000 11 H 3.785958 2.578644 4.211798 1.107164 1.762077 12 C 3.470494 3.516454 2.209825 1.543503 2.187684 13 H 3.494412 4.184439 2.516080 2.187686 2.306424 14 H 4.534515 4.212150 2.578678 2.181157 2.894997 15 O 2.052540 2.905880 4.439478 3.866852 4.028867 16 O 3.245996 4.438943 2.906486 4.305564 4.646482 17 C 3.208046 4.040426 4.041006 4.636834 4.980007 18 H 3.783683 4.918670 4.919272 5.610350 5.830276 19 H 3.922849 4.096681 4.097123 4.818315 5.365313 20 C 3.946283 3.363784 2.178068 2.917276 3.868178 21 C 3.447000 2.178068 3.363771 2.533434 3.440339 22 H 4.874568 4.295139 2.481425 3.989051 4.949632 23 H 4.105733 2.481388 4.295135 3.463947 4.318562 11 12 13 14 15 11 H 0.000000 12 C 2.181148 0.000000 13 H 2.895377 1.107251 0.000000 14 H 2.288051 1.107166 1.762063 0.000000 15 O 4.792007 4.305656 4.646081 5.318042 0.000000 16 O 5.317724 3.866894 4.028450 4.792296 2.323009 17 C 5.581064 4.636924 4.979616 5.581462 1.448889 18 H 6.588056 5.610424 5.829840 6.588402 2.068524 19 H 5.626797 4.818420 5.364989 5.627317 2.083516 20 C 3.462731 2.533521 3.440258 2.982077 3.437477 21 C 2.981534 2.917386 3.868009 3.463379 2.943757 22 H 4.458756 3.464072 4.318559 3.752938 4.027437 23 H 3.752325 3.989155 4.949448 4.459460 3.213659 16 17 18 19 20 16 O 0.000000 17 C 1.448922 0.000000 18 H 2.068547 1.097634 0.000000 19 H 2.083504 1.098206 1.864007 0.000000 20 C 2.943952 3.273273 4.351779 2.909981 0.000000 21 C 3.437188 3.273001 4.351517 2.909739 1.355560 22 H 3.214013 3.508044 4.504107 2.896091 1.084332 23 H 4.027072 3.507629 4.503696 2.895707 2.147753 21 22 23 21 C 0.000000 22 H 2.147738 0.000000 23 H 1.084321 2.535519 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9746032 1.0991954 1.0085758 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0767855875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000063 0.000000 -0.000024 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429508871003E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.06D-08 Max=8.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.43D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.54D-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 0.044693652 -0.013484642 -0.039619474 2 6 0.044676089 0.013476293 -0.039615717 3 6 -0.042372371 0.019989529 0.036730705 4 1 0.003039203 -0.002962068 -0.002023766 5 6 -0.042354336 -0.019970578 0.036725910 6 1 0.003033466 0.002960648 -0.002018766 7 1 0.000493256 0.000529398 -0.000205011 8 1 0.000497428 -0.000530015 -0.000207902 9 6 -0.000531011 -0.000002601 -0.000098667 10 1 -0.001397962 0.000194116 -0.000168893 11 1 0.000984948 -0.000506567 0.001415998 12 6 -0.000542163 -0.000000831 -0.000097161 13 1 -0.001400282 -0.000194775 -0.000169532 14 1 0.000982935 0.000506268 0.001417136 15 8 -0.002151394 0.002319212 -0.002717953 16 8 -0.002142469 -0.002321470 -0.002718729 17 6 -0.004489193 -0.000000102 -0.001633669 18 1 -0.000380238 -0.000000318 -0.000255141 19 1 -0.000081114 -0.000000061 -0.000070142 20 6 0.003526129 -0.006711734 0.006551559 21 6 0.003528759 0.006712223 0.006541656 22 1 -0.003807340 0.000968182 0.001119216 23 1 -0.003805993 -0.000970108 0.001118342 ------------------------------------------------------------------- Cartesian Forces: Max 0.044693652 RMS 0.014709726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008365 at pt 45 Maximum DWI gradient std dev = 0.002544760 at pt 47 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54696 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938193 1.330153 0.197705 2 6 0 -0.937413 -1.330052 0.197902 3 6 0 0.494467 0.749655 -0.881464 4 1 0 0.352623 1.349997 -1.775799 5 6 0 0.494442 -0.749981 -0.881073 6 1 0 0.353026 -1.350536 -1.775394 7 1 0 -0.867420 -2.421637 0.186401 8 1 0 -0.868369 2.421707 0.185702 9 6 0 -2.122657 -0.772054 -0.577712 10 1 0 -2.085426 -1.153142 -1.616744 11 1 0 -3.076466 -1.146320 -0.159988 12 6 0 -2.122849 0.771421 -0.578149 13 1 0 -2.085143 1.151925 -1.617390 14 1 0 -3.076994 1.145699 -0.161199 15 8 0 1.710126 -1.160885 -0.252138 16 8 0 1.709909 1.161007 -0.252598 17 6 0 2.358742 0.000215 0.320674 18 1 0 3.404102 0.000247 -0.014429 19 1 0 2.198891 0.000447 1.407272 20 6 0 -0.629091 0.676182 1.468724 21 6 0 -0.628754 -0.675642 1.468889 22 1 0 -0.263879 1.271928 2.297181 23 1 0 -0.263313 -1.271034 2.297486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.660205 0.000000 3 C 1.885231 2.745995 0.000000 4 H 2.358244 3.569642 1.086446 0.000000 5 C 2.746482 1.884377 1.499636 2.287041 0.000000 6 H 3.570218 2.357869 2.286901 2.700533 1.086496 7 H 3.752474 1.093887 3.612778 4.423116 2.405951 8 H 1.093851 3.752414 2.406642 2.546934 3.613153 9 C 2.534463 1.522414 3.042565 3.473546 2.634716 10 H 3.282548 2.154570 3.288939 3.497868 2.712834 11 H 3.291364 2.176556 4.106923 4.538843 3.664483 12 C 1.522347 2.534503 2.634922 2.810173 3.042473 13 H 2.154491 3.282191 2.712526 2.450924 3.288415 14 H 2.176535 3.291824 3.664828 3.796174 4.106943 15 O 3.663498 2.690839 2.350327 3.235565 1.429086 16 O 2.691435 3.662872 1.428979 2.048922 2.350365 17 C 3.557195 3.556588 2.341435 3.200254 2.341496 18 H 4.546336 4.545715 3.127193 3.773032 3.127304 19 H 3.615586 3.615135 2.950371 3.919430 2.950392 20 C 1.462433 2.394792 2.605987 3.456113 2.969481 21 C 2.394759 1.462508 2.969386 3.948963 2.605651 22 H 2.205876 3.410414 3.309327 4.120114 3.842456 23 H 3.410383 2.205935 3.842283 4.882707 3.308916 6 7 8 9 10 6 H 0.000000 7 H 2.546641 0.000000 8 H 4.423519 4.843345 0.000000 9 C 2.810354 2.209211 3.515132 0.000000 10 H 2.451567 2.518720 4.184446 1.107340 0.000000 11 H 3.796400 2.574161 4.210227 1.106490 1.761916 12 C 3.473622 3.515147 2.209215 1.543476 2.187241 13 H 3.497419 4.184119 2.518735 2.187243 2.305067 14 H 4.538926 4.210573 2.574210 2.182205 2.895944 15 O 2.048901 2.902681 4.435686 3.866189 4.033413 16 O 3.235411 4.435164 2.903272 4.304763 4.649811 17 C 3.200145 4.036275 4.036841 4.635347 4.983417 18 H 3.772887 4.914443 4.915031 5.608815 5.833749 19 H 3.919405 4.093810 4.094243 4.817956 5.369433 20 C 3.949233 3.361196 2.179509 2.918224 3.871363 21 C 3.456116 2.179504 3.361183 2.535669 3.445436 22 H 4.883007 4.296753 2.479061 3.987221 4.951546 23 H 4.120017 2.479015 4.296750 3.460189 4.319166 11 12 13 14 15 11 H 0.000000 12 C 2.182195 0.000000 13 H 2.896320 1.107350 0.000000 14 H 2.292020 1.106492 1.761902 0.000000 15 O 4.787502 4.304856 4.649416 5.314613 0.000000 16 O 5.314294 3.866237 4.033008 4.787799 2.321892 17 C 5.575578 4.635439 4.983035 5.575980 1.448092 18 H 6.582824 5.608892 5.833322 6.583176 2.067435 19 H 5.621456 4.818064 5.369118 5.621980 2.083561 20 C 3.458882 2.535759 3.445362 2.978141 3.436295 21 C 2.977595 2.918335 3.871199 3.459530 2.944105 22 H 4.449298 3.460318 4.319175 3.738072 4.039097 23 H 3.737455 3.987327 4.951368 4.450004 3.226016 16 17 18 19 20 16 O 0.000000 17 C 1.448124 0.000000 18 H 2.067457 1.097757 0.000000 19 H 2.083548 1.098293 1.863805 0.000000 20 C 2.944304 3.271406 4.350090 2.908243 0.000000 21 C 3.436006 3.271133 4.349825 2.908000 1.351824 22 H 3.226378 3.521644 4.518274 2.910986 1.083805 23 H 4.038732 3.521226 4.517857 2.910599 2.147624 21 22 23 21 C 0.000000 22 H 2.147611 0.000000 23 H 1.083796 2.542962 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791200 1.1028399 1.0113432 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3174698498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000096 0.000000 0.000019 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.524044100456E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.93D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046285675 -0.014148064 -0.039370431 2 6 0.046254894 0.014135130 -0.039357227 3 6 -0.042898128 0.018561377 0.037474423 4 1 0.002621936 -0.003051438 -0.001549813 5 6 -0.042869716 -0.018537047 0.037461595 6 1 0.002616324 0.003049872 -0.001545555 7 1 0.000693544 0.000617311 -0.000375523 8 1 0.000697916 -0.000618097 -0.000378491 9 6 0.000299729 0.000079865 -0.000230060 10 1 -0.001550911 0.000172619 -0.000151366 11 1 0.001203511 -0.000563982 0.001663142 12 6 0.000288494 -0.000083309 -0.000228658 13 1 -0.001553504 -0.000173450 -0.000152190 14 1 0.001201539 0.000563919 0.001664563 15 8 -0.003068172 0.002472468 -0.002753258 16 8 -0.003058853 -0.002474335 -0.002753407 17 6 -0.005061294 0.000000210 -0.001747649 18 1 -0.000430754 -0.000000285 -0.000280037 19 1 -0.000101525 -0.000000116 -0.000075588 20 6 0.003238316 -0.005167740 0.005289946 21 6 0.003241724 0.005167159 0.005280502 22 1 -0.004026165 0.001012359 0.001057981 23 1 -0.004024581 -0.001014429 0.001057101 ------------------------------------------------------------------- Cartesian Forces: Max 0.046285675 RMS 0.014866696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006539 at pt 45 Maximum DWI gradient std dev = 0.002018342 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.80479 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923729 1.325712 0.185626 2 6 0 -0.922961 -1.325616 0.185828 3 6 0 0.481212 0.755144 -0.869809 4 1 0 0.361401 1.338888 -1.780963 5 6 0 0.481198 -0.755462 -0.869423 6 1 0 0.361784 -1.339433 -1.780543 7 1 0 -0.864492 -2.419290 0.184710 8 1 0 -0.865425 2.419357 0.184000 9 6 0 -2.122424 -0.772017 -0.577797 10 1 0 -2.091376 -1.152573 -1.617266 11 1 0 -3.071673 -1.148478 -0.153422 12 6 0 -2.122619 0.771383 -0.578234 13 1 0 -2.091104 1.151353 -1.617915 14 1 0 -3.072207 1.147858 -0.154627 15 8 0 1.709304 -1.160297 -0.252776 16 8 0 1.709089 1.160419 -0.253236 17 6 0 2.357093 0.000215 0.320120 18 1 0 3.402423 0.000246 -0.015504 19 1 0 2.198474 0.000446 1.406987 20 6 0 -0.628140 0.674758 1.470165 21 6 0 -0.627802 -0.674218 1.470326 22 1 0 -0.278999 1.275764 2.301022 23 1 0 -0.278426 -1.274876 2.301324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.651328 0.000000 3 C 1.847525 2.723166 0.000000 4 H 2.349299 3.552103 1.088721 0.000000 5 C 2.723644 1.846698 1.510607 2.287260 0.000000 6 H 3.552655 2.348910 2.287127 2.678321 1.088770 7 H 3.745471 1.095237 3.605546 4.414815 2.385456 8 H 1.095200 3.745416 2.386116 2.556091 3.605909 9 C 2.533802 1.525879 3.032559 3.474611 2.619956 10 H 3.279591 2.155525 3.288813 3.500042 2.708340 11 H 3.293969 2.182529 4.093895 4.541132 3.645547 12 C 1.525811 2.533846 2.620156 2.817619 3.032476 13 H 2.155441 3.279241 2.708035 2.465063 3.288300 14 H 2.182512 3.294426 3.645888 3.804094 4.093928 15 O 3.647643 2.673672 2.357510 3.224612 1.432616 16 O 2.674257 3.647030 1.432512 2.045010 2.357542 17 C 3.541020 3.540426 2.346226 3.192081 2.346283 18 H 4.529117 4.528509 3.135790 3.762528 3.135894 19 H 3.605025 3.604584 2.949976 3.915263 2.949996 20 C 1.470086 2.395399 2.590869 3.462671 2.958012 21 C 2.395359 1.470161 2.957908 3.949937 2.590542 22 H 2.212030 3.414075 3.301990 4.132397 3.841289 23 H 3.414038 2.212086 3.841109 4.889398 3.301584 6 7 8 9 10 6 H 0.000000 7 H 2.555791 0.000000 8 H 4.415198 4.838648 0.000000 9 C 2.817774 2.208465 3.513581 0.000000 10 H 2.465679 2.521296 4.184042 1.107376 0.000000 11 H 3.804289 2.569230 4.208424 1.105844 1.761771 12 C 3.474673 3.513597 2.208474 1.543400 2.186818 13 H 3.499589 4.183721 2.521314 2.186819 2.303926 14 H 4.541202 4.208765 2.569293 2.183365 2.897124 15 O 2.044987 2.898428 4.431019 3.865041 4.038201 16 O 3.224462 4.430512 2.899004 4.303503 4.653391 17 C 3.191974 4.031248 4.031799 4.633430 4.987110 18 H 3.762391 4.909258 4.909830 5.606826 5.837505 19 H 3.915233 4.090336 4.090759 4.817285 5.373861 20 C 3.950192 3.358779 2.180401 2.918937 3.874588 21 C 3.462650 2.180392 3.358766 2.537375 3.450232 22 H 4.889686 4.298256 2.476588 3.984875 4.953233 23 H 4.132273 2.476533 4.298255 3.455798 4.319387 11 12 13 14 15 11 H 0.000000 12 C 2.183354 0.000000 13 H 2.897495 1.107387 0.000000 14 H 2.296337 1.105845 1.761757 0.000000 15 O 4.782024 4.303597 4.653002 5.310373 0.000000 16 O 5.310052 3.865095 4.037808 4.782329 2.320716 17 C 5.569133 4.633526 4.986738 5.569539 1.447283 18 H 6.576664 5.606907 5.837089 6.577021 2.066352 19 H 5.615100 4.817395 5.373555 5.615628 2.083608 20 C 3.454139 2.537467 3.450165 2.972748 3.435055 21 C 2.972202 2.919048 3.874428 3.454786 2.944048 22 H 4.438499 3.455930 4.319407 3.721369 4.050880 23 H 3.720750 3.984982 4.953062 4.439206 3.238460 16 17 18 19 20 16 O 0.000000 17 C 1.447314 0.000000 18 H 2.066373 1.097888 0.000000 19 H 2.083596 1.098381 1.863591 0.000000 20 C 2.944251 3.269439 4.348289 2.906620 0.000000 21 C 3.434766 3.269164 4.348023 2.906376 1.348976 22 H 3.238832 3.535531 4.532781 2.926364 1.083251 23 H 4.050513 3.535108 4.532359 2.925973 2.148070 21 22 23 21 C 0.000000 22 H 2.148057 0.000000 23 H 1.083242 2.550640 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840470 1.1067434 1.0142787 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5907240289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000129 0.000000 0.000059 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) = -0.618396630869E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.81D-09 Max=5.58D-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 0.046621648 -0.014338299 -0.038197163 2 6 0.046576195 0.014319984 -0.038173193 3 6 -0.042222478 0.016793359 0.037246052 4 1 0.002131951 -0.003042770 -0.001081982 5 6 -0.042183188 -0.016763456 0.037224274 6 1 0.002126780 0.003041278 -0.001078757 7 1 0.000886563 0.000677970 -0.000535079 8 1 0.000891102 -0.000679007 -0.000538113 9 6 0.001208919 0.000150316 -0.000318769 10 1 -0.001664934 0.000135847 -0.000119399 11 1 0.001404710 -0.000597410 0.001880994 12 6 0.001198305 -0.000153749 -0.000317505 13 1 -0.001667877 -0.000136815 -0.000120380 14 1 0.001402953 0.000597627 0.001882825 15 8 -0.004015206 0.002566633 -0.002720420 16 8 -0.004006038 -0.002567882 -0.002719818 17 6 -0.005554176 0.000000554 -0.001820916 18 1 -0.000476126 -0.000000221 -0.000300725 19 1 -0.000123658 -0.000000182 -0.000079945 20 6 0.002893460 -0.003891714 0.003988432 21 6 0.002897157 0.003890073 0.003980193 22 1 -0.004163935 0.001026835 0.000960094 23 1 -0.004162125 -0.001028972 0.000959300 ------------------------------------------------------------------- Cartesian Forces: Max 0.046621648 RMS 0.014662109 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= -0.0010673474 Current lowest Hessian eigenvalue = 0.0005781519 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005585 at pt 67 Maximum DWI gradient std dev = 0.001686448 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06262 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908989 1.321175 0.173752 2 6 0 -0.908237 -1.321085 0.173964 3 6 0 0.468018 0.760172 -0.858086 4 1 0 0.368492 1.327668 -1.784521 5 6 0 0.468018 -0.760480 -0.857709 6 1 0 0.368857 -1.328218 -1.784090 7 1 0 -0.860795 -2.416707 0.182415 8 1 0 -0.861710 2.416770 0.181693 9 6 0 -2.121890 -0.771959 -0.577904 10 1 0 -2.097829 -1.152154 -1.617660 11 1 0 -3.066050 -1.150772 -0.145933 12 6 0 -2.122088 0.771324 -0.578341 13 1 0 -2.097568 1.150930 -1.618313 14 1 0 -3.066591 1.150153 -0.147130 15 8 0 1.708237 -1.159680 -0.253415 16 8 0 1.708024 1.159801 -0.253874 17 6 0 2.355260 0.000216 0.319534 18 1 0 3.400542 0.000246 -0.016676 19 1 0 2.197961 0.000445 1.406680 20 6 0 -0.627283 0.673667 1.471229 21 6 0 -0.626943 -0.673128 1.471389 22 1 0 -0.294872 1.279702 2.304543 23 1 0 -0.294292 -1.278823 2.304842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.642260 0.000000 3 C 1.809851 2.700155 0.000000 4 H 2.338126 3.532930 1.090980 0.000000 5 C 2.700620 1.809062 1.520653 2.286755 0.000000 6 H 3.533457 2.337733 2.286633 2.655886 1.091027 7 H 3.738203 1.096681 3.597353 4.404581 2.364464 8 H 1.096644 3.738152 2.365086 2.562331 3.597701 9 C 2.533244 1.529640 3.022176 3.473667 2.605004 10 H 3.277171 2.157217 3.288999 3.501443 2.704534 11 H 3.296306 2.188035 4.080258 4.541334 3.626099 12 C 1.529571 2.533293 2.605193 2.822654 3.022105 13 H 2.157128 3.276831 2.704232 2.477966 3.288501 14 H 2.188026 3.296757 3.626431 3.809508 4.080306 15 O 3.631388 2.656057 2.364234 3.213425 1.436202 16 O 2.656625 3.630794 1.436102 2.040932 2.364257 17 C 3.524416 3.523839 2.350746 3.183775 2.350796 18 H 4.511449 4.510858 3.144067 3.752419 3.144159 19 H 3.594102 3.593675 2.949416 3.910529 2.949435 20 C 1.477184 2.396012 2.575438 3.466871 2.946255 21 C 2.395966 1.477256 2.946140 3.949053 2.575125 22 H 2.217911 3.417554 3.294561 4.142800 3.839816 23 H 3.417512 2.217962 3.839627 4.894483 3.294165 6 7 8 9 10 6 H 0.000000 7 H 2.562029 0.000000 8 H 4.404944 4.833477 0.000000 9 C 2.822787 2.207633 3.511842 0.000000 10 H 2.478556 2.523810 4.183644 1.107348 0.000000 11 H 3.809677 2.563895 4.206400 1.105232 1.761657 12 C 3.473718 3.511859 2.207644 1.543284 2.186445 13 H 3.500987 4.183331 2.523830 2.186445 2.303084 14 H 4.541394 4.206736 2.563970 2.184614 2.898547 15 O 2.040909 2.893093 4.425487 3.863352 4.043187 16 O 3.213280 4.424996 2.893652 4.301736 4.657206 17 C 3.183672 4.025336 4.025871 4.631039 4.991060 18 H 3.752290 4.903090 4.903645 5.604331 5.841512 19 H 3.910496 4.086250 4.086662 4.816253 5.378562 20 C 3.949297 3.356484 2.180886 2.919355 3.877805 21 C 3.466829 2.180874 3.356471 2.538550 3.454735 22 H 4.894763 4.299668 2.474009 3.981935 4.954620 23 H 4.142653 2.473945 4.299666 3.450689 4.319122 11 12 13 14 15 11 H 0.000000 12 C 2.184604 0.000000 13 H 2.898912 1.107359 0.000000 14 H 2.300925 1.105233 1.761642 0.000000 15 O 4.775505 4.301830 4.656825 5.305242 0.000000 16 O 5.304920 3.863411 4.042809 4.775817 2.319481 17 C 5.561658 4.631137 4.990699 5.562068 1.446467 18 H 6.569502 5.604415 5.841107 6.569863 2.065277 19 H 5.607648 4.816366 5.378268 5.608177 2.083658 20 C 3.448388 2.538644 3.454677 2.965864 3.433688 21 C 2.965319 2.919467 3.877651 3.449034 2.943594 22 H 4.426225 3.450824 4.319155 3.702689 4.062779 23 H 3.702073 3.982045 4.954458 4.426933 3.250999 16 17 18 19 20 16 O 0.000000 17 C 1.446496 0.000000 18 H 2.065296 1.098021 0.000000 19 H 2.083646 1.098466 1.863369 0.000000 20 C 2.943801 3.267339 4.346347 2.905064 0.000000 21 C 3.433399 3.267062 4.346079 2.904818 1.346795 22 H 3.251379 3.549725 4.547653 2.942256 1.082676 23 H 4.062411 3.549297 4.547225 2.941861 2.148956 21 22 23 21 C 0.000000 22 H 2.148944 0.000000 23 H 1.082667 2.558525 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893572 1.1109119 1.0173900 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8965830593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000163 0.000000 0.000096 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710468366802E-01 A.U. after 13 cycles NFock= 12 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 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=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.73D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.63D-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 0.045767223 -0.014052588 -0.036216686 2 6 0.045706381 0.014028316 -0.036181219 3 6 -0.040452892 0.014814233 0.036107286 4 1 0.001622045 -0.002953912 -0.000662531 5 6 -0.040402831 -0.014778855 0.036076109 6 1 0.001617596 0.002952731 -0.000660528 7 1 0.001059963 0.000705929 -0.000671262 8 1 0.001064660 -0.000707287 -0.000674374 9 6 0.002143767 0.000204875 -0.000354397 10 1 -0.001737403 0.000087411 -0.000074739 11 1 0.001580568 -0.000605904 0.002061601 12 6 0.002134528 -0.000208314 -0.000353329 13 1 -0.001740746 -0.000088477 -0.000075834 14 1 0.001579219 0.000606441 0.002063963 15 8 -0.004943930 0.002601079 -0.002630315 16 8 -0.004935448 -0.002601444 -0.002628812 17 6 -0.005965211 0.000000951 -0.001856634 18 1 -0.000515955 -0.000000128 -0.000317418 19 1 -0.000147239 -0.000000253 -0.000083325 20 6 0.002508923 -0.002883287 0.002732366 21 6 0.002512358 0.002880607 0.002726077 22 1 -0.004228792 0.001015241 0.000837298 23 1 -0.004226785 -0.001017366 0.000836704 ------------------------------------------------------------------- Cartesian Forces: Max 0.045767223 RMS 0.014125258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005273 at pt 29 Maximum DWI gradient std dev = 0.001487725 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.32045 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894012 1.316592 0.162091 2 6 0 -0.893283 -1.316512 0.162316 3 6 0 0.454947 0.764760 -0.846327 4 1 0 0.373930 1.316371 -1.786687 5 6 0 0.454966 -0.765055 -0.845962 6 1 0 0.374279 -1.316924 -1.786250 7 1 0 -0.856286 -2.413950 0.179529 8 1 0 -0.857182 2.414007 0.178795 9 6 0 -2.121018 -0.771883 -0.578018 10 1 0 -2.104796 -1.151926 -1.617879 11 1 0 -3.059528 -1.153162 -0.137446 12 6 0 -2.121219 0.771247 -0.578454 13 1 0 -2.104549 1.150697 -1.618537 14 1 0 -3.060073 1.152546 -0.138633 15 8 0 1.706892 -1.159032 -0.254055 16 8 0 1.706681 1.159153 -0.254514 17 6 0 2.353216 0.000216 0.318915 18 1 0 3.398424 0.000245 -0.017963 19 1 0 2.197326 0.000444 1.406347 20 6 0 -0.626519 0.672824 1.471939 21 6 0 -0.626178 -0.672286 1.472097 22 1 0 -0.311630 1.283744 2.307722 23 1 0 -0.311041 -1.282873 2.308019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.633104 0.000000 3 C 1.772320 2.677084 0.000000 4 H 2.324954 3.512338 1.093213 0.000000 5 C 2.677530 1.771583 1.529814 2.285577 0.000000 6 H 3.512834 2.324570 2.285469 2.633295 1.093257 7 H 3.730774 1.098197 3.588302 4.392577 2.343047 8 H 1.098160 3.730730 2.343625 2.565846 3.588634 9 C 2.532792 1.533639 3.011455 3.470800 2.589891 10 H 3.275343 2.159618 3.289568 3.502152 2.701463 11 H 3.298313 2.192979 4.066014 4.539518 3.606146 12 C 1.533573 2.532845 2.590064 2.825377 3.011397 13 H 2.159527 3.275015 2.701162 2.489695 3.289087 14 H 2.192981 3.298756 3.606463 3.812519 4.066080 15 O 3.614774 2.638006 2.370470 3.202088 1.439754 16 O 2.638551 3.614205 1.439662 2.036786 2.370481 17 C 3.507410 3.506858 2.354939 3.175436 2.354980 18 H 4.493350 4.492783 3.151940 3.742745 3.152018 19 H 3.582846 3.582436 2.948661 3.905368 2.948678 20 C 1.483810 2.396609 2.559762 3.468962 2.934242 21 C 2.396557 1.483879 2.934113 3.946473 2.559468 22 H 2.223507 3.420879 3.287098 4.151535 3.838094 23 H 3.420831 2.223551 3.837895 4.898150 3.286716 6 7 8 9 10 6 H 0.000000 7 H 2.565550 0.000000 8 H 4.392920 4.827957 0.000000 9 C 2.825492 2.206765 3.509978 0.000000 10 H 2.490258 2.526294 4.183355 1.107252 0.000000 11 H 3.812664 2.558191 4.204168 1.104662 1.761590 12 C 3.470841 3.509997 2.206779 1.543130 2.186154 13 H 3.501695 4.183051 2.526317 2.186153 2.302623 14 H 4.539570 4.204497 2.558275 2.185935 2.900227 15 O 2.036765 2.886641 4.419099 3.861054 4.048337 16 O 3.201948 4.418627 2.887180 4.299400 4.661245 17 C 3.175337 4.018523 4.019039 4.628109 4.995244 18 H 3.742623 4.895907 4.896442 5.601258 5.845739 19 H 3.905334 4.081535 4.081934 4.814799 5.383507 20 C 3.946707 3.354295 2.181087 2.919424 3.880979 21 C 3.468905 2.181072 3.354280 2.539181 3.458947 22 H 4.898424 4.301023 2.471326 3.978315 4.955631 23 H 4.151370 2.471255 4.301021 3.444756 4.318262 11 12 13 14 15 11 H 0.000000 12 C 2.185924 0.000000 13 H 2.900583 1.107263 0.000000 14 H 2.305708 1.104662 1.761575 0.000000 15 O 4.767850 4.299494 4.660874 5.299120 0.000000 16 O 5.298798 3.861117 4.047976 4.768167 2.318185 17 C 5.553048 4.628210 4.994897 5.553459 1.445643 18 H 6.561233 5.601344 5.845348 6.561596 2.064205 19 H 5.598984 4.814914 5.383227 5.599512 2.083709 20 C 3.441494 2.539277 3.458898 2.957408 3.432136 21 C 2.956867 2.919537 3.880833 3.442137 2.942743 22 H 4.412290 3.444892 4.318306 3.681821 4.074835 23 H 3.681210 3.978427 4.955480 4.412997 3.263681 16 17 18 19 20 16 O 0.000000 17 C 1.445670 0.000000 18 H 2.064224 1.098156 0.000000 19 H 2.083698 1.098549 1.863141 0.000000 20 C 2.942954 3.265071 4.344230 2.903532 0.000000 21 C 3.431848 3.264793 4.343961 2.903284 1.345110 22 H 3.264070 3.564295 4.562968 2.958748 1.082086 23 H 4.074466 3.563863 4.562534 2.958347 2.150188 21 22 23 21 C 0.000000 22 H 2.150177 0.000000 23 H 1.082079 2.566617 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950167 1.1153580 1.0206889 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2352275966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000198 0.000000 0.000130 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798265418542E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.88D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.22D-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 0.043726385 -0.013276905 -0.033461920 2 6 0.043650502 0.013246487 -0.033415045 3 6 -0.037625185 0.012679379 0.034054735 4 1 0.001131187 -0.002799240 -0.000316579 5 6 -0.037565345 -0.012639052 0.034014411 6 1 0.001127664 0.002798605 -0.000315885 7 1 0.001203365 0.000697283 -0.000774975 8 1 0.001208220 -0.000699009 -0.000778179 9 6 0.003059237 0.000240641 -0.000328820 10 1 -0.001765368 0.000030803 -0.000019068 11 1 0.001723211 -0.000588628 0.002197087 12 6 0.003052150 -0.000244130 -0.000328020 13 1 -0.001769133 -0.000031922 -0.000020225 14 1 0.001722471 0.000589515 0.002200086 15 8 -0.005806010 0.002571682 -0.002488775 16 8 -0.005798700 -0.002570866 -0.002486208 17 6 -0.006287586 0.000001423 -0.001855834 18 1 -0.000549326 -0.000000007 -0.000329737 19 1 -0.000172022 -0.000000329 -0.000085705 20 6 0.002087609 -0.002101181 0.001572331 21 6 0.002090204 0.002097472 0.001568718 22 1 -0.004222841 0.000979288 0.000698939 23 1 -0.004220689 -0.000981308 0.000698668 ------------------------------------------------------------------- Cartesian Forces: Max 0.043726385 RMS 0.013259856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005379 at pt 29 Maximum DWI gradient std dev = 0.001401739 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.57828 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878829 1.312025 0.150660 2 6 0 -0.878130 -1.311957 0.150905 3 6 0 0.442073 0.768910 -0.834572 4 1 0 0.377780 1.304972 -1.787693 5 6 0 0.442115 -0.769191 -0.834223 6 1 0 0.378116 -1.305525 -1.787256 7 1 0 -0.850897 -2.411093 0.176061 8 1 0 -0.851773 2.411141 0.175313 9 6 0 -2.119759 -0.771792 -0.578119 10 1 0 -2.112317 -1.151937 -1.617864 11 1 0 -3.051994 -1.155608 -0.127833 12 6 0 -2.119962 0.771155 -0.578555 13 1 0 -2.112087 1.150703 -1.618526 14 1 0 -3.052540 1.154996 -0.129005 15 8 0 1.705226 -1.158352 -0.254699 16 8 0 1.705017 1.158474 -0.255157 17 6 0 2.350916 0.000217 0.318255 18 1 0 3.396018 0.000246 -0.019390 19 1 0 2.196533 0.000442 1.405981 20 6 0 -0.625856 0.672167 1.472307 21 6 0 -0.625514 -0.671630 1.472464 22 1 0 -0.329492 1.287901 2.310551 23 1 0 -0.328894 -1.287038 2.310848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.623982 0.000000 3 C 1.735062 2.654074 0.000000 4 H 2.310050 3.490528 1.095416 0.000000 5 C 2.654495 1.734393 1.538101 2.283724 0.000000 6 H 3.490989 2.309689 2.283634 2.610497 1.095456 7 H 3.723310 1.099761 3.578488 4.378940 2.321292 8 H 1.099725 3.723271 2.321815 2.566867 3.578801 9 C 2.532454 1.537822 3.000420 3.466081 2.574644 10 H 3.274183 2.162721 3.290609 3.502259 2.699205 11 H 3.299911 2.197231 4.051142 4.535740 3.585680 12 C 1.537760 2.532511 2.574796 2.825896 3.000378 13 H 2.162630 3.273871 2.698904 2.500371 3.290147 14 H 2.197246 3.300343 3.585974 3.813245 4.051227 15 O 3.597835 2.619511 2.376162 3.190634 1.443172 16 O 2.620024 3.597299 1.443089 2.032655 2.376158 17 C 3.490012 3.489490 2.358724 3.167123 2.358752 18 H 4.474818 4.474284 3.159297 3.733493 3.159356 19 H 3.571265 3.570877 2.947668 3.899899 2.947682 20 C 1.490022 2.397184 2.543918 3.469197 2.922011 21 C 2.397127 1.490085 2.921868 3.942357 2.543649 22 H 2.228785 3.424082 3.279704 4.158862 3.836222 23 H 3.424028 2.228820 3.836011 4.900606 3.279343 6 7 8 9 10 6 H 0.000000 7 H 2.566587 0.000000 8 H 4.379260 4.822234 0.000000 9 C 2.825998 2.205925 3.508064 0.000000 10 H 2.500908 2.528798 4.183298 1.107083 0.000000 11 H 3.813373 2.552141 4.201734 1.104144 1.761590 12 C 3.466115 3.508087 2.205941 1.542947 2.185979 13 H 3.501805 4.183006 2.528825 2.185977 2.302640 14 H 4.535787 4.202058 2.552232 2.187304 2.902182 15 O 2.032636 2.879007 4.411851 3.858049 4.053627 16 O 3.190499 4.411400 2.879523 4.296410 4.665512 17 C 3.167029 4.010765 4.011259 4.624545 4.999645 18 H 3.733379 4.887642 4.888154 5.597501 5.850161 19 H 3.899866 4.076155 4.076540 4.812834 5.388673 20 C 3.942585 3.352221 2.181115 2.919078 3.884080 21 C 3.469131 2.181099 3.352203 2.539231 3.462860 22 H 4.900876 4.302379 2.468539 3.973891 4.956179 23 H 4.158685 2.468462 4.302376 3.437849 4.316668 11 12 13 14 15 11 H 0.000000 12 C 2.187293 0.000000 13 H 2.902527 1.107095 0.000000 14 H 2.310605 1.104143 1.761574 0.000000 15 O 4.758912 4.296503 4.665151 5.291854 0.000000 16 O 5.291534 3.858116 4.053284 4.759230 2.316826 17 C 5.543136 4.624647 4.999313 5.543545 1.444809 18 H 6.551688 5.597589 5.849787 6.552050 2.063128 19 H 5.588924 4.812952 5.388409 5.589449 2.083758 20 C 3.433272 2.539328 3.462821 2.947223 3.430349 21 C 2.946691 2.919192 3.883943 3.433908 2.941486 22 H 4.396416 3.437985 4.316725 3.658427 4.087143 23 H 3.657829 3.974007 4.956041 4.397120 3.276619 16 17 18 19 20 16 O 0.000000 17 C 1.444834 0.000000 18 H 2.063144 1.098291 0.000000 19 H 2.083748 1.098628 1.862914 0.000000 20 C 2.941699 3.262594 4.341901 2.901980 0.000000 21 C 3.430062 3.262317 4.341632 2.901732 1.343796 22 H 3.277016 3.579379 4.578876 2.976003 1.081486 23 H 4.086771 3.578942 4.578436 2.975595 2.151702 21 22 23 21 C 0.000000 22 H 2.151692 0.000000 23 H 1.081480 2.574939 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0009878 1.1201060 1.0241956 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6074280786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000234 0.000000 0.000164 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) = -0.879765527138E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.79D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040460733 -0.011988398 -0.029919857 2 6 0.040371764 0.011952268 -0.029862897 3 6 -0.033730059 0.010406112 0.031040840 4 1 0.000688124 -0.002588313 -0.000058647 5 6 -0.033662788 -0.010362001 0.030992707 6 1 0.000685623 0.002588406 -0.000059224 7 1 0.001307151 0.000648971 -0.000838820 8 1 0.001312150 -0.000651066 -0.000842123 9 6 0.003912475 0.000254254 -0.000232606 10 1 -0.001744735 -0.000030559 0.000046014 11 1 0.001823097 -0.000544232 0.002278099 12 6 0.003908293 -0.000257866 -0.000232153 13 1 -0.001748906 0.000029440 0.000044870 14 1 0.001823171 0.000545484 0.002281816 15 8 -0.006548012 0.002470218 -0.002297509 16 8 -0.006542274 -0.002467904 -0.002293685 17 6 -0.006507202 0.000002005 -0.001816408 18 1 -0.000574563 0.000000138 -0.000336554 19 1 -0.000197855 -0.000000405 -0.000086880 20 6 0.001622793 -0.001495859 0.000543750 21 6 0.001623955 0.001491126 0.000543468 22 1 -0.004142574 0.000918447 0.000552807 23 1 -0.004140358 -0.000920267 0.000552993 ------------------------------------------------------------------- Cartesian Forces: Max 0.040460733 RMS 0.012054968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005698 at pt 19 Maximum DWI gradient std dev = 0.001440185 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.83611 # 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 -0.863462 1.307555 0.139496 2 6 0 -0.862801 -1.307502 0.139765 3 6 0 0.429495 0.772604 -0.822878 4 1 0 0.380116 1.293384 -1.787786 5 6 0 0.429564 -0.772866 -0.822550 6 1 0 0.380443 -1.293935 -1.787353 7 1 0 -0.844510 -2.408228 0.172000 8 1 0 -0.845361 2.408265 0.171237 9 6 0 -2.118031 -0.771690 -0.578176 10 1 0 -2.120474 -1.152250 -1.617528 11 1 0 -3.043265 -1.158059 -0.116875 12 6 0 -2.118235 0.771052 -0.578612 13 1 0 -2.120265 1.151011 -1.618196 14 1 0 -3.043808 1.157454 -0.118027 15 8 0 1.703171 -1.157637 -0.255352 16 8 0 1.702963 1.157760 -0.255809 17 6 0 2.348288 0.000218 0.317544 18 1 0 3.393240 0.000247 -0.020997 19 1 0 2.195522 0.000440 1.405572 20 6 0 -0.625315 0.671649 1.472334 21 6 0 -0.624973 -0.671114 1.472491 22 1 0 -0.348818 1.292198 2.313031 23 1 0 -0.348210 -1.291343 2.313331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.615058 0.000000 3 C 1.698257 2.631264 0.000000 4 H 2.293709 3.467694 1.097587 0.000000 5 C 2.631654 1.697673 1.545469 2.281121 0.000000 6 H 3.468111 2.293387 2.281052 2.587319 1.097621 7 H 3.715974 1.101350 3.567991 4.363760 2.299305 8 H 1.101316 3.715942 2.299763 2.565643 3.568282 9 C 2.532244 1.542121 2.989083 3.459541 2.559290 10 H 3.273813 2.166547 3.292244 3.501865 2.697891 11 H 3.300987 2.200595 4.035586 4.530016 3.564673 12 C 1.542067 2.532305 2.559414 2.824304 2.989058 13 H 2.166458 3.273520 2.697591 2.510166 3.291806 14 H 2.200627 3.301403 3.564935 3.811801 4.035691 15 O 3.580598 2.600536 2.381211 3.179046 1.446318 16 O 2.601008 3.580104 1.446248 2.028613 2.381188 17 C 3.472200 3.471718 2.361971 3.158859 2.361985 18 H 4.455819 4.455327 3.165965 3.724602 3.166001 19 H 3.559337 3.558977 2.946367 3.894218 2.946377 20 C 1.495843 2.397745 2.528006 3.467827 2.909619 21 C 2.397683 1.495898 2.909458 3.936860 2.527769 22 H 2.233685 3.427200 3.272565 4.165099 3.834349 23 H 3.427143 2.233708 3.834124 4.902084 3.272231 6 7 8 9 10 6 H 0.000000 7 H 2.565389 0.000000 8 H 4.364052 4.816493 0.000000 9 C 2.824398 2.205193 3.506199 0.000000 10 H 2.510677 2.531398 4.183642 1.106835 0.000000 11 H 3.811920 2.545760 4.199102 1.103692 1.761685 12 C 3.459569 3.506225 2.205210 1.542742 2.185964 13 H 3.501416 4.183364 2.531430 2.185962 2.303261 14 H 4.530061 4.199419 2.545854 2.188698 2.904442 15 O 2.028598 2.870067 4.403709 3.854187 4.059041 16 O 3.178914 4.403284 2.870555 4.292633 4.670021 17 C 3.158771 4.001968 4.002436 4.620191 5.004250 18 H 3.724495 4.878168 4.878652 5.592893 5.854759 19 H 3.894186 4.070034 4.070402 4.810217 5.394038 20 C 3.937084 3.350307 2.181080 2.918223 3.887075 21 C 3.467759 2.181064 3.350286 2.538617 3.466444 22 H 4.902352 4.303821 2.465653 3.968479 4.956146 23 H 4.164918 2.465571 4.303815 3.429740 4.314153 11 12 13 14 15 11 H 0.000000 12 C 2.188686 0.000000 13 H 2.904771 1.106846 0.000000 14 H 2.315513 1.103690 1.761669 0.000000 15 O 4.748455 4.292724 4.669675 5.283211 0.000000 16 O 5.282897 3.854258 4.058721 4.748771 2.315398 17 C 5.531651 4.620293 5.003937 5.532054 1.443958 18 H 6.540601 5.592981 5.854404 6.540958 2.062026 19 H 5.577172 4.810336 5.393793 5.577690 2.083800 20 C 3.423434 2.538714 3.466416 2.935024 3.428270 21 C 2.934507 2.918338 3.886951 3.424059 2.939797 22 H 4.378155 3.429873 4.314221 3.631966 4.099872 23 H 3.631389 3.968601 4.956024 4.378854 3.290011 16 17 18 19 20 16 O 0.000000 17 C 1.443982 0.000000 18 H 2.062040 1.098424 0.000000 19 H 2.083792 1.098700 1.862693 0.000000 20 C 2.940010 3.259858 4.339309 2.900362 0.000000 21 C 3.427987 3.259582 4.339040 2.900114 1.342764 22 H 3.290414 3.595214 4.595631 2.994293 1.080880 23 H 4.099499 3.594773 4.595186 2.993877 2.153462 21 22 23 21 C 0.000000 22 H 2.153454 0.000000 23 H 1.080875 2.583540 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072272 1.1252005 1.0279444 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0150182101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000273 0.000000 0.000197 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) = -0.952850757235E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.97D-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 0.035911049 -0.010162785 -0.025561792 2 6 0.035813311 0.010122360 -0.025497805 3 6 -0.028742055 0.008000497 0.026991994 4 1 0.000314675 -0.002324781 0.000103319 5 6 -0.028671743 -0.007954742 0.026939027 6 1 0.000313170 0.002325722 0.000101642 7 1 0.001361168 0.000558759 -0.000855712 8 1 0.001366257 -0.000561158 -0.000859085 9 6 0.004656033 0.000240638 -0.000051953 10 1 -0.001669253 -0.000092961 0.000118928 11 1 0.001867228 -0.000470311 0.002291677 12 6 0.004655422 -0.000244456 -0.000051901 13 1 -0.001673758 0.000091905 0.000117883 14 1 0.001868304 0.000471915 0.002296144 15 8 -0.007103446 0.002282633 -0.002054354 16 8 -0.007099550 -0.002278491 -0.002049077 17 6 -0.006598066 0.000002714 -0.001731665 18 1 -0.000588792 0.000000305 -0.000335654 19 1 -0.000224669 -0.000000475 -0.000086405 20 6 0.001099812 -0.001022215 -0.000320804 21 6 0.001098948 0.001016447 -0.000317230 22 1 -0.003978102 0.000829409 0.000406027 23 1 -0.003975944 -0.000830928 0.000406797 ------------------------------------------------------------------- Cartesian Forces: Max 0.035911049 RMS 0.010494926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006136 at pt 19 Maximum DWI gradient std dev = 0.001655120 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.09393 # 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 -0.847925 1.303309 0.128672 2 6 0 -0.847310 -1.303276 0.128972 3 6 0 0.417373 0.775773 -0.811357 4 1 0 0.381000 1.281447 -1.787246 5 6 0 0.417475 -0.776014 -0.811054 6 1 0 0.381321 -1.281990 -1.786824 7 1 0 -0.836904 -2.405489 0.167307 8 1 0 -0.837727 2.405512 0.166525 9 6 0 -2.115696 -0.771585 -0.578132 10 1 0 -2.129417 -1.152965 -1.616730 11 1 0 -3.033040 -1.160430 -0.104198 12 6 0 -2.115899 0.770944 -0.578568 13 1 0 -2.129234 1.151720 -1.617404 14 1 0 -3.033575 1.159836 -0.105324 15 8 0 1.700618 -1.156887 -0.256020 16 8 0 1.700411 1.157012 -0.256475 17 6 0 2.345211 0.000219 0.316766 18 1 0 3.389954 0.000249 -0.022841 19 1 0 2.194187 0.000438 1.405103 20 6 0 -0.624948 0.671242 1.472001 21 6 0 -0.624607 -0.670710 1.472162 22 1 0 -0.370216 1.296666 2.315182 23 1 0 -0.369596 -1.295818 2.315487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.606585 0.000000 3 C 1.662205 2.608848 0.000000 4 H 2.276286 3.444043 1.099722 0.000000 5 C 2.609196 1.661726 1.551788 2.277593 0.000000 6 H 3.444408 2.276019 2.277549 2.563438 1.099748 7 H 3.709015 1.102929 3.556884 4.347076 2.277245 8 H 1.102900 3.708990 2.277625 2.562428 3.557148 9 C 2.532193 1.546445 2.977440 3.451143 2.543860 10 H 3.274436 2.171144 3.294662 3.501090 2.697752 11 H 3.301359 2.202769 4.019243 4.522288 3.543089 12 C 1.546402 2.532256 2.543950 2.820642 2.977434 13 H 2.171063 3.274166 2.697453 2.519315 3.294250 14 H 2.202818 3.301752 3.543308 3.808278 4.019368 15 O 3.563091 2.581005 2.385433 3.167257 1.448993 16 O 2.581425 3.562649 1.448939 2.024745 2.385387 17 C 3.453916 3.453485 2.364467 3.150641 2.364462 18 H 4.436275 4.435835 3.171661 3.715965 3.171671 19 H 3.546998 3.546672 2.944641 3.888409 2.944645 20 C 1.501253 2.398311 2.512188 3.465108 2.897161 21 C 2.398247 1.501298 2.896981 3.930128 2.511991 22 H 2.238097 3.430282 3.266018 4.170669 3.832729 23 H 3.430222 2.238106 3.832489 4.902868 3.265722 6 7 8 9 10 6 H 0.000000 7 H 2.562217 0.000000 8 H 4.347335 4.811001 0.000000 9 C 2.820735 2.204684 3.504520 0.000000 10 H 2.519799 2.534205 4.184640 1.106492 0.000000 11 H 3.808395 2.539075 4.196265 1.103329 1.761915 12 C 3.451164 3.504552 2.204699 1.542529 2.186181 13 H 3.500648 4.184381 2.534242 2.186177 2.304685 14 H 4.522331 4.196574 2.539166 2.190077 2.907043 15 O 2.024736 2.859586 4.394590 3.849216 4.064568 16 O 3.167128 4.394197 2.860039 4.287845 4.674812 17 C 3.150558 3.991945 3.992380 4.614782 5.009045 18 H 3.715864 4.867243 4.867693 5.587151 5.859508 19 H 3.888381 4.063020 4.063368 4.806696 5.399570 20 C 3.930349 3.348645 2.181109 2.916698 3.889913 21 C 3.465046 2.181094 3.348619 2.537169 3.469621 22 H 4.903135 4.305475 2.462689 3.961771 4.955342 23 H 4.170495 2.462605 4.305465 3.420047 4.310419 11 12 13 14 15 11 H 0.000000 12 C 2.190065 0.000000 13 H 2.907353 1.106502 0.000000 14 H 2.320266 1.103326 1.761899 0.000000 15 O 4.736094 4.287933 4.674483 5.272808 0.000000 16 O 5.272503 3.849287 4.064275 4.736400 2.313899 17 C 5.518143 4.614882 5.008755 5.518534 1.443080 18 H 6.527530 5.587237 5.859176 6.527877 2.060872 19 H 5.563228 4.806815 5.399348 5.563730 2.083829 20 C 3.411501 2.537265 3.469605 2.920302 3.425839 21 C 2.919809 2.916815 3.889803 3.412109 2.937627 22 H 4.356760 3.420173 4.310497 3.601535 4.113315 23 H 3.600992 3.961898 4.955240 4.357447 3.304200 16 17 18 19 20 16 O 0.000000 17 C 1.443101 0.000000 18 H 2.060883 1.098554 0.000000 19 H 2.083823 1.098766 1.862494 0.000000 20 C 2.937838 3.256790 4.336383 2.898616 0.000000 21 C 3.425560 3.256517 4.336118 2.898367 1.341953 22 H 3.304606 3.612200 4.613668 3.014069 1.080276 23 H 4.112942 3.611756 4.613219 3.013646 2.155458 21 22 23 21 C 0.000000 22 H 2.155451 0.000000 23 H 1.080273 2.592484 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136749 1.1307207 1.0319944 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4614608536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000319 0.000000 0.000235 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) = -0.101531683091 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.66D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.33D-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 0.030034188 -0.007792554 -0.020381687 2 6 0.029935247 0.007750672 -0.020316067 3 6 -0.022667415 0.005488610 0.021834910 4 1 0.000028802 -0.002005028 0.000165995 5 6 -0.022601203 -0.005444720 0.021782351 6 1 0.000028118 0.002006817 0.000163565 7 1 0.001353064 0.000426146 -0.000817452 8 1 0.001358106 -0.000428687 -0.000820802 9 6 0.005227274 0.000191803 0.000234398 10 1 -0.001528989 -0.000151473 0.000197753 11 1 0.001836453 -0.000363159 0.002217934 12 6 0.005230684 -0.000195883 0.000234086 13 1 -0.001533672 0.000150555 0.000196921 14 1 0.001838660 0.000365048 0.002223096 15 8 -0.007378423 0.001986028 -0.001752880 16 8 -0.007376438 -0.001979723 -0.001745953 17 6 -0.006514033 0.000003528 -0.001587815 18 1 -0.000587056 0.000000480 -0.000322956 19 1 -0.000252346 -0.000000522 -0.000083384 20 6 0.000495755 -0.000643005 -0.000981174 21 6 0.000492328 0.000636193 -0.000973495 22 1 -0.003710514 0.000705056 0.000265607 23 1 -0.003708592 -0.000706180 0.000267050 ------------------------------------------------------------------- Cartesian Forces: Max 0.030034188 RMS 0.008574473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006557 at pt 19 Maximum DWI gradient std dev = 0.002173824 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 3.35171 # 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 -0.832238 1.299519 0.118342 2 6 0 -0.831680 -1.299510 0.118679 3 6 0 0.406008 0.778274 -0.800257 4 1 0 0.380465 1.268923 -1.786461 5 6 0 0.406145 -0.778490 -0.799983 6 1 0 0.380783 -1.269451 -1.786057 7 1 0 -0.827670 -2.403102 0.161907 8 1 0 -0.828458 2.403108 0.161101 9 6 0 -2.112489 -0.771493 -0.577866 10 1 0 -2.139394 -1.154254 -1.615204 11 1 0 -3.020822 -1.162544 -0.089148 12 6 0 -2.112689 0.770850 -0.578302 13 1 0 -2.139244 1.153004 -1.615883 14 1 0 -3.021339 1.161964 -0.090235 15 8 0 1.697375 -1.156107 -0.256710 16 8 0 1.697168 1.156235 -0.257161 17 6 0 2.341463 0.000221 0.315898 18 1 0 3.385917 0.000253 -0.025006 19 1 0 2.192308 0.000434 1.404550 20 6 0 -0.624880 0.670930 1.471260 21 6 0 -0.624542 -0.670403 1.471426 22 1 0 -0.394749 1.301323 2.317062 23 1 0 -0.394117 -1.300481 2.317379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.599030 0.000000 3 C 1.627505 2.587180 0.000000 4 H 2.258287 3.419898 1.101811 0.000000 5 C 2.587477 1.627149 1.556764 2.272818 0.000000 6 H 3.420199 2.258094 2.272799 2.538374 1.101829 7 H 3.702881 1.104446 3.545261 4.328914 2.255415 8 H 1.104423 3.702863 2.255704 2.557512 3.545489 9 C 2.532359 1.550629 2.965479 3.440759 2.528420 10 H 3.276407 2.176596 3.298162 3.500115 2.699177 11 H 3.300714 2.203247 4.001951 4.512390 3.520922 12 C 1.550600 2.532422 2.528468 2.814879 2.965489 13 H 2.176527 3.276165 2.698884 2.528135 3.297782 14 H 2.203314 3.301077 3.521087 3.802748 4.002094 15 O 3.545378 2.560781 2.388494 3.155180 1.450866 16 O 2.561138 3.544999 1.450829 2.021179 2.388422 17 C 3.435052 3.434681 2.365831 3.142456 2.365806 18 H 4.416047 4.415671 3.175876 3.707424 3.175857 19 H 3.534095 3.533811 2.942291 3.882576 2.942289 20 C 1.506157 2.398933 2.496806 3.461367 2.884853 21 C 2.398868 1.506189 2.884656 3.922353 2.496658 22 H 2.241823 3.433384 3.260747 4.176232 3.831843 23 H 3.433324 2.241817 3.831589 4.903399 3.260497 6 7 8 9 10 6 H 0.000000 7 H 2.557359 0.000000 8 H 4.329131 4.806210 0.000000 9 C 2.814977 2.204580 3.503270 0.000000 10 H 2.528588 2.537393 4.186721 1.106028 0.000000 11 H 3.802874 2.532179 4.193204 1.103102 1.762337 12 C 3.440771 3.503307 2.204593 1.542344 2.186756 13 H 3.499683 4.186485 2.537438 2.186752 2.307258 14 H 4.512430 4.193502 2.532259 2.191358 2.910021 15 O 2.021178 2.847119 4.384337 3.842673 4.070172 16 O 3.155051 4.383984 2.847529 4.281645 4.679941 17 C 3.142379 3.980337 3.980732 4.607825 5.013986 18 H 3.707328 4.854417 4.854823 5.579760 5.864357 19 H 3.882551 4.054801 4.055124 4.801784 5.405170 20 C 3.922570 3.347418 2.181376 2.914188 3.892469 21 C 3.461320 2.181364 3.347387 2.534523 3.472200 22 H 4.903663 4.307538 2.459716 3.953203 4.953419 23 H 4.176077 2.459635 4.307523 3.408090 4.304949 11 12 13 14 15 11 H 0.000000 12 C 2.191345 0.000000 13 H 2.910303 1.106038 0.000000 14 H 2.324509 1.103098 1.762321 0.000000 15 O 4.721176 4.281725 4.679635 5.259984 0.000000 16 O 5.259696 3.842742 4.069913 4.721462 2.312343 17 C 5.501836 4.607921 5.013723 5.502203 1.442160 18 H 6.511722 5.579841 5.864054 6.512047 2.059619 19 H 5.546204 4.801900 5.404977 5.546679 2.083827 20 C 3.396623 2.534614 3.472196 2.902137 3.422983 21 C 2.901681 2.914306 3.892379 3.397203 2.934904 22 H 4.330907 3.408204 4.305034 3.565596 4.127984 23 H 3.565106 3.953337 4.953343 4.331574 3.319807 16 17 18 19 20 16 O 0.000000 17 C 1.442179 0.000000 18 H 2.059627 1.098680 0.000000 19 H 2.083825 1.098823 1.862347 0.000000 20 C 2.935110 3.253292 4.333026 2.896647 0.000000 21 C 3.422712 3.253025 4.332767 2.896401 1.341333 22 H 3.320210 3.631030 4.633735 3.036091 1.079692 23 H 4.127613 3.630586 4.633286 3.035659 2.157691 21 22 23 21 C 0.000000 22 H 2.157686 0.000000 23 H 1.079690 2.601804 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202133 1.1368073 1.0364468 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9522571134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106501984509 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.55D-09 Max=4.69D-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 0.022889641 -0.004934859 -0.014474407 2 6 0.022800961 0.004896180 -0.014415280 3 6 -0.015651465 0.002973630 0.015560034 4 1 -0.000152206 -0.001616156 0.000131756 5 6 -0.015599485 -0.002936760 0.015515768 6 1 -0.000152437 0.001618569 0.000129153 7 1 0.001265889 0.000255532 -0.000713338 8 1 0.001270611 -0.000257920 -0.000716468 9 6 0.005526516 0.000096292 0.000657059 10 1 -0.001308018 -0.000197689 0.000279222 11 1 0.001701284 -0.000218686 0.002024305 12 6 0.005533895 -0.000100584 0.000656637 13 1 -0.001312586 0.000196998 0.000278754 14 1 0.001704606 0.000220684 0.002029912 15 8 -0.007223281 0.001544642 -0.001381795 16 8 -0.007222936 -0.001535882 -0.001373093 17 6 -0.006172492 0.000004354 -0.001359224 18 1 -0.000560481 0.000000637 -0.000290727 19 1 -0.000280198 -0.000000522 -0.000076161 20 6 -0.000220036 -0.000329481 -0.001376264 21 6 -0.000226420 0.000321703 -0.001364776 22 1 -0.003306394 0.000532893 0.000138408 23 1 -0.003304968 -0.000533574 0.000140526 ------------------------------------------------------------------- Cartesian Forces: Max 0.022889641 RMS 0.006333083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006689 at pt 19 Maximum DWI gradient std dev = 0.003326577 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.60936 # 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 -0.816487 1.296689 0.108885 2 6 0 -0.815995 -1.296709 0.109266 3 6 0 0.396057 0.779811 -0.790259 4 1 0 0.378532 1.255583 -1.786117 5 6 0 0.396229 -0.780002 -0.790015 6 1 0 0.378848 -1.256087 -1.785736 7 1 0 -0.816020 -2.401532 0.155723 8 1 0 -0.816765 2.401516 0.154889 9 6 0 -2.107881 -0.771464 -0.577058 10 1 0 -2.150748 -1.156440 -1.612373 11 1 0 -3.005814 -1.163945 -0.070593 12 6 0 -2.108073 0.770817 -0.577494 13 1 0 -2.150640 1.155186 -1.613056 14 1 0 -3.006296 1.163384 -0.071623 15 8 0 1.693101 -1.155348 -0.257423 16 8 0 1.692894 1.155482 -0.257868 17 6 0 2.336623 0.000225 0.314918 18 1 0 3.380683 0.000260 -0.027575 19 1 0 2.189382 0.000429 1.403878 20 6 0 -0.625453 0.670719 1.470014 21 6 0 -0.625122 -0.670198 1.470191 22 1 0 -0.424338 1.306056 2.318852 23 1 0 -0.423696 -1.305218 2.319192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.593398 0.000000 3 C 1.595584 2.567129 0.000000 4 H 2.240713 3.396111 1.103812 0.000000 5 C 2.567362 1.595362 1.559813 2.266305 0.000000 6 H 3.396333 2.240610 2.266308 2.511670 1.103820 7 H 3.698518 1.105800 3.533406 4.309547 2.234576 8 H 1.105785 3.698506 2.234763 2.551353 3.533589 9 C 2.532878 1.554314 2.953238 3.428264 2.513163 10 H 3.280369 2.182953 3.303204 3.499329 2.702789 11 H 3.298497 2.201200 3.983570 4.500104 3.498411 12 C 1.554300 2.532937 2.513169 2.806950 2.953258 13 H 2.182904 3.280161 2.702512 2.537073 3.302861 14 H 2.201276 3.298818 3.498510 3.795399 3.983719 15 O 3.527704 2.539686 2.389786 3.142863 1.451349 16 O 2.539969 3.527400 1.451329 2.018196 2.389690 17 C 3.415461 3.415162 2.365368 3.134389 2.365325 18 H 4.394951 4.394651 3.177637 3.698813 3.177592 19 H 3.520305 3.520068 2.938994 3.876939 2.938986 20 C 1.510300 2.399732 2.482784 3.457230 2.873353 21 C 2.399670 1.510319 2.873146 3.914013 2.482690 22 H 2.244510 3.436575 3.258305 4.183052 3.832757 23 H 3.436518 2.244491 3.832496 4.904573 3.258113 6 7 8 9 10 6 H 0.000000 7 H 2.551277 0.000000 8 H 4.309707 4.803048 0.000000 9 C 2.807059 2.205220 3.502932 0.000000 10 H 2.537487 2.541243 4.190678 1.105405 0.000000 11 H 3.795542 2.525478 4.189903 1.103101 1.763031 12 C 3.428260 3.502972 2.205230 1.542282 2.187948 13 H 3.498909 4.190469 2.541298 2.187945 2.311626 14 H 4.500136 4.190182 2.525535 2.192317 2.913324 15 O 2.018204 2.831846 4.372723 3.833666 4.075667 16 O 3.142732 4.372420 2.832200 4.273277 4.685430 17 C 3.134318 3.966477 3.966820 4.598341 5.018847 18 H 3.698723 4.838855 4.839204 5.569724 5.869095 19 H 3.876919 4.044719 4.045010 4.794413 5.410439 20 C 3.914219 3.346999 2.182158 2.909981 3.894374 21 C 3.457207 2.182151 3.346965 2.529833 3.473639 22 H 4.904827 4.310307 2.456984 3.941663 4.949637 23 H 4.182932 2.456913 4.310288 3.392585 4.296748 11 12 13 14 15 11 H 0.000000 12 C 2.192303 0.000000 13 H 2.913568 1.105414 0.000000 14 H 2.327329 1.103095 1.763017 0.000000 15 O 4.702635 4.273345 4.685152 5.243603 0.000000 16 O 5.243345 3.833729 4.075450 4.702887 2.310830 17 C 5.481382 4.598427 5.018620 5.481710 1.441195 18 H 6.491885 5.569795 5.868828 6.492173 2.058201 19 H 5.524481 4.794523 5.410282 5.524911 2.083755 20 C 3.377215 2.529915 3.473648 2.878851 3.419686 21 C 2.878454 2.910100 3.894309 3.377752 2.931583 22 H 4.298182 3.392678 4.296834 3.521539 4.144786 23 H 3.521131 3.941806 4.949595 4.298816 3.337999 16 17 18 19 20 16 O 0.000000 17 C 1.441211 0.000000 18 H 2.058204 1.098801 0.000000 19 H 2.083758 1.098869 1.862325 0.000000 20 C 2.931775 3.249262 4.329136 2.894298 0.000000 21 C 3.419429 3.249008 4.328890 2.894058 1.340917 22 H 3.338388 3.652924 4.657146 3.061596 1.079179 23 H 4.144422 3.652486 4.656703 3.061159 2.160123 21 22 23 21 C 0.000000 22 H 2.160120 0.000000 23 H 1.079178 2.611273 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265065 1.1436963 1.0414631 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4924672603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000464 0.000000 0.000356 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.110036095160 A.U. after 11 cycles NFock= 10 Conv=0.87D-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=9.31D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.10D-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 0.014886791 -0.001853686 -0.008245291 2 6 0.014822464 0.001824490 -0.008202414 3 6 -0.008267787 0.000765809 0.008429906 4 1 -0.000209275 -0.001135898 0.000016946 5 6 -0.008241035 -0.000742171 0.008403370 6 1 -0.000209618 0.001138306 0.000015013 7 1 0.001075824 0.000066397 -0.000530858 8 1 0.001079735 -0.000068216 -0.000533414 9 6 0.005365793 -0.000055533 0.001242892 10 1 -0.000983248 -0.000213740 0.000354923 11 1 0.001418018 -0.000039967 0.001658204 12 6 0.005375984 0.000051379 0.001243067 13 1 -0.000987189 0.000213375 0.000355014 14 1 0.001422094 0.000041691 0.001663615 15 8 -0.006379092 0.000914110 -0.000929811 16 8 -0.006379575 -0.000902829 -0.000919446 17 6 -0.005425411 0.000004899 -0.001001720 18 1 -0.000492572 0.000000711 -0.000223684 19 1 -0.000304977 -0.000000430 -0.000061601 20 6 -0.001068846 -0.000065405 -0.001404055 21 6 -0.001078164 0.000057008 -0.001390193 22 1 -0.002710237 0.000295715 0.000028487 23 1 -0.002709680 -0.000296016 0.000031050 ------------------------------------------------------------------- Cartesian Forces: Max 0.014886791 RMS 0.003951336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005909 at pt 28 Maximum DWI gradient std dev = 0.006046251 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25718 NET REACTION COORDINATE UP TO THIS POINT = 3.86655 # 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 -0.801153 1.295970 0.101311 2 6 0 -0.800728 -1.296022 0.101738 3 6 0 0.389084 0.779959 -0.783524 4 1 0 0.375550 1.242103 -1.787721 5 6 0 0.389275 -0.780127 -0.783303 6 1 0 0.375855 -1.242576 -1.787360 7 1 0 -0.800727 -2.401781 0.149101 8 1 0 -0.801418 2.401741 0.148233 9 6 0 -2.100888 -0.771644 -0.574766 10 1 0 -2.163332 -1.159969 -1.606964 11 1 0 -2.987388 -1.163425 -0.047269 12 6 0 -2.101065 0.770992 -0.575201 13 1 0 -2.163278 1.158713 -1.607646 14 1 0 -2.987813 1.162889 -0.048216 15 8 0 1.687371 -1.154845 -0.258111 16 8 0 1.687164 1.154992 -0.258544 17 6 0 2.329975 0.000232 0.313912 18 1 0 3.373593 0.000271 -0.030248 19 1 0 2.184139 0.000424 1.403093 20 6 0 -0.627693 0.670648 1.468182 21 6 0 -0.627377 -0.670139 1.468378 22 1 0 -0.461692 1.310087 2.321113 23 1 0 -0.461052 -1.309250 2.321491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591992 0.000000 3 C 1.570307 2.551281 0.000000 4 H 2.226202 3.375761 1.105519 0.000000 5 C 2.551439 1.570208 1.560086 2.257977 0.000000 6 H 3.375892 2.226185 2.257988 2.484680 1.105518 7 H 3.698061 1.106774 3.522628 4.291014 2.217035 8 H 1.106766 3.698055 2.217126 2.545178 3.522754 9 C 2.534053 1.556613 2.941260 3.414555 2.498893 10 H 3.287153 2.189717 3.310015 3.499792 2.708966 11 H 3.293983 2.195738 3.964767 4.486100 3.477142 12 C 1.556613 2.534101 2.498864 2.797458 2.941270 13 H 2.189694 3.286983 2.708724 2.546572 3.309708 14 H 2.195803 3.294247 3.477175 3.787395 3.964894 15 O 3.511186 2.517948 2.388529 3.131444 1.449584 16 O 2.518152 3.510966 1.449574 2.016507 2.388425 17 C 3.395305 3.395084 2.362075 3.127121 2.362025 18 H 4.373173 4.372957 3.175316 3.690409 3.175259 19 H 3.505003 3.504816 2.934484 3.872216 2.934472 20 C 1.513093 2.401021 2.473048 3.454557 2.864988 21 C 2.400970 1.513104 2.864793 3.907008 2.473003 22 H 2.245652 3.439821 3.262457 4.193818 3.838038 23 H 3.439774 2.245631 3.837792 4.908659 3.262326 6 7 8 9 10 6 H 0.000000 7 H 2.545188 0.000000 8 H 4.291101 4.803523 0.000000 9 C 2.797573 2.207204 3.504529 0.000000 10 H 2.546927 2.546086 4.197774 1.104593 0.000000 11 H 3.787557 2.520630 4.186537 1.103462 1.764009 12 C 3.414516 3.504566 2.207211 1.542636 2.190211 13 H 3.499384 4.197598 2.546152 2.190208 2.318683 14 H 4.486106 4.186784 2.520648 2.192330 2.916356 15 O 2.016525 2.812704 4.359873 3.820735 4.080115 16 O 3.131317 4.359634 2.812986 4.261603 4.690799 17 C 3.127060 3.949446 3.949724 4.584549 5.022513 18 H 3.690331 4.819436 4.819713 5.555384 5.872795 19 H 3.872200 4.031440 4.031694 4.782204 5.413637 20 C 3.907185 3.348095 2.183834 2.902439 3.894338 21 C 3.454560 2.183833 3.348063 2.521106 3.472293 22 H 4.908882 4.313994 2.455307 3.925135 4.942321 23 H 4.193748 2.455256 4.313973 3.371408 4.284017 11 12 13 14 15 11 H 0.000000 12 C 2.192316 0.000000 13 H 2.916549 1.104600 0.000000 14 H 2.326314 1.103458 1.764000 0.000000 15 O 4.679519 4.261647 4.690553 5.222383 0.000000 16 O 5.222177 3.820786 4.079950 4.679712 2.309837 17 C 5.455172 4.584617 5.022329 5.455436 1.440261 18 H 6.466572 5.555435 5.872573 6.466799 2.056589 19 H 5.495706 4.782301 5.413522 5.496063 2.083512 20 C 3.350907 2.521172 3.472311 2.848145 3.416435 21 C 2.847835 2.902556 3.894305 3.351374 2.928098 22 H 4.255189 3.371468 4.284093 3.466507 4.164943 23 H 3.466217 3.925286 4.942321 4.255761 3.360641 16 17 18 19 20 16 O 0.000000 17 C 1.440272 0.000000 18 H 2.056585 1.098901 0.000000 19 H 2.083519 1.098901 1.862597 0.000000 20 C 2.928265 3.244934 4.324926 2.891339 0.000000 21 C 3.416206 3.244706 4.324706 2.891114 1.340788 22 H 3.360992 3.679399 4.685502 3.091666 1.078855 23 H 4.164601 3.678988 4.685086 3.091236 2.162384 21 22 23 21 C 0.000000 22 H 2.162384 0.000000 23 H 1.078856 2.619337 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313708 1.1515753 1.0471351 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0607093815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000580 0.000000 0.000476 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112162782294 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.16D-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 0.007486035 0.000576356 -0.002963723 2 6 0.007454194 -0.000591379 -0.002942298 3 6 -0.002240041 -0.000409882 0.001734782 4 1 -0.000134220 -0.000566811 -0.000118865 5 6 -0.002240245 0.000417209 0.001730292 6 1 -0.000135204 0.000568037 -0.000119316 7 1 0.000766296 -0.000076755 -0.000277421 8 1 0.000768767 0.000075830 -0.000278968 9 6 0.004393699 -0.000229098 0.001888668 10 1 -0.000551020 -0.000162335 0.000394339 11 1 0.000954119 0.000121970 0.001075842 12 6 0.004403280 0.000226003 0.001890638 13 1 -0.000553611 0.000162342 0.000395163 14 1 0.000957892 -0.000121145 0.001079809 15 8 -0.004488757 0.000136530 -0.000442741 16 8 -0.004488784 -0.000123668 -0.000431647 17 6 -0.004076754 0.000004490 -0.000469049 18 1 -0.000358741 0.000000577 -0.000097057 19 1 -0.000314164 -0.000000216 -0.000034899 20 6 -0.001923718 0.000128859 -0.000943394 21 6 -0.001934916 -0.000136756 -0.000930699 22 1 -0.001871691 0.000004294 -0.000070867 23 1 -0.001872418 -0.000004451 -0.000068589 ------------------------------------------------------------------- Cartesian Forces: Max 0.007486035 RMS 0.001990211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003545 at pt 33 Maximum DWI gradient std dev = 0.012502118 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25523 NET REACTION COORDINATE UP TO THIS POINT = 4.12178 # 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 -0.787717 1.298433 0.097147 2 6 0 -0.787349 -1.298510 0.097612 3 6 0 0.387014 0.779164 -0.784363 4 1 0 0.373494 1.233111 -1.793226 5 6 0 0.387192 -0.779327 -0.784137 6 1 0 0.373761 -1.233578 -1.792860 7 1 0 -0.782356 -2.404644 0.144150 8 1 0 -0.782994 2.404585 0.143249 9 6 0 -2.091483 -0.772250 -0.569215 10 1 0 -2.173867 -1.163930 -1.597837 11 1 0 -2.968584 -1.159950 -0.022167 12 6 0 -2.091640 0.771591 -0.569641 13 1 0 -2.173869 1.162683 -1.598503 14 1 0 -2.968939 1.159431 -0.023014 15 8 0 1.681094 -1.155178 -0.258704 16 8 0 1.680888 1.155350 -0.259116 17 6 0 2.321515 0.000242 0.313567 18 1 0 3.365262 0.000283 -0.030351 19 1 0 2.174381 0.000421 1.402614 20 6 0 -0.633547 0.670739 1.466274 21 6 0 -0.633261 -0.670248 1.466496 22 1 0 -0.504377 1.311278 2.324585 23 1 0 -0.503779 -1.310445 2.325017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.596943 0.000000 3 C 1.557785 2.544354 0.000000 4 H 2.219501 3.366293 1.106370 0.000000 5 C 2.544437 1.557748 1.558491 2.251301 0.000000 6 H 3.366339 2.219522 2.251304 2.466689 1.106366 7 H 3.703380 1.107125 3.516561 4.280500 2.207083 8 H 1.107122 3.703378 2.207120 2.541604 3.516628 9 C 2.536055 1.556398 2.931915 3.405259 2.487985 10 H 3.295090 2.194332 3.315942 3.503289 2.714600 11 H 3.288475 2.188911 3.949829 4.475810 3.462182 12 C 1.556401 2.536083 2.487949 2.790528 2.931887 13 H 2.194328 3.294953 2.714412 2.555765 3.315664 14 H 2.188947 3.288671 3.462178 3.782980 3.949899 15 O 3.498838 2.498143 2.385925 3.125460 1.446212 16 O 2.498281 3.498696 1.446205 2.017131 2.385848 17 C 3.376309 3.376155 2.356790 3.123031 2.356753 18 H 4.353009 4.352863 3.169408 3.684870 3.169367 19 H 3.487564 3.487419 2.929844 3.869898 2.929834 20 C 1.514027 2.403088 2.473594 3.457562 2.865126 21 C 2.403057 1.514034 2.864983 3.906676 2.473575 22 H 2.245424 3.442452 3.277695 4.211073 3.850932 23 H 3.442423 2.245415 3.850743 4.919269 3.277614 6 7 8 9 10 6 H 0.000000 7 H 2.541655 0.000000 8 H 4.280517 4.809229 0.000000 9 C 2.790620 2.210750 3.508850 0.000000 10 H 2.556031 2.551508 4.207161 1.103750 0.000000 11 H 3.783127 2.521214 4.184504 1.104029 1.764745 12 C 3.405168 3.508874 2.210754 1.543841 2.193215 13 H 3.502893 4.207015 2.551578 2.193214 2.326614 14 H 4.475767 4.184701 2.521191 2.190812 2.917227 15 O 2.017151 2.791423 4.348012 3.804654 4.080941 16 O 3.125368 4.347845 2.791630 4.247656 4.693652 17 C 3.122993 3.930164 3.930375 4.566245 5.021675 18 H 3.684824 4.797589 4.797795 5.537441 5.873190 19 H 3.869888 4.013771 4.013984 4.762638 5.409776 20 C 3.906795 3.350842 2.186081 2.889811 3.889392 21 C 3.457577 2.186083 3.350821 2.506180 3.465159 22 H 4.919428 4.317366 2.455845 3.903086 4.929427 23 H 4.211044 2.455821 4.317351 3.344703 4.266081 11 12 13 14 15 11 H 0.000000 12 C 2.190801 0.000000 13 H 2.917368 1.103754 0.000000 14 H 2.319382 1.104026 1.764742 0.000000 15 O 4.655693 4.247663 4.693430 5.199594 0.000000 16 O 5.199457 3.804690 4.080828 4.655819 2.310528 17 C 5.426224 4.566286 5.021529 5.426408 1.439662 18 H 6.439241 5.537466 5.873010 6.439393 2.055154 19 H 5.461369 4.762712 5.409698 5.461635 2.082959 20 C 3.319529 2.506223 3.465178 2.812624 3.415712 21 C 2.812412 2.889917 3.889387 3.319903 2.927066 22 H 4.205536 3.344729 4.266135 3.407102 4.187251 23 H 3.406932 3.903232 4.929460 4.206014 3.387240 16 17 18 19 20 16 O 0.000000 17 C 1.439668 0.000000 18 H 2.055147 1.098949 0.000000 19 H 2.082966 1.098942 1.863220 0.000000 20 C 2.927188 3.242020 4.322022 2.887532 0.000000 21 C 3.415528 3.241837 4.321846 2.887340 1.340987 22 H 3.387508 3.707920 4.715775 3.121557 1.078737 23 H 4.186963 3.707576 4.715427 3.121175 2.163185 21 22 23 21 C 0.000000 22 H 2.163186 0.000000 23 H 1.078738 2.621723 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322305 1.1593467 1.0525941 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5214638894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000621 0.000000 0.000615 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113275433939 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003216126 0.000956172 -0.000599860 2 6 0.003204072 -0.000961415 -0.000591167 3 6 0.000047338 -0.000204125 -0.001413424 4 1 -0.000016246 -0.000114570 -0.000151754 5 6 0.000040111 0.000202885 -0.001408091 6 1 -0.000017421 0.000114228 -0.000151241 7 1 0.000422112 -0.000071857 -0.000071348 8 1 0.000423206 0.000071526 -0.000071981 9 6 0.002525331 -0.000250191 0.001961502 10 1 -0.000177525 -0.000044492 0.000315824 11 1 0.000451851 0.000117517 0.000482125 12 6 0.002530142 0.000248910 0.001964979 13 1 -0.000178646 0.000044694 0.000317004 14 1 0.000453998 -0.000117632 0.000483952 15 8 -0.001963455 -0.000283543 -0.000243966 16 8 -0.001963346 0.000294211 -0.000234802 17 6 -0.002378866 0.000002910 0.000124858 18 1 -0.000180803 0.000000267 0.000068860 19 1 -0.000285567 -0.000000043 -0.000000406 20 6 -0.002080837 0.000166021 -0.000253236 21 6 -0.002091509 -0.000171456 -0.000245636 22 1 -0.000989163 -0.000159916 -0.000141584 23 1 -0.000990902 0.000159902 -0.000140609 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216126 RMS 0.001036867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000573 at pt 24 Maximum DWI gradient std dev = 0.022091765 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25317 NET REACTION COORDINATE UP TO THIS POINT = 4.37494 # 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 -0.776347 1.301439 0.095150 2 6 0 -0.776023 -1.301533 0.095646 3 6 0 0.388151 0.778883 -0.791635 4 1 0 0.373983 1.231550 -1.801082 5 6 0 0.388304 -0.779056 -0.791384 6 1 0 0.374197 -1.232051 -1.800683 7 1 0 -0.764400 -2.407655 0.141850 8 1 0 -0.764993 2.407581 0.140921 9 6 0 -2.082973 -0.773045 -0.560541 10 1 0 -2.180101 -1.165605 -1.586922 11 1 0 -2.954111 -1.156957 -0.000831 12 6 0 -2.083115 0.772381 -0.560947 13 1 0 -2.180151 1.164379 -1.587554 14 1 0 -2.954410 1.156435 -0.001583 15 8 0 1.677265 -1.155921 -0.260331 16 8 0 1.677055 1.156124 -0.260715 17 6 0 2.312493 0.000253 0.315706 18 1 0 3.358479 0.000296 -0.021308 19 1 0 2.157261 0.000419 1.403735 20 6 0 -0.642771 0.670840 1.465298 21 6 0 -0.642535 -0.670367 1.465546 22 1 0 -0.544345 1.310310 2.328284 23 1 0 -0.543856 -1.309485 2.328767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.602972 0.000000 3 C 1.554190 2.543757 0.000000 4 H 2.218973 3.366987 1.106387 0.000000 5 C 2.543780 1.554175 1.557939 2.249941 0.000000 6 H 3.366973 2.218986 2.249940 2.463601 1.106385 7 H 3.709407 1.107148 3.514796 4.279569 2.202722 8 H 1.107146 3.709406 2.202739 2.540018 3.514817 9 C 2.537851 1.554992 2.927173 3.404993 2.482043 10 H 3.299424 2.195666 3.318047 3.509354 2.716432 11 H 3.285663 2.185013 3.942532 4.474604 3.455361 12 C 1.554995 2.537858 2.482018 2.790359 2.927109 13 H 2.195665 3.299313 2.716298 2.563924 3.317799 14 H 2.185027 3.285792 3.455350 3.784447 3.942544 15 O 3.490730 2.483253 2.384862 3.126096 1.444114 16 O 2.483332 3.490653 1.444112 2.019014 2.384830 17 C 3.358968 3.358869 2.352777 3.123253 2.352760 18 H 4.336280 4.336190 3.165825 3.686570 3.165810 19 H 3.465704 3.465592 2.924962 3.868671 2.924951 20 C 1.514201 2.404986 2.483589 3.466615 2.873661 21 C 2.404976 1.514204 2.873588 3.914264 2.483582 22 H 2.245171 3.443845 3.299372 4.230981 3.868800 23 H 3.443838 2.245171 3.868697 4.935072 3.299336 6 7 8 9 10 6 H 0.000000 7 H 2.540055 0.000000 8 H 4.279544 4.815236 0.000000 9 C 2.790399 2.214483 3.513616 0.000000 10 H 2.564089 2.556472 4.213743 1.103175 0.000000 11 H 3.784540 2.525755 4.185482 1.104330 1.764893 12 C 3.404861 3.513625 2.214485 1.545426 2.194953 13 H 3.508988 4.213623 2.556531 2.194952 2.329984 14 H 4.474511 4.185625 2.525712 2.189687 2.916285 15 O 2.019026 2.773142 4.338683 3.791585 4.079119 16 O 3.126071 4.338581 2.773275 4.236673 4.693283 17 C 3.123247 3.910949 3.911099 4.548178 5.016236 18 H 3.686570 4.777341 4.777485 5.522521 5.872508 19 H 3.868668 3.990900 3.991077 4.736688 5.395957 20 C 3.914313 3.353124 2.187505 2.874545 3.879685 21 C 3.466625 2.187508 3.353116 2.488058 3.453539 22 H 4.935148 4.318817 2.457081 3.879827 4.912707 23 H 4.230977 2.457076 4.318813 3.317341 4.246247 11 12 13 14 15 11 H 0.000000 12 C 2.189682 0.000000 13 H 2.916385 1.103177 0.000000 14 H 2.313392 1.104328 1.764892 0.000000 15 O 4.638641 4.236647 4.693078 5.183277 0.000000 16 O 5.183202 3.791606 4.079045 4.638709 2.312045 17 C 5.401523 4.548195 5.016119 5.401639 1.439469 18 H 6.417823 5.522524 5.872363 6.417914 2.054374 19 H 5.425721 4.736738 5.395902 5.425908 2.082459 20 C 3.291302 2.488086 3.453553 2.780507 3.420148 21 C 2.780362 2.874625 3.879688 3.291571 2.931875 22 H 4.161629 3.317354 4.246286 3.355648 4.209368 23 H 3.355536 3.879940 4.912742 4.161979 3.414731 16 17 18 19 20 16 O 0.000000 17 C 1.439472 0.000000 18 H 2.054371 1.098938 0.000000 19 H 2.082461 1.099046 1.863779 0.000000 20 C 2.931930 3.241116 4.320836 2.879832 0.000000 21 C 3.420022 3.240996 4.320722 2.879694 1.341207 22 H 3.414866 3.732056 4.740122 3.141541 1.078589 23 H 4.209167 3.731830 4.739894 3.141268 2.162648 21 22 23 21 C 0.000000 22 H 2.162646 0.000000 23 H 1.078591 2.619795 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299716 1.1648812 1.0565412 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7781841643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000579 0.000000 0.000714 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113818634669 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.81D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.33D-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 0.001192506 0.000246772 -0.000125281 2 6 0.001188005 -0.000248601 -0.000121836 3 6 0.000227422 -0.000019579 -0.000973415 4 1 0.000011754 0.000005474 -0.000073310 5 6 0.000224864 0.000017552 -0.000970064 6 1 0.000011255 -0.000005940 -0.000072954 7 1 0.000163926 -0.000002723 -0.000011383 8 1 0.000164368 0.000002595 -0.000011639 9 6 0.000761859 -0.000108907 0.001076366 10 1 -0.000053571 0.000008508 0.000153923 11 1 0.000149844 0.000027643 0.000169568 12 6 0.000762831 0.000108925 0.001079249 13 1 -0.000054068 -0.000008295 0.000154784 14 1 0.000150723 -0.000027916 0.000170309 15 8 -0.000223336 -0.000043649 -0.000504278 16 8 -0.000224997 0.000048344 -0.000499646 17 6 -0.001101668 0.000001445 0.000537188 18 1 -0.000065887 0.000000156 0.000174069 19 1 -0.000229091 -0.000000021 0.000010178 20 6 -0.001127154 0.000105766 0.000065783 21 6 -0.001134396 -0.000108003 0.000068908 22 1 -0.000396831 -0.000115770 -0.000148132 23 1 -0.000398358 0.000116224 -0.000148388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192506 RMS 0.000448594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 22 Maximum DWI gradient std dev = 0.032081430 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25505 NET REACTION COORDINATE UP TO THIS POINT = 4.62999 # 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 -0.768457 1.302338 0.094071 2 6 0 -0.768168 -1.302443 0.094590 3 6 0 0.390253 0.778882 -0.798165 4 1 0 0.374127 1.232429 -1.807064 5 6 0 0.390396 -0.779081 -0.797888 6 1 0 0.374312 -1.232988 -1.806625 7 1 0 -0.751925 -2.408514 0.140529 8 1 0 -0.752472 2.408430 0.139573 9 6 0 -2.079059 -0.773528 -0.552050 10 1 0 -2.186261 -1.165925 -1.577129 11 1 0 -2.945424 -1.156168 0.016144 12 6 0 -2.079200 0.772868 -0.552419 13 1 0 -2.186387 1.164752 -1.577697 14 1 0 -2.945685 1.155622 0.015516 15 8 0 1.679531 -1.154855 -0.267663 16 8 0 1.679301 1.155080 -0.268024 17 6 0 2.301036 0.000266 0.325863 18 1 0 3.354902 0.000322 0.014227 19 1 0 2.118721 0.000420 1.410026 20 6 0 -0.650899 0.670885 1.465441 21 6 0 -0.650728 -0.670419 1.465707 22 1 0 -0.574103 1.309945 2.330660 23 1 0 -0.573763 -1.309118 2.331179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.604781 0.000000 3 C 1.553287 2.543790 0.000000 4 H 2.219167 3.368487 1.106274 0.000000 5 C 2.543784 1.553286 1.557963 2.250527 0.000000 6 H 3.368449 2.219168 2.250526 2.465418 1.106274 7 H 3.711179 1.107144 3.513576 4.279904 2.200132 8 H 1.107144 3.711179 2.200136 2.538030 3.513575 9 C 2.538576 1.554455 2.927124 3.408379 2.481668 10 H 3.300817 2.196422 3.320765 3.515758 2.719563 11 H 3.284739 2.183574 3.941353 4.477600 3.454351 12 C 1.554457 2.538571 2.481658 2.793590 2.927064 13 H 2.196420 3.300748 2.719493 2.571657 3.320602 14 H 2.183579 3.284801 3.454344 3.787987 3.941337 15 O 3.487305 2.478758 2.383907 3.126174 1.443681 16 O 2.478774 3.487264 1.443682 2.019432 2.383906 17 C 3.342290 3.342237 2.349632 3.127392 2.349626 18 H 4.324779 4.324738 3.171006 3.704080 3.171008 19 H 3.429653 3.429570 2.910276 3.861492 2.910260 20 C 1.514334 2.405620 2.493907 3.474953 2.882595 21 C 2.405621 1.514335 2.882574 3.922013 2.493915 22 H 2.245029 3.444160 3.316859 4.245692 3.883568 23 H 3.444163 2.245032 3.883538 4.948031 3.316867 6 7 8 9 10 6 H 0.000000 7 H 2.538047 0.000000 8 H 4.279867 4.816945 0.000000 9 C 2.793580 2.216783 3.516111 0.000000 10 H 2.571711 2.559628 4.216495 1.102839 0.000000 11 H 3.788012 2.528889 4.186960 1.104467 1.764919 12 C 3.408257 3.516110 2.216783 1.546396 2.195543 13 H 3.515501 4.216422 2.559661 2.195541 2.330677 14 H 4.477503 4.187037 2.528854 2.189701 2.915960 15 O 2.019432 2.765911 4.333300 3.788573 4.081565 16 O 3.126206 4.333241 2.765961 4.233848 4.695039 17 C 3.127409 3.893217 3.893310 4.533731 5.011707 18 H 3.704116 4.762822 4.762900 5.517920 5.881924 19 H 3.861490 3.956664 3.956806 4.697881 5.368083 20 C 3.922016 3.353848 2.187991 2.862907 3.871490 21 C 3.474961 2.187993 3.353848 2.474289 3.444160 22 H 4.948043 4.319170 2.457508 3.862093 4.898958 23 H 4.245712 2.457511 4.319171 3.296328 4.230310 11 12 13 14 15 11 H 0.000000 12 C 2.189700 0.000000 13 H 2.916014 1.102841 0.000000 14 H 2.311790 1.104466 1.764920 0.000000 15 O 4.633655 4.233824 4.694900 5.177946 0.000000 16 O 5.177905 3.788575 4.081529 4.633669 2.309935 17 C 5.381320 4.533735 5.011639 5.381379 1.439739 18 H 6.405590 5.517914 5.881836 6.405631 2.054449 19 H 5.378305 4.697915 5.368063 5.378415 2.083792 20 C 3.271610 2.474308 3.444171 2.757407 3.430435 21 C 2.757321 2.862943 3.871486 3.271744 2.944378 22 H 4.130601 3.296348 4.230341 3.317846 4.231476 23 H 3.317764 3.862142 4.898969 4.130769 3.443125 16 17 18 19 20 16 O 0.000000 17 C 1.439740 0.000000 18 H 2.054451 1.098977 0.000000 19 H 2.083790 1.099385 1.864510 0.000000 20 C 2.944347 3.234546 4.313017 2.850156 0.000000 21 C 3.430350 3.234497 4.312975 2.850082 1.341304 22 H 3.443105 3.741776 4.745319 3.132686 1.078378 23 H 4.231362 3.741690 4.745240 3.132552 2.162375 21 22 23 21 C 0.000000 22 H 2.162372 0.000000 23 H 1.078379 2.619063 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281960 1.1668794 1.0586354 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8788669580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000819 0.000000 0.001003 Rot= 1.000000 0.000000 0.000156 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) = -0.114007460799 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.95D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.91D-09 Max=3.35D-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 0.000135179 -0.000002057 0.000035634 2 6 0.000134774 0.000001808 0.000036258 3 6 0.000049964 0.000006168 -0.000130868 4 1 -0.000007229 0.000000468 -0.000007949 5 6 0.000050121 -0.000007176 -0.000130209 6 1 -0.000007229 -0.000000595 -0.000007841 7 1 0.000016295 0.000010197 0.000003672 8 1 0.000016393 -0.000010241 0.000003614 9 6 0.000030202 -0.000020727 0.000182367 10 1 -0.000010094 0.000005731 0.000042060 11 1 0.000027006 0.000005017 0.000016432 12 6 0.000029655 0.000021392 0.000183876 13 1 -0.000010326 -0.000005619 0.000042657 14 1 0.000027429 -0.000005262 0.000016599 15 8 0.000305415 0.000197105 -0.000399660 16 8 0.000304491 -0.000196484 -0.000399546 17 6 -0.000462193 0.000000207 0.000512335 18 1 -0.000187365 0.000000054 0.000188625 19 1 -0.000123049 -0.000000052 -0.000158248 20 6 -0.000106434 0.000051838 0.000076630 21 6 -0.000107846 -0.000052322 0.000077203 22 1 -0.000052386 -0.000052780 -0.000091475 23 1 -0.000052774 0.000053330 -0.000092165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512335 RMS 0.000142082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000233 at pt 15 Maximum DWI gradient std dev = 0.087173607 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24040 NET REACTION COORDINATE UP TO THIS POINT = 4.87039 # 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 -0.765648 1.302320 0.093991 2 6 0 -0.765372 -1.302431 0.094508 3 6 0 0.390559 0.779203 -0.801689 4 1 0 0.372077 1.233244 -1.810161 5 6 0 0.390709 -0.779424 -0.801398 6 1 0 0.372286 -1.233844 -1.809701 7 1 0 -0.748509 -2.408484 0.140478 8 1 0 -0.749023 2.408395 0.139521 9 6 0 -2.078352 -0.773598 -0.548093 10 1 0 -2.188990 -1.165941 -1.572732 11 1 0 -2.942817 -1.156180 0.022999 12 6 0 -2.078507 0.772953 -0.548416 13 1 0 -2.189201 1.164844 -1.573222 14 1 0 -2.943062 1.155600 0.022496 15 8 0 1.683392 -1.152246 -0.276825 16 8 0 1.683155 1.152472 -0.277214 17 6 0 2.285292 0.000279 0.342669 18 1 0 3.349388 0.000341 0.068263 19 1 0 2.064565 0.000440 1.420004 20 6 0 -0.649403 0.670907 1.465500 21 6 0 -0.649255 -0.670447 1.465766 22 1 0 -0.576027 1.309976 2.330772 23 1 0 -0.575739 -1.309157 2.331290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.604751 0.000000 3 C 1.553289 2.544120 0.000000 4 H 2.219231 3.369154 1.106124 0.000000 5 C 2.544119 1.553290 1.558627 2.251395 0.000000 6 H 3.369134 2.219230 2.251396 2.467088 1.106125 7 H 3.711135 1.107136 3.513759 4.280524 2.199724 8 H 1.107136 3.711135 2.199725 2.537539 3.513759 9 C 2.538681 1.554514 2.927631 3.409521 2.482027 10 H 3.300936 2.196589 3.321470 3.517318 2.720146 11 H 3.284711 2.183522 3.941727 4.478654 3.454558 12 C 1.554514 2.538678 2.482030 2.794500 2.927610 13 H 2.196588 3.300917 2.720136 2.573123 3.321419 14 H 2.183522 3.284726 3.454559 3.788774 3.941718 15 O 3.487148 2.481309 2.382729 3.124297 1.444024 16 O 2.481306 3.487121 1.444025 2.018756 2.382731 17 C 3.326467 3.326438 2.346548 3.132933 2.346544 18 H 4.316171 4.316151 3.180898 3.730001 3.180900 19 H 3.385751 3.385699 2.888717 3.849453 2.888704 20 C 1.514343 2.405646 2.496677 3.477011 2.885155 21 C 2.405645 1.514343 2.885143 3.924138 2.496685 22 H 2.244817 3.444038 3.320891 4.248778 3.887243 23 H 3.444037 2.244817 3.887228 4.951139 3.320900 6 7 8 9 10 6 H 0.000000 7 H 2.537549 0.000000 8 H 4.280503 4.816879 0.000000 9 C 2.794478 2.217084 3.516392 0.000000 10 H 2.573111 2.560075 4.216775 1.102751 0.000000 11 H 3.788763 2.529239 4.187183 1.104452 1.764853 12 C 3.409466 3.516391 2.217083 1.546551 2.195618 13 H 3.517221 4.216756 2.560082 2.195617 2.330786 14 H 4.478607 4.187203 2.529229 2.189771 2.915978 15 O 2.018753 2.768830 4.332222 3.790472 4.083492 16 O 3.124324 4.332189 2.768844 4.234625 4.695414 17 C 3.132945 3.879042 3.879092 4.520368 5.004800 18 H 3.730026 4.753989 4.754027 5.517177 5.892937 19 H 3.849449 3.918352 3.918438 4.651483 5.330069 20 C 3.924139 3.353827 2.187923 2.860603 3.869779 21 C 3.477017 2.187923 3.353826 2.471555 3.442203 22 H 4.951144 4.319037 2.457240 3.858254 4.895830 23 H 4.248792 2.457240 4.319036 3.291734 4.226639 11 12 13 14 15 11 H 0.000000 12 C 2.189771 0.000000 13 H 2.915992 1.102751 0.000000 14 H 2.311780 1.104452 1.764854 0.000000 15 O 4.635916 4.234623 4.695373 5.178786 0.000000 16 O 5.178766 3.790473 4.083494 4.635916 2.304718 17 C 5.364019 4.520375 5.004791 5.364043 1.440267 18 H 6.397768 5.517179 5.892920 6.397784 2.055015 19 H 5.325717 4.651505 5.330081 5.325762 2.086434 20 C 3.267844 2.471560 3.442206 2.752827 3.435334 21 C 2.752805 2.860610 3.869777 3.267877 2.951270 22 H 4.124250 3.291741 4.226648 3.309807 4.238758 23 H 3.309784 3.858264 4.895830 4.124290 3.454065 16 17 18 19 20 16 O 0.000000 17 C 1.440268 0.000000 18 H 2.055017 1.098909 0.000000 19 H 2.086433 1.099714 1.864933 0.000000 20 C 2.951234 3.212931 4.288620 2.795929 0.000000 21 C 3.435280 3.212909 4.288604 2.795891 1.341355 22 H 3.454026 3.722231 4.716246 3.084981 1.078187 23 H 4.238693 3.722195 4.716218 3.084914 2.162331 21 22 23 21 C 0.000000 22 H 2.162331 0.000000 23 H 1.078187 2.619133 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267791 1.1684683 1.0611012 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9856656849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000700 0.000000 0.000953 Rot= 1.000000 0.000000 0.000211 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) = -0.114056194288 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015094 0.000001360 -0.000009864 2 6 0.000015032 -0.000001421 -0.000009914 3 6 0.000032567 0.000007811 -0.000037335 4 1 -0.000004165 -0.000003674 -0.000000946 5 6 0.000032620 -0.000007898 -0.000037230 6 1 -0.000004125 0.000003645 -0.000000947 7 1 0.000000676 0.000000613 -0.000000582 8 1 0.000000696 -0.000000631 -0.000000570 9 6 -0.000000648 -0.000001523 0.000022942 10 1 -0.000001016 0.000000856 0.000005116 11 1 0.000003601 0.000000713 0.000001792 12 6 -0.000000701 0.000001766 0.000023209 13 1 -0.000001028 -0.000000848 0.000005280 14 1 0.000003726 -0.000000765 0.000001778 15 8 0.000127643 0.000217258 0.000142032 16 8 0.000127835 -0.000217324 0.000141564 17 6 -0.000055962 0.000000261 0.000042007 18 1 -0.000385375 0.000000029 0.000096973 19 1 0.000054482 -0.000000024 -0.000373421 20 6 0.000017675 0.000007961 -0.000003309 21 6 0.000017561 -0.000008176 -0.000003334 22 1 0.000001919 -0.000000821 -0.000002597 23 1 0.000001893 0.000000831 -0.000002643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385375 RMS 0.000083424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000821 at pt 21 Maximum DWI gradient std dev = 0.420704510 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25119 NET REACTION COORDINATE UP TO THIS POINT = 5.12158 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000368 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 -1.041264 1.360673 0.299499 2 6 0 -1.040502 -1.360570 0.299736 3 6 0 0.597379 0.692482 -0.971547 4 1 0 0.242049 1.420966 -1.674690 5 6 0 0.597359 -0.692831 -0.971177 6 1 0 0.242726 -1.421495 -1.674529 7 1 0 -0.875180 -2.431119 0.185206 8 1 0 -0.876219 2.431207 0.184567 9 6 0 -2.118058 -0.771478 -0.578180 10 1 0 -2.052471 -1.157950 -1.611748 11 1 0 -3.093804 -1.136393 -0.189380 12 6 0 -2.118226 0.770855 -0.578622 13 1 0 -2.052058 1.156732 -1.612388 14 1 0 -3.094277 1.135788 -0.190626 15 8 0 1.711556 -1.164609 -0.247078 16 8 0 1.711328 1.164738 -0.247531 17 6 0 2.367169 0.000219 0.324262 18 1 0 3.412603 0.000255 -0.008436 19 1 0 2.200510 0.000445 1.409370 20 6 0 -0.639693 0.709856 1.445234 21 6 0 -0.639354 -0.709324 1.445420 22 1 0 -0.165873 1.247295 2.261608 23 1 0 -0.165343 -1.246358 2.261938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.721243 0.000000 3 C 2.178805 2.917848 0.000000 4 H 2.355409 3.644205 1.073013 0.000000 5 C 2.918319 2.178000 1.385313 2.255951 0.000000 6 H 3.644980 2.355442 2.255850 2.842461 1.073042 7 H 3.797148 1.089277 3.641894 4.421082 2.554845 8 H 1.089262 3.797081 2.555633 2.393313 3.642361 9 C 2.544773 1.509599 3.109906 3.402829 2.744835 10 H 3.319468 2.172304 3.294793 3.452476 2.765550 11 H 3.269137 2.122624 4.193018 4.458042 3.799031 12 C 1.509579 2.544793 2.745003 2.682332 3.109803 13 H 2.172236 3.319077 2.765091 2.310115 3.294154 14 H 2.122654 3.269595 3.799301 3.662628 4.193005 15 O 3.775423 2.812692 2.283644 3.298897 1.410081 16 O 2.813253 3.774818 1.410002 2.064271 2.283671 17 C 3.669995 3.669410 2.300110 3.245068 2.300154 18 H 4.667173 4.666580 3.054873 3.853211 3.054970 19 H 3.686615 3.686165 2.952577 3.919805 2.952580 20 C 1.377509 2.399891 2.715047 3.319197 3.055629 21 C 2.399907 1.377546 3.055536 3.879445 2.714714 22 H 2.151519 3.378592 3.368036 3.961187 3.846754 23 H 3.378611 2.151555 3.846592 4.772591 3.367661 6 7 8 9 10 6 H 0.000000 7 H 2.393255 0.000000 8 H 4.421718 4.862326 0.000000 9 C 2.682873 2.209505 3.518684 0.000000 10 H 2.311131 2.497201 4.182387 1.105407 0.000000 11 H 3.663248 2.595943 4.217261 1.111939 1.762943 12 C 3.403161 3.518697 2.209481 1.542333 2.189055 13 H 3.452123 4.181992 2.497185 2.189049 2.314682 14 H 4.458392 4.217638 2.595893 2.177353 2.892435 15 O 2.064235 2.912408 4.451156 3.863952 4.003782 16 O 3.298744 4.450558 2.913083 4.303772 4.628406 17 C 3.244949 4.055066 4.055710 4.639738 4.962127 18 H 3.852968 4.932967 4.933637 5.613234 5.811978 19 H 3.919855 4.107426 4.107920 4.816248 5.343864 20 C 3.879979 3.392469 2.146689 2.911033 3.850945 21 C 3.319538 2.146702 3.392461 2.507067 3.397711 22 H 4.773109 4.283140 2.494060 3.993853 4.934302 23 H 3.961435 2.494062 4.283141 3.479206 4.309815 11 12 13 14 15 11 H 0.000000 12 C 2.177351 0.000000 13 H 2.892854 1.105419 0.000000 14 H 2.272182 1.111933 1.762971 0.000000 15 O 4.805789 4.303855 4.627903 5.328325 0.000000 16 O 5.328027 3.863967 4.003245 4.806029 2.329347 17 C 5.601601 4.639811 4.961623 5.601966 1.453644 18 H 6.607423 5.613288 5.811423 6.607732 2.075433 19 H 5.646075 4.816339 5.343441 5.646571 2.083326 20 C 3.478973 2.507144 3.397576 2.980342 3.450494 21 C 2.979812 2.911140 3.850726 3.479617 2.932339 22 H 4.501343 3.479308 4.309726 3.821182 3.954179 23 H 3.820593 3.993955 4.934059 4.502038 3.134422 16 17 18 19 20 16 O 0.000000 17 C 1.453679 0.000000 18 H 2.075458 1.097097 0.000000 19 H 2.083314 1.097831 1.865300 0.000000 20 C 2.932519 3.286545 4.363232 2.927679 0.000000 21 C 3.450203 3.286278 4.362976 2.927439 1.419180 22 H 3.134721 3.424151 4.417432 2.807261 1.086192 23 H 3.953823 3.423764 4.417051 2.806894 2.172276 21 22 23 21 C 0.000000 22 H 2.172259 0.000000 23 H 1.086183 2.493653 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491270 1.0783713 0.9917231 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9762997557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= 0.005468 0.000002 -0.004294 Rot= 1.000000 0.000000 -0.000502 -0.000001 Ang= 0.06 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) = -0.710979491816E-02 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008150030 0.003116299 0.007060301 2 6 -0.008162811 -0.003122950 0.007071788 3 6 0.007906221 -0.002575884 -0.007682020 4 1 -0.000576780 0.000101069 0.000953459 5 6 0.007935389 0.002578243 -0.007703620 6 1 -0.000593192 -0.000101603 0.000963582 7 1 -0.000198512 -0.000069302 0.000084321 8 1 -0.000201747 0.000070821 0.000087504 9 6 0.000332958 0.000034802 0.000154026 10 1 0.000262387 -0.000027886 0.000064651 11 1 -0.000120533 0.000069382 -0.000230464 12 6 0.000334013 -0.000035926 0.000156061 13 1 0.000254721 0.000028675 0.000066079 14 1 -0.000120155 -0.000068761 -0.000230468 15 8 0.000226248 -0.000325358 0.000605826 16 8 0.000230954 0.000324654 0.000606561 17 6 0.000644302 0.000001194 0.000358848 18 1 0.000045571 0.000000250 0.000033938 19 1 0.000014145 -0.000000293 0.000020138 20 6 -0.000557792 0.002574963 -0.000964070 21 6 -0.000555043 -0.002573030 -0.000964583 22 1 0.000523904 -0.000158252 -0.000255616 23 1 0.000525782 0.000158894 -0.000256239 ------------------------------------------------------------------- Cartesian Forces: Max 0.008162811 RMS 0.002773494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018252 at pt 20 Maximum DWI gradient std dev = 0.028192915 at pt 22 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.25777 # 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 -1.054513 1.365494 0.311557 2 6 0 -1.053777 -1.365401 0.311820 3 6 0 0.610559 0.687379 -0.983973 4 1 0 0.229890 1.426744 -1.660540 5 6 0 0.610579 -0.687720 -0.983634 6 1 0 0.230352 -1.427310 -1.660242 7 1 0 -0.879818 -2.433313 0.187412 8 1 0 -0.880900 2.433412 0.186806 9 6 0 -2.117681 -0.771433 -0.577889 10 1 0 -2.047271 -1.158263 -1.610801 11 1 0 -3.096624 -1.135101 -0.194307 12 6 0 -2.117852 0.770809 -0.578326 13 1 0 -2.046956 1.157065 -1.611427 14 1 0 -3.097086 1.134490 -0.195515 15 8 0 1.711955 -1.165040 -0.246327 16 8 0 1.711734 1.165167 -0.246775 17 6 0 2.368198 0.000221 0.324837 18 1 0 3.413621 0.000256 -0.007730 19 1 0 2.200806 0.000438 1.409797 20 6 0 -0.640765 0.714383 1.443269 21 6 0 -0.640419 -0.713850 1.443454 22 1 0 -0.155489 1.244851 2.257500 23 1 0 -0.154923 -1.243900 2.257818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730895 0.000000 3 C 2.216011 2.943298 0.000000 4 H 2.354275 3.651586 1.072060 0.000000 5 C 2.943763 2.215296 1.375099 2.252573 0.000000 6 H 3.652208 2.354113 2.252511 2.854054 1.072084 7 H 3.804847 1.089116 3.651313 4.421133 2.576767 8 H 1.089107 3.804799 2.577558 2.379059 3.651836 9 C 2.547135 1.508732 3.120310 3.393406 2.759536 10 H 3.324211 2.174031 3.295963 3.445316 2.771086 11 H 3.267887 2.117175 4.205736 4.447312 3.816614 12 C 1.508718 2.547157 2.759662 2.667083 3.120243 13 H 2.173995 3.323871 2.770684 2.293287 3.295428 14 H 2.117212 3.268326 3.816832 3.646982 4.205753 15 O 3.790539 2.828594 2.277861 3.303613 1.408718 16 O 2.829133 3.789968 1.408662 2.064707 2.277870 17 C 3.684982 3.684427 2.296620 3.247930 2.296646 18 H 4.682953 4.682390 3.046695 3.860414 3.046760 19 H 3.696838 3.696400 2.954811 3.917375 2.954808 20 C 1.369637 2.403384 2.730942 3.301383 3.069465 21 C 2.403401 1.369663 3.069331 3.869672 2.730648 22 H 2.146974 3.377278 3.377093 3.941148 3.850538 23 H 3.377296 2.147000 3.850326 4.757515 3.376735 6 7 8 9 10 6 H 0.000000 7 H 2.378728 0.000000 8 H 4.421724 4.866725 0.000000 9 C 2.667381 2.209035 3.519292 0.000000 10 H 2.293992 2.494447 4.182337 1.105216 0.000000 11 H 3.647344 2.597170 4.217696 1.112528 1.762990 12 C 3.393572 3.519300 2.209010 1.542242 2.189134 13 H 3.444924 4.181966 2.494472 2.189133 2.315328 14 H 4.447481 4.218071 2.597084 2.176691 2.891689 15 O 2.064725 2.917865 4.456384 3.864062 3.999202 16 O 3.303531 4.455752 2.918594 4.304007 4.624826 17 C 3.247887 4.060860 4.061540 4.640417 4.958341 18 H 3.860304 4.939025 4.939738 5.613902 5.808042 19 H 3.917434 4.111887 4.112418 4.816223 5.339734 20 C 3.870074 3.397398 2.142761 2.911015 3.848689 21 C 3.301545 2.142779 3.397389 2.504285 3.391933 22 H 4.757943 4.282383 2.495331 3.994375 4.931283 23 H 3.941227 2.495347 4.282377 3.480931 4.307497 11 12 13 14 15 11 H 0.000000 12 C 2.176685 0.000000 13 H 2.892067 1.105223 0.000000 14 H 2.269591 1.112523 1.762978 0.000000 15 O 4.808953 4.304086 4.624401 5.330787 0.000000 16 O 5.330506 3.864088 3.998761 4.809191 2.330207 17 C 5.605599 4.640490 4.957921 5.605948 1.454206 18 H 6.611138 5.613958 5.807578 6.611434 2.076177 19 H 5.650253 4.816316 5.339387 5.650730 2.083281 20 C 3.483316 2.504359 3.391830 2.982552 3.452862 21 C 2.982055 2.911119 3.848502 3.483933 2.931313 22 H 4.508415 3.481019 4.307430 3.831769 3.945132 23 H 3.831235 3.994478 4.931073 4.509091 3.124451 16 17 18 19 20 16 O 0.000000 17 C 1.454229 0.000000 18 H 2.076194 1.097047 0.000000 19 H 2.083270 1.097797 1.865557 0.000000 20 C 2.931503 3.288582 4.365023 2.930078 0.000000 21 C 3.452566 3.288309 4.364760 2.929829 1.428233 22 H 3.124783 3.413691 4.406680 2.796299 1.086214 23 H 3.944743 3.413267 4.406261 2.795885 2.175868 21 22 23 21 C 0.000000 22 H 2.175854 0.000000 23 H 1.086208 2.488751 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9432209 1.0746516 0.9886703 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7315023969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000080 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000034 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) = -0.943390723728E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.20D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.44D-07 Max=5.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.68D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012840700 0.004903026 0.010905779 2 6 -0.012859090 -0.004910840 0.010926352 3 6 0.012471836 -0.003630800 -0.012127886 4 1 -0.000827192 0.000274420 0.001211076 5 6 0.012491854 0.003633375 -0.012147754 6 1 -0.000830540 -0.000273157 0.001216871 7 1 -0.000467564 -0.000197801 0.000241004 8 1 -0.000468746 0.000198270 0.000241440 9 6 0.000218096 0.000012093 0.000399012 10 1 0.000462214 -0.000025080 0.000099538 11 1 -0.000251669 0.000119617 -0.000450627 12 6 0.000217098 -0.000012250 0.000402606 13 1 0.000459924 0.000025935 0.000100038 14 1 -0.000250759 -0.000120199 -0.000448149 15 8 0.000649738 -0.000533522 0.000979976 16 8 0.000655895 0.000533870 0.000984873 17 6 0.001063878 0.000001866 0.000594932 18 1 0.000084114 -0.000000003 0.000058952 19 1 0.000030948 -0.000000338 0.000033808 20 6 -0.000817629 0.003500034 -0.001256461 21 6 -0.000813791 -0.003499401 -0.001255324 22 1 0.000810375 -0.000217372 -0.000354713 23 1 0.000811710 0.000218258 -0.000355341 ------------------------------------------------------------------- Cartesian Forces: Max 0.012859090 RMS 0.004326140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015894 at pt 45 Maximum DWI gradient std dev = 0.018896646 at pt 24 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 = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 0.51551 # 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 -1.068163 1.370635 0.323215 2 6 0 -1.067445 -1.370550 0.323499 3 6 0 0.623914 0.683425 -0.996849 4 1 0 0.219611 1.431906 -1.647955 5 6 0 0.623954 -0.683761 -0.996527 6 1 0 0.220033 -1.432480 -1.647622 7 1 0 -0.886775 -2.436259 0.191263 8 1 0 -0.887869 2.436360 0.190660 9 6 0 -2.117627 -0.771437 -0.577388 10 1 0 -2.041120 -1.158457 -1.609673 11 1 0 -3.100328 -1.133587 -0.200540 12 6 0 -2.117799 0.770813 -0.577821 13 1 0 -2.040827 1.157267 -1.610291 14 1 0 -3.100777 1.132968 -0.201721 15 8 0 1.712606 -1.165477 -0.245536 16 8 0 1.712389 1.165605 -0.245981 17 6 0 2.369352 0.000223 0.325477 18 1 0 3.414789 0.000256 -0.006941 19 1 0 2.201239 0.000435 1.410275 20 6 0 -0.641654 0.718042 1.441934 21 6 0 -0.641305 -0.717509 1.442121 22 1 0 -0.145272 1.242441 2.253488 23 1 0 -0.144691 -1.241479 2.253800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.741185 0.000000 3 C 2.253430 2.970324 0.000000 4 H 2.355340 3.660178 1.071273 0.000000 5 C 2.970778 2.252771 1.367186 2.250311 0.000000 6 H 3.660752 2.355154 2.250263 2.864387 1.071287 7 H 3.813496 1.088973 3.664180 4.423744 2.600845 8 H 1.088966 3.813458 2.601624 2.369798 3.664721 9 C 2.549693 1.507786 3.131871 3.385782 2.774821 10 H 3.328514 2.174898 3.297042 3.438364 2.775590 11 H 3.267284 2.112672 4.219670 4.438328 3.834868 12 C 1.507776 2.549716 2.774925 2.654376 3.131821 13 H 2.174867 3.328194 2.775191 2.277372 3.296535 14 H 2.112715 3.267706 3.835054 3.633997 4.219697 15 O 3.806313 2.845090 2.273359 3.307902 1.407552 16 O 2.845609 3.805768 1.407508 2.065148 2.273360 17 C 3.700613 3.700080 2.293875 3.250467 2.293893 18 H 4.699340 4.698799 3.039016 3.866745 3.039066 19 H 3.707848 3.707421 2.957816 3.915193 2.957811 20 C 1.363569 2.407159 2.747821 3.286153 3.084301 21 C 2.407177 1.363588 3.084147 3.861312 2.747548 22 H 2.143388 3.376830 3.386566 3.923047 3.855458 23 H 3.376848 2.143408 3.855221 4.743775 3.386221 6 7 8 9 10 6 H 0.000000 7 H 2.369407 0.000000 8 H 4.424325 4.872619 0.000000 9 C 2.654626 2.208496 3.520251 0.000000 10 H 2.278013 2.491719 4.182571 1.105102 0.000000 11 H 3.634306 2.598131 4.218120 1.113044 1.763008 12 C 3.385917 3.520258 2.208470 1.542249 2.189219 13 H 3.437975 4.182207 2.491750 2.189220 2.315723 14 H 4.438461 4.218486 2.598029 2.175883 2.890646 15 O 2.065166 2.926168 4.463851 3.864723 3.993917 16 O 3.307835 4.463212 2.926912 4.304764 4.620579 17 C 3.250435 4.069007 4.069696 4.641509 4.953746 18 H 3.866656 4.947660 4.948385 5.615029 5.803301 19 H 3.915246 4.118166 4.118711 4.816554 5.334859 20 C 3.861685 3.402040 2.139843 2.911135 3.846045 21 C 3.286274 2.139860 3.402034 2.502169 3.386350 22 H 4.744186 4.281988 2.496428 3.994964 4.927733 23 H 3.923086 2.496447 4.281982 3.482678 4.304621 11 12 13 14 15 11 H 0.000000 12 C 2.175877 0.000000 13 H 2.891012 1.105109 0.000000 14 H 2.266555 1.113039 1.762996 0.000000 15 O 4.813250 4.304838 4.620168 5.334175 0.000000 16 O 5.333910 3.864753 3.993500 4.813480 2.331082 17 C 5.610670 4.641581 4.953345 5.611003 1.454726 18 H 6.615877 5.615085 5.802857 6.616160 2.076846 19 H 5.655735 4.816647 5.334529 5.656194 2.083224 20 C 3.488744 2.502239 3.386250 2.986813 3.455103 21 C 2.986344 2.911236 3.845863 3.489338 2.930829 22 H 4.516648 3.482757 4.304552 3.843831 3.936356 23 H 3.843335 3.995066 4.927527 4.517304 3.114805 16 17 18 19 20 16 O 0.000000 17 C 1.454744 0.000000 18 H 2.076859 1.097014 0.000000 19 H 2.083214 1.097747 1.865798 0.000000 20 C 2.931022 3.290577 4.366827 2.932235 0.000000 21 C 3.454806 3.290302 4.366562 2.931981 1.435551 22 H 3.115149 3.403478 4.396202 2.785624 1.086281 23 H 3.935951 3.403038 4.395765 2.785188 2.178491 21 22 23 21 C 0.000000 22 H 2.178478 0.000000 23 H 1.086276 2.483920 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9365241 1.0705014 0.9853215 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4385641066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000086 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124588551799E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.36D-08 Max=5.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.05D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015266734 0.005898808 0.012410712 2 6 -0.015287020 -0.005907653 0.012433096 3 6 0.014679287 -0.003232918 -0.014495002 4 1 -0.000756306 0.000307162 0.001159119 5 6 0.014699731 0.003236846 -0.014513950 6 1 -0.000759218 -0.000307521 0.001162070 7 1 -0.000776656 -0.000312126 0.000450045 8 1 -0.000777501 0.000312297 0.000450148 9 6 -0.000158441 -0.000043670 0.000699765 10 1 0.000623270 -0.000012554 0.000129574 11 1 -0.000376066 0.000156762 -0.000650059 12 6 -0.000158215 0.000043404 0.000703446 13 1 0.000621327 0.000013364 0.000130307 14 1 -0.000374855 -0.000157378 -0.000647597 15 8 0.001159460 -0.000628186 0.001173096 16 8 0.001164956 0.000629755 0.001178344 17 6 0.001359761 0.000001844 0.000757284 18 1 0.000114152 0.000000024 0.000079281 19 1 0.000047501 -0.000000346 0.000044524 20 6 -0.000806007 0.003333463 -0.000939577 21 6 -0.000802729 -0.003332312 -0.000937680 22 1 0.000914488 -0.000234577 -0.000388238 23 1 0.000915815 0.000235513 -0.000388707 ------------------------------------------------------------------- Cartesian Forces: Max 0.015287020 RMS 0.005055123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010538 at pt 45 Maximum DWI gradient std dev = 0.010351056 at pt 47 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 = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.77327 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082091 1.375944 0.334519 2 6 0 -1.081391 -1.375867 0.334823 3 6 0 0.637361 0.680512 -1.010064 4 1 0 0.211966 1.436303 -1.637718 5 6 0 0.637419 -0.680845 -1.009759 6 1 0 0.212360 -1.436885 -1.637360 7 1 0 -0.896370 -2.439978 0.197032 8 1 0 -0.897471 2.440081 0.196429 9 6 0 -2.117964 -0.771490 -0.576662 10 1 0 -2.033991 -1.158484 -1.608343 11 1 0 -3.104928 -1.131925 -0.208137 12 6 0 -2.118135 0.770866 -0.577092 13 1 0 -2.033718 1.157302 -1.608952 14 1 0 -3.105362 1.131300 -0.209292 15 8 0 1.713537 -1.165908 -0.244737 16 8 0 1.713324 1.166037 -0.245179 17 6 0 2.370627 0.000225 0.326181 18 1 0 3.416125 0.000257 -0.006015 19 1 0 2.201792 0.000431 1.410804 20 6 0 -0.642384 0.720934 1.441137 21 6 0 -0.642033 -0.720399 1.441325 22 1 0 -0.135485 1.240154 2.249645 23 1 0 -0.134889 -1.239183 2.249954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.751811 0.000000 3 C 2.290861 2.998587 0.000000 4 H 2.359648 3.670420 1.070575 0.000000 5 C 2.999029 2.290253 1.361357 2.248923 0.000000 6 H 3.670955 2.359453 2.248888 2.873188 1.070586 7 H 3.822912 1.088831 3.680608 4.429477 2.627433 8 H 1.088825 3.822883 2.628196 2.366963 3.681162 9 C 2.552402 1.506838 3.144514 3.380646 2.790686 10 H 3.332289 2.174993 3.297874 3.431924 2.779006 11 H 3.267377 2.109269 4.234707 4.431848 3.853729 12 C 1.506831 2.552428 2.790768 2.645203 3.144478 13 H 2.174966 3.331986 2.778608 2.263131 3.297391 14 H 2.109315 3.267783 3.853884 3.624650 4.234740 15 O 3.822575 2.862096 2.270054 3.311588 1.406619 16 O 2.862595 3.822055 1.406584 2.065499 2.270050 17 C 3.716710 3.716198 2.291845 3.252544 2.291856 18 H 4.716188 4.715669 3.031896 3.871863 3.031932 19 H 3.719450 3.719034 2.961512 3.913390 2.961507 20 C 1.359038 2.411064 2.765460 3.274296 3.099963 21 C 2.411084 1.359052 3.099792 3.855021 2.765208 22 H 2.140610 3.377106 3.396497 3.907786 3.861520 23 H 3.377125 2.140625 3.861259 4.732074 3.396164 6 7 8 9 10 6 H 0.000000 7 H 2.366532 0.000000 8 H 4.430053 4.880059 0.000000 9 C 2.645419 2.207883 3.521571 0.000000 10 H 2.263724 2.489134 4.183127 1.105071 0.000000 11 H 3.624924 2.598633 4.218503 1.113472 1.763004 12 C 3.380760 3.521576 2.207857 1.542357 2.189281 13 H 3.431542 4.182770 2.489172 2.189283 2.315787 14 H 4.431956 4.218859 2.598519 2.174977 2.889340 15 O 2.065517 2.937691 4.473829 3.866024 3.987913 16 O 3.311535 4.473187 2.938444 4.306119 4.615624 17 C 3.252521 4.079772 4.080465 4.643073 4.948298 18 H 3.871792 4.959192 4.959923 5.616705 5.797750 19 H 3.913441 4.126432 4.126988 4.817279 5.329183 20 C 3.855375 3.406416 2.137717 2.911388 3.842930 21 C 3.274392 2.137734 3.406413 2.500651 3.380820 22 H 4.732478 4.282002 2.497227 3.995616 4.923603 23 H 3.907798 2.497249 4.281995 3.484406 4.301111 11 12 13 14 15 11 H 0.000000 12 C 2.174972 0.000000 13 H 2.889694 1.105077 0.000000 14 H 2.263225 1.113466 1.762993 0.000000 15 O 4.818724 4.306189 4.615226 5.338559 0.000000 16 O 5.338310 3.866058 3.987515 4.818945 2.331945 17 C 5.616846 4.643143 4.947911 5.617163 1.455191 18 H 6.621693 5.616761 5.797323 6.621962 2.077434 19 H 5.662550 4.817371 5.328867 5.662990 2.083159 20 C 3.495327 2.500716 3.380721 2.993088 3.457269 21 C 2.992646 2.911487 3.842752 3.495900 2.930869 22 H 4.526041 3.484476 4.301038 3.857252 3.928099 23 H 3.856792 3.995716 4.923398 4.526676 3.105726 16 17 18 19 20 16 O 0.000000 17 C 1.455204 0.000000 18 H 2.077445 1.097005 0.000000 19 H 2.083151 1.097685 1.866007 0.000000 20 C 2.931065 3.292535 4.368653 2.934175 0.000000 21 C 3.456970 3.292258 4.368385 2.933916 1.441333 22 H 3.106080 3.393779 4.386261 2.775506 1.086380 23 H 3.927679 3.393324 4.385808 2.775049 2.180320 21 22 23 21 C 0.000000 22 H 2.180307 0.000000 23 H 1.086376 2.479337 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291841 1.0659296 0.9816936 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.0992719911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000091 0.000000 0.000152 Rot= 1.000000 0.000000 -0.000003 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) = -0.157725910859E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=6.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.65D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.84D-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 -0.016159111 0.006186084 0.012687226 2 6 -0.016179225 -0.006195157 0.012709149 3 6 0.015429925 -0.002471816 -0.015409482 4 1 -0.000541486 0.000281939 0.000934736 5 6 0.015448441 0.002474978 -0.015427727 6 1 -0.000543522 -0.000282102 0.000936900 7 1 -0.001065476 -0.000401271 0.000657068 8 1 -0.001065978 0.000401257 0.000656862 9 6 -0.000637568 -0.000099236 0.000977801 10 1 0.000739745 0.000006895 0.000155854 11 1 -0.000469626 0.000171392 -0.000807181 12 6 -0.000636204 0.000098681 0.000981358 13 1 0.000738035 -0.000006108 0.000156630 14 1 -0.000468246 -0.000172022 -0.000804762 15 8 0.001638716 -0.000631530 0.001205778 16 8 0.001643326 0.000633995 0.001211147 17 6 0.001547222 0.000001704 0.000854500 18 1 0.000136551 0.000000060 0.000097774 19 1 0.000059700 -0.000000331 0.000051546 20 6 -0.000715843 0.002770585 -0.000530459 21 6 -0.000713351 -0.002768953 -0.000528077 22 1 0.000906378 -0.000226499 -0.000383109 23 1 0.000907599 0.000227455 -0.000383534 ------------------------------------------------------------------- Cartesian Forces: Max 0.016179225 RMS 0.005287854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006421 at pt 34 Maximum DWI gradient std dev = 0.007214825 at pt 47 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 1.03105 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096160 1.381226 0.345539 2 6 0 -1.095477 -1.381156 0.345862 3 6 0 0.650844 0.678403 -1.023466 4 1 0 0.207098 1.439929 -1.630109 5 6 0 0.650917 -0.678733 -1.023177 6 1 0 0.207474 -1.440515 -1.629735 7 1 0 -0.908601 -2.444372 0.204736 8 1 0 -0.909706 2.444473 0.204129 9 6 0 -2.118715 -0.771584 -0.575722 10 1 0 -2.025956 -1.158314 -1.606792 11 1 0 -3.110288 -1.130258 -0.216993 12 6 0 -2.118884 0.770959 -0.576149 13 1 0 -2.025699 1.157140 -1.607392 14 1 0 -3.110707 1.129626 -0.218123 15 8 0 1.714744 -1.166311 -0.243970 16 8 0 1.714534 1.166442 -0.244408 17 6 0 2.372015 0.000226 0.326942 18 1 0 3.417636 0.000257 -0.004914 19 1 0 2.202432 0.000428 1.411376 20 6 0 -0.643003 0.723196 1.440732 21 6 0 -0.642649 -0.722660 1.440922 22 1 0 -0.126303 1.238032 2.246003 23 1 0 -0.125695 -1.237051 2.246308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.762382 0.000000 3 C 2.328123 3.027620 0.000000 4 H 2.367513 3.682348 1.069975 0.000000 5 C 3.028050 2.327564 1.357136 2.248126 0.000000 6 H 3.682850 2.367316 2.248100 2.880444 1.069984 7 H 3.832779 1.088699 3.700280 4.438382 2.656566 8 H 1.088696 3.832759 2.657313 2.370821 3.700843 9 C 2.555177 1.505959 3.158068 3.378155 2.807080 10 H 3.335473 2.174467 3.298342 3.426068 2.781412 11 H 3.268134 2.106945 4.250620 4.428071 3.873044 12 C 1.505955 2.555204 2.807143 2.639800 3.158043 13 H 2.174443 3.335186 2.781015 2.250749 3.297880 14 H 2.106993 3.268525 3.873170 3.619092 4.250657 15 O 3.839094 2.879480 2.267701 3.314644 1.405925 16 O 2.879960 3.838598 1.405898 2.065750 2.267693 17 C 3.733060 3.732569 2.290405 3.254175 2.290411 18 H 4.733312 4.732814 3.025305 3.875754 3.025330 19 H 3.731396 3.730992 2.965727 3.912053 2.965722 20 C 1.355655 2.414906 2.783580 3.265952 3.116164 21 C 2.414926 1.355665 3.115977 3.850986 2.783348 22 H 2.138431 3.377866 3.406842 3.895660 3.868539 23 H 3.377884 2.138443 3.868256 4.722667 3.406520 6 7 8 9 10 6 H 0.000000 7 H 2.370365 0.000000 8 H 4.438950 4.888845 0.000000 9 C 2.639993 2.207195 3.523194 0.000000 10 H 2.251304 2.486777 4.183961 1.105111 0.000000 11 H 3.619343 2.598495 4.218840 1.113800 1.762982 12 C 3.378254 3.523197 2.207169 1.542543 2.189282 13 H 3.425693 4.183611 2.486821 2.189286 2.315455 14 H 4.428159 4.219187 2.598370 2.174057 2.887863 15 O 2.065768 2.952409 4.486234 3.867981 3.981229 16 O 3.314601 4.485592 2.953165 4.308075 4.609972 17 C 3.254159 4.093095 4.093790 4.645121 4.942033 18 H 3.875695 4.973579 4.974312 5.618963 5.791459 19 H 3.912100 4.136611 4.137174 4.818389 5.322714 20 C 3.851327 3.410530 2.136144 2.911732 3.839276 21 C 3.266031 2.136160 3.410529 2.499604 3.375188 22 H 4.723067 4.282389 2.497693 3.996297 4.918860 23 H 3.895652 2.497716 4.282382 3.486064 4.296926 11 12 13 14 15 11 H 0.000000 12 C 2.174052 0.000000 13 H 2.888206 1.105116 0.000000 14 H 2.259884 1.113794 1.762971 0.000000 15 O 4.825242 4.308139 4.609584 5.343872 0.000000 16 O 5.343640 3.868016 3.980849 4.825453 2.332752 17 C 5.624011 4.645188 4.941658 5.624311 1.455594 18 H 6.628486 5.619016 5.791046 6.628740 2.077948 19 H 5.670540 4.818480 5.322410 5.670962 2.083096 20 C 3.502976 2.499663 3.375088 3.001092 3.459397 21 C 3.000676 2.911828 3.839101 3.503527 2.931381 22 H 4.536442 3.486126 4.296848 3.871736 3.920495 23 H 3.871311 3.996395 4.918656 4.537056 3.097371 16 17 18 19 20 16 O 0.000000 17 C 1.455603 0.000000 18 H 2.077956 1.097020 0.000000 19 H 2.083088 1.097614 1.866172 0.000000 20 C 2.931577 3.294472 4.370505 2.935942 0.000000 21 C 3.459098 3.294194 4.370236 2.935680 1.445856 22 H 3.097734 3.384753 4.377010 2.766093 1.086506 23 H 3.920063 3.384284 4.376543 2.765618 2.181543 21 22 23 21 C 0.000000 22 H 2.181531 0.000000 23 H 1.086502 2.475083 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214567 1.0609922 0.9778394 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7225071339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.191384004921E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.47D-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 -0.016106985 0.005976200 0.012340159 2 6 -0.016125796 -0.005984808 0.012360484 3 6 0.015334735 -0.001755828 -0.015387153 4 1 -0.000281747 0.000231838 0.000646243 5 6 0.015350619 0.001758233 -0.015403827 6 1 -0.000283218 -0.000231876 0.000647831 7 1 -0.001303574 -0.000457471 0.000833878 8 1 -0.001303774 0.000457289 0.000833423 9 6 -0.001113242 -0.000137847 0.001199152 10 1 0.000813769 0.000028563 0.000178761 11 1 -0.000526026 0.000164228 -0.000914274 12 6 -0.001110997 0.000136960 0.001202465 13 1 0.000812235 -0.000027819 0.000179543 14 1 -0.000524581 -0.000164864 -0.000911964 15 8 0.002034879 -0.000568473 0.001111720 16 8 0.002038481 0.000571489 0.001117073 17 6 0.001651883 0.000001509 0.000903775 18 1 0.000152494 0.000000093 0.000115487 19 1 0.000065234 -0.000000303 0.000055181 20 6 -0.000622848 0.002158928 -0.000198562 21 6 -0.000621232 -0.002156956 -0.000196067 22 1 0.000834310 -0.000204689 -0.000356470 23 1 0.000835381 0.000205605 -0.000356856 ------------------------------------------------------------------- Cartesian Forces: Max 0.016125796 RMS 0.005232795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003879 at pt 34 Maximum DWI gradient std dev = 0.005226552 at pt 47 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.28883 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110275 1.386323 0.356333 2 6 0 -1.109608 -1.386261 0.356673 3 6 0 0.664331 0.676885 -1.036921 4 1 0 0.204971 1.442824 -1.625213 5 6 0 0.664416 -0.677213 -1.036646 6 1 0 0.205332 -1.443412 -1.624825 7 1 0 -0.923352 -2.449301 0.214290 8 1 0 -0.924458 2.449400 0.213678 9 6 0 -2.119882 -0.771703 -0.574587 10 1 0 -2.017119 -1.157933 -1.605003 11 1 0 -3.116243 -1.128723 -0.226939 12 6 0 -2.120048 0.771077 -0.575011 13 1 0 -2.016878 1.156766 -1.605594 14 1 0 -3.116646 1.128084 -0.228046 15 8 0 1.716216 -1.166666 -0.243279 16 8 0 1.716008 1.166800 -0.243714 17 6 0 2.373505 0.000227 0.327752 18 1 0 3.419322 0.000258 -0.003599 19 1 0 2.203109 0.000425 1.411983 20 6 0 -0.643549 0.724960 1.440601 21 6 0 -0.643194 -0.724422 1.440793 22 1 0 -0.117862 1.236103 2.242592 23 1 0 -0.117243 -1.235114 2.242894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.772585 0.000000 3 C 2.365098 3.057047 0.000000 4 H 2.378988 3.695905 1.069468 0.000000 5 C 3.057466 2.364582 1.354098 2.247679 0.000000 6 H 3.696378 2.378794 2.247659 2.886236 1.069474 7 H 3.842802 1.088585 3.722809 4.450339 2.688149 8 H 1.088582 3.842789 2.688877 2.381244 3.723378 9 C 2.557928 1.505184 3.172381 3.378296 2.823959 10 H 3.338030 2.173449 3.298401 3.420823 2.782940 11 H 3.269491 2.105591 4.267204 4.427018 3.892669 12 C 1.505182 2.557955 2.824005 2.638159 3.172364 13 H 2.173427 3.337757 2.782545 2.240273 3.297957 14 H 2.105638 3.269867 3.892768 3.617219 4.267243 15 O 3.855690 2.897144 2.266057 3.317084 1.405446 16 O 2.897606 3.855216 1.405425 2.065905 2.266047 17 C 3.749507 3.749035 2.289427 3.255411 2.289430 18 H 4.750577 4.750099 3.019198 3.878490 3.019215 19 H 3.743478 3.743083 2.970281 3.911219 2.970278 20 C 1.353097 2.418547 2.801959 3.261062 3.132669 21 C 2.418567 1.353104 3.132468 3.849251 2.801745 22 H 2.136685 3.378912 3.417566 3.886755 3.876356 23 H 3.378929 2.136695 3.876053 4.715657 3.417254 6 7 8 9 10 6 H 0.000000 7 H 2.380773 0.000000 8 H 4.450899 4.898701 0.000000 9 C 2.638335 2.206433 3.525040 0.000000 10 H 2.240798 2.484710 4.185016 1.105211 0.000000 11 H 3.617454 2.597572 4.219127 1.114028 1.762949 12 C 3.378382 3.525041 2.206408 1.542780 2.189191 13 H 3.420455 4.184674 2.484761 2.189196 2.314699 14 H 4.427089 4.219465 2.597439 2.173205 2.886320 15 O 2.065921 2.970158 4.500878 3.870583 3.973935 16 O 3.317049 4.500241 2.970914 4.310605 4.603664 17 C 3.255400 4.108811 4.109504 4.647647 4.935023 18 H 3.878440 4.990655 4.991386 5.621809 5.784531 19 H 3.911263 4.148540 4.149107 4.819844 5.315479 20 C 3.849580 3.414390 2.134934 2.912137 3.835060 21 C 3.261128 2.134948 3.414392 2.498919 3.369343 22 H 4.716054 4.283109 2.497835 3.996982 4.913509 23 H 3.886733 2.497858 4.283101 3.487623 4.292062 11 12 13 14 15 11 H 0.000000 12 C 2.173200 0.000000 13 H 2.886651 1.105216 0.000000 14 H 2.256807 1.114022 1.762938 0.000000 15 O 4.832636 4.310664 4.603285 5.350016 0.000000 16 O 5.349799 3.870618 3.973569 4.832834 2.333466 17 C 5.632011 4.647711 4.934660 5.632294 1.455935 18 H 6.636120 5.621859 5.784131 6.636358 2.078396 19 H 5.679485 4.819932 5.315185 5.679886 2.083040 20 C 3.511559 2.498973 3.369242 3.010498 3.461530 21 C 3.010109 2.912230 3.834886 3.512088 2.932319 22 H 4.547667 3.487676 4.291980 3.886956 3.913655 23 H 3.886566 3.997076 4.913305 4.548260 3.089873 16 17 18 19 20 16 O 0.000000 17 C 1.455942 0.000000 18 H 2.078402 1.097054 0.000000 19 H 2.083034 1.097539 1.866292 0.000000 20 C 2.932515 3.296405 4.372394 2.937556 0.000000 21 C 3.461230 3.296127 4.372124 2.937291 1.449383 22 H 3.090242 3.376523 4.368565 2.757484 1.086648 23 H 3.913210 3.376043 4.368085 2.756992 2.182330 21 22 23 21 C 0.000000 22 H 2.182319 0.000000 23 H 1.086645 2.471217 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135589 1.0557431 0.9738069 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3169613077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000100 0.000000 0.000093 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224239184681E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-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 -0.015508285 0.005463130 0.011682616 2 6 -0.015525242 -0.005470859 0.011700787 3 6 0.014770540 -0.001204329 -0.014785594 4 1 -0.000034712 0.000177781 0.000358517 5 6 0.014783563 0.001206068 -0.014800178 6 1 -0.000035779 -0.000177737 0.000359666 7 1 -0.001478099 -0.000481168 0.000967019 8 1 -0.001478047 0.000480852 0.000966372 9 6 -0.001527217 -0.000154545 0.001352878 10 1 0.000849697 0.000048835 0.000198382 11 1 -0.000547957 0.000141251 -0.000972604 12 6 -0.001524390 0.000153339 0.001355910 13 1 0.000848328 -0.000048155 0.000199137 14 1 -0.000546532 -0.000141887 -0.000970456 15 8 0.002335796 -0.000465171 0.000926463 16 8 0.002338401 0.000468457 0.000931751 17 6 0.001695043 0.000001290 0.000920117 18 1 0.000163157 0.000000119 0.000132729 19 1 0.000063166 -0.000000273 0.000056015 20 6 -0.000552218 0.001629379 0.000027661 21 6 -0.000551460 -0.001627212 0.000030024 22 1 0.000730679 -0.000176366 -0.000318434 23 1 0.000731567 0.000177199 -0.000318777 ------------------------------------------------------------------- Cartesian Forces: Max 0.015525242 RMS 0.005015266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002340 at pt 34 Maximum DWI gradient std dev = 0.003919140 at pt 47 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.54663 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124377 1.391123 0.366937 2 6 0 -1.123725 -1.391068 0.367292 3 6 0 0.677810 0.675789 -1.050317 4 1 0 0.205407 1.445069 -1.622940 5 6 0 0.677906 -0.676115 -1.050054 6 1 0 0.205757 -1.445657 -1.622542 7 1 0 -0.940418 -2.454607 0.225537 8 1 0 -0.941522 2.454703 0.224916 9 6 0 -2.121452 -0.771832 -0.573279 10 1 0 -2.007616 -1.157344 -1.602960 11 1 0 -3.122624 -1.127428 -0.237775 12 6 0 -2.121616 0.771205 -0.573701 13 1 0 -2.007389 1.156184 -1.603542 14 1 0 -3.123011 1.126782 -0.238860 15 8 0 1.717942 -1.166960 -0.242705 16 8 0 1.717735 1.167096 -0.243136 17 6 0 2.375090 0.000229 0.328609 18 1 0 3.421185 0.000260 -0.002028 19 1 0 2.203757 0.000422 1.412613 20 6 0 -0.644058 0.726338 1.440659 21 6 0 -0.643703 -0.725798 1.440853 22 1 0 -0.110249 1.234390 2.239443 23 1 0 -0.109621 -1.233392 2.239742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.782190 0.000000 3 C 2.401705 3.086590 0.000000 4 H 2.393919 3.710968 1.069043 0.000000 5 C 3.086999 2.401229 1.351904 2.247415 0.000000 6 H 3.711416 2.393730 2.247401 2.890726 1.069048 7 H 3.852722 1.088491 3.747778 4.465115 2.721972 8 H 1.088489 3.852715 2.722680 2.397787 3.748348 9 C 2.560574 1.504522 3.187325 3.380933 2.841281 10 H 3.339953 2.172046 3.298076 3.416200 2.783759 11 H 3.271355 2.105043 4.284287 4.428568 3.912481 12 C 1.504520 2.560601 2.841311 2.640082 3.187314 13 H 2.172025 3.339692 2.783367 2.231658 3.297648 14 H 2.105089 3.271716 3.912556 3.618749 4.284325 15 O 3.872239 2.915029 2.264914 3.318962 1.405139 16 O 2.915473 3.871785 1.405122 2.065978 2.264903 17 C 3.765943 3.765489 2.288794 3.256322 2.288796 18 H 4.767889 4.767431 3.013529 3.880213 3.013539 19 H 3.755525 3.755140 2.975006 3.910881 2.975004 20 C 1.351120 2.421901 2.820434 3.259418 3.149303 21 C 2.421920 1.351125 3.149090 3.849737 2.820237 22 H 2.135252 3.380105 3.428643 3.880983 3.884843 23 H 3.380119 2.135261 3.884522 4.711020 3.428340 6 7 8 9 10 6 H 0.000000 7 H 2.397309 0.000000 8 H 4.465665 4.909309 0.000000 9 C 2.640245 2.205602 3.527021 0.000000 10 H 2.232158 2.482982 4.186236 1.105359 0.000000 11 H 3.618974 2.595782 4.219354 1.114162 1.762914 12 C 3.381008 3.527020 2.205578 1.543038 2.188989 13 H 3.415839 4.185901 2.483040 2.188995 2.313528 14 H 4.428624 4.219683 2.595641 2.172485 2.884806 15 O 2.065993 2.990679 4.517506 3.873803 3.966128 16 O 3.318933 4.516875 2.991430 4.313675 4.596780 17 C 3.256314 4.126673 4.127361 4.650631 4.927377 18 H 3.880170 5.010163 5.010888 5.625236 5.777102 19 H 3.910923 4.161988 4.162559 4.821574 5.307519 20 C 3.850058 3.418005 2.133954 2.912585 3.830295 21 C 3.259474 2.133967 3.418008 2.498517 3.363226 22 H 4.711417 4.284121 2.497698 3.997658 4.907591 23 H 3.880949 2.497722 4.284113 3.489067 4.286552 11 12 13 14 15 11 H 0.000000 12 C 2.172481 0.000000 13 H 2.885126 1.105364 0.000000 14 H 2.254211 1.114156 1.762905 0.000000 15 O 4.840730 4.313728 4.596408 5.356873 0.000000 16 O 5.356673 3.873838 3.965776 4.840916 2.334056 17 C 5.640679 4.650691 4.927024 5.640944 1.456218 18 H 6.644448 5.625283 5.776714 6.644670 2.078789 19 H 5.689126 4.821659 5.307234 5.689508 2.082996 20 C 3.520920 2.498566 3.363123 3.020984 3.463717 21 C 3.020620 2.912674 3.830122 3.521428 2.933660 22 H 4.559517 3.489114 4.286466 3.902601 3.907662 23 H 3.902243 3.997748 4.907385 4.560088 3.083334 16 17 18 19 20 16 O 0.000000 17 C 1.456223 0.000000 18 H 2.078793 1.097103 0.000000 19 H 2.082991 1.097460 1.866371 0.000000 20 C 2.933854 3.298355 4.374327 2.939012 0.000000 21 C 3.463417 3.298077 4.374058 2.938745 1.452136 22 H 3.083708 3.369177 4.360997 2.749718 1.086796 23 H 3.907206 3.368685 4.360507 2.749210 2.182819 21 22 23 21 C 0.000000 22 H 2.182809 0.000000 23 H 1.086793 2.467781 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056593 1.0502302 0.9696347 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8902233593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 0.000044 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) = -0.255565802963E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-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 -0.014618206 0.004798492 0.010877296 2 6 -0.014633124 -0.004805152 0.010893119 3 6 0.013959258 -0.000813820 -0.013849236 4 1 0.000172746 0.000129863 0.000106468 5 6 0.013969516 0.000815040 -0.013861468 6 1 0.000171977 -0.000129777 0.000107277 7 1 -0.001587662 -0.000476446 0.001053336 8 1 -0.001587413 0.000476029 0.001052559 9 6 -0.001854928 -0.000151681 0.001440910 10 1 0.000853018 0.000065342 0.000214531 11 1 -0.000542690 0.000110225 -0.000988640 12 6 -0.001851811 0.000150206 0.001443665 13 1 0.000851814 -0.000064739 0.000215233 14 1 -0.000541351 -0.000110855 -0.000986687 15 8 0.002552003 -0.000346226 0.000683696 16 8 0.002553696 0.000349556 0.000688898 17 6 0.001692758 0.000001075 0.000914783 18 1 0.000169595 0.000000135 0.000149554 19 1 0.000053828 -0.000000242 0.000054693 20 6 -0.000508316 0.001210379 0.000169602 21 6 -0.000508337 -0.001208132 0.000171712 22 1 0.000616469 -0.000146097 -0.000275500 23 1 0.000617159 0.000146824 -0.000275798 ------------------------------------------------------------------- Cartesian Forces: Max 0.014633124 RMS 0.004711443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001393 at pt 34 Maximum DWI gradient std dev = 0.003064132 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.80444 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138438 1.395549 0.377375 2 6 0 -1.137800 -1.395499 0.377745 3 6 0 0.691278 0.674991 -1.063567 4 1 0 0.208157 1.446763 -1.623089 5 6 0 0.691383 -0.675316 -1.063314 6 1 0 0.208498 -1.447351 -1.622683 7 1 0 -0.959536 -2.460123 0.238270 8 1 0 -0.960636 2.460214 0.237640 9 6 0 -2.123404 -0.771958 -0.571824 10 1 0 -1.997603 -1.156567 -1.600650 11 1 0 -3.129283 -1.126439 -0.249293 12 6 0 -2.123565 0.771329 -0.572243 13 1 0 -1.997390 1.155413 -1.601224 14 1 0 -3.129653 1.125785 -0.250357 15 8 0 1.719917 -1.167184 -0.242287 16 8 0 1.719711 1.167322 -0.242715 17 6 0 2.376760 0.000230 0.329511 18 1 0 3.423224 0.000262 -0.000158 19 1 0 2.204299 0.000419 1.413256 20 6 0 -0.644562 0.727418 1.440852 21 6 0 -0.644207 -0.726875 1.441048 22 1 0 -0.103507 1.232903 2.236580 23 1 0 -0.102872 -1.231897 2.236877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.791048 0.000000 3 C 2.437904 3.116061 0.000000 4 H 2.412010 3.727384 1.068692 0.000000 5 C 3.116458 2.437463 1.350307 2.247237 0.000000 6 H 3.727808 2.411829 2.247226 2.894114 1.068695 7 H 3.862326 1.088418 3.774772 4.482401 2.757751 8 H 1.088417 3.862324 2.758438 2.419808 3.775341 9 C 2.563049 1.503962 3.202797 3.385861 2.859008 10 H 3.341263 2.170345 3.297445 3.412214 2.784058 11 H 3.273621 2.105130 4.301729 4.432514 3.932382 12 C 1.503961 2.563075 2.859024 2.645263 3.202790 13 H 2.170326 3.341013 2.783669 2.224814 3.297031 14 H 2.105173 3.273967 3.932434 3.623312 4.301765 15 O 3.888673 2.933107 2.264113 3.320354 1.404956 16 O 2.933533 3.888238 1.404943 2.065990 2.264102 17 C 3.782304 3.781867 2.288409 3.256983 2.288409 18 H 4.785198 4.784757 3.008260 3.881098 3.008265 19 H 3.767404 3.767028 2.979753 3.910995 2.979754 20 C 1.349554 2.424924 2.838895 3.260723 3.165953 21 C 2.424943 1.349558 3.165729 3.852293 2.838713 22 H 2.134053 3.381351 3.440046 3.878133 3.893900 23 H 3.381363 2.134061 3.893561 4.708640 3.439751 6 7 8 9 10 6 H 0.000000 7 H 2.419330 0.000000 8 H 4.482940 4.920337 0.000000 9 C 2.645417 2.204710 3.529051 0.000000 10 H 2.225292 2.481627 4.187567 1.105546 0.000000 11 H 3.623530 2.593113 4.219504 1.114215 1.762887 12 C 3.385925 3.529048 2.204687 1.543287 2.188669 13 H 3.411859 4.187240 2.481690 2.188676 2.311980 14 H 4.432557 4.219822 2.592967 2.171936 2.883393 15 O 2.066004 3.013651 4.535826 3.877617 3.957931 16 O 3.320331 4.535203 3.014394 4.317251 4.589431 17 C 3.256978 4.146387 4.147068 4.654047 4.919223 18 H 3.881060 5.031791 5.032508 5.629228 5.769332 19 H 3.911034 4.176686 4.177257 4.823497 5.298890 20 C 3.852607 3.421378 2.133121 2.913068 3.825030 21 C 3.260773 2.133133 3.421382 2.498342 3.356821 22 H 4.709037 4.285379 2.497343 3.998323 4.901174 23 H 3.878089 2.497367 4.285369 3.490401 4.280455 11 12 13 14 15 11 H 0.000000 12 C 2.171932 0.000000 13 H 2.883704 1.105551 0.000000 14 H 2.252224 1.114209 1.762878 0.000000 15 O 4.849376 4.317298 4.589067 5.364336 0.000000 16 O 5.364152 3.877650 3.957591 4.849548 2.334506 17 C 5.649858 4.654103 4.918879 5.650106 1.456451 18 H 6.653334 5.629271 5.768955 6.653540 2.079137 19 H 5.699208 4.823579 5.298612 5.699570 2.082966 20 C 3.530894 2.498386 3.356717 3.032254 3.466011 21 C 3.031914 2.913152 3.824857 3.531379 2.935400 22 H 4.571802 3.490440 4.280367 3.918404 3.902574 23 H 3.918076 3.998408 4.900966 4.572352 3.077824 16 17 18 19 20 16 O 0.000000 17 C 1.456455 0.000000 18 H 2.079139 1.097164 0.000000 19 H 2.082961 1.097382 1.866418 0.000000 20 C 2.935591 3.300343 4.376316 2.940288 0.000000 21 C 3.465711 3.300066 4.376048 2.940020 1.454293 22 H 3.078202 3.362755 4.354335 2.742781 1.086940 23 H 3.902106 3.362254 4.353836 2.742260 2.183116 21 22 23 21 C 0.000000 22 H 2.183108 0.000000 23 H 1.086938 2.464800 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978785 1.0444920 0.9653505 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4483494650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 0.000056 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) = -0.284985248315E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.61D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013593321 0.004087421 0.010014153 2 6 -0.013606221 -0.004093001 0.010027658 3 6 0.013029515 -0.000547708 -0.012742377 4 1 0.000332492 0.000091658 -0.000095188 5 6 0.013037321 0.000548566 -0.012752242 6 1 0.000331931 -0.000091563 -0.000094626 7 1 -0.001637413 -0.000449273 0.001095896 8 1 -0.001637022 0.000448802 0.001095041 9 6 -0.002092764 -0.000135042 0.001471872 10 1 0.000829761 0.000076875 0.000227005 11 1 -0.000518556 0.000078045 -0.000970966 12 6 -0.002089591 0.000133370 0.001474368 13 1 0.000828719 -0.000076352 0.000227644 14 1 -0.000517343 -0.000078658 -0.000969232 15 8 0.002702295 -0.000231084 0.000412141 16 8 0.002703204 0.000234283 0.000417234 17 6 0.001656751 0.000000886 0.000895523 18 1 0.000172670 0.000000143 0.000165937 19 1 0.000038351 -0.000000215 0.000051756 20 6 -0.000489884 0.000892646 0.000255523 21 6 -0.000490573 -0.000890406 0.000257326 22 1 0.000504592 -0.000116804 -0.000232101 23 1 0.000505084 0.000117413 -0.000232346 ------------------------------------------------------------------- Cartesian Forces: Max 0.013606221 RMS 0.004368056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000799 at pt 34 Maximum DWI gradient std dev = 0.002547010 at pt 71 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 2.06226 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152449 1.399558 0.387663 2 6 0 -1.151823 -1.399515 0.388046 3 6 0 0.704738 0.674403 -1.076608 4 1 0 0.212946 1.448012 -1.625386 5 6 0 0.704851 -0.674727 -1.076365 6 1 0 0.213281 -1.448601 -1.624975 7 1 0 -0.980410 -2.465688 0.252265 8 1 0 -0.981505 2.465774 0.251624 9 6 0 -2.125714 -0.772069 -0.570247 10 1 0 -1.987244 -1.155633 -1.598067 11 1 0 -3.136102 -1.125773 -0.261294 12 6 0 -2.125872 0.771439 -0.570663 13 1 0 -1.987043 1.154485 -1.598633 14 1 0 -3.136456 1.125110 -0.262338 15 8 0 1.722144 -1.167339 -0.242060 16 8 0 1.721939 1.167479 -0.242483 17 6 0 2.378506 0.000230 0.330457 18 1 0 3.425440 0.000263 0.002062 19 1 0 2.204655 0.000416 1.413902 20 6 0 -0.645090 0.728267 1.441148 21 6 0 -0.644737 -0.727722 1.441346 22 1 0 -0.097638 1.231645 2.234016 23 1 0 -0.096997 -1.230632 2.234310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.799073 0.000000 3 C 2.473678 3.145341 0.000000 4 H 2.432902 3.744985 1.068404 0.000000 5 C 3.145727 2.473268 1.349131 2.247091 0.000000 6 H 3.745388 2.432729 2.247083 2.896613 1.068407 7 H 3.871442 1.088368 3.803394 4.501858 2.795157 8 H 1.088368 3.871444 2.795823 2.446572 3.803959 9 C 2.565307 1.503489 3.218718 3.392847 2.877105 10 H 3.342007 2.168422 3.296623 3.408893 2.784029 11 H 3.276175 2.105692 4.319424 4.438607 3.952303 12 C 1.503488 2.565333 2.877108 2.653349 3.218715 13 H 2.168404 3.341765 2.783644 2.219645 3.296221 14 H 2.105733 3.276507 3.952335 3.630518 4.319456 15 O 3.904970 2.951377 2.263537 3.321345 1.404855 16 O 2.951787 3.904553 1.404843 2.065957 2.263527 17 C 3.798556 3.798134 2.288196 3.257460 2.288195 18 H 4.802476 4.802052 3.003367 3.881325 3.003369 19 H 3.779009 3.778641 2.984400 3.911484 2.984403 20 C 1.348286 2.427603 2.857277 3.264642 3.182547 21 C 2.427621 1.348288 3.182315 3.856719 2.857108 22 H 2.133035 3.382590 3.451747 3.877919 3.903443 23 H 3.382600 2.133042 3.903091 4.708338 3.451458 6 7 8 9 10 6 H 0.000000 7 H 2.446097 0.000000 8 H 4.502384 4.931463 0.000000 9 C 2.653496 2.203768 3.531050 0.000000 10 H 2.220104 2.480663 4.188968 1.105762 0.000000 11 H 3.630730 2.589619 4.219547 1.114200 1.762875 12 C 3.392902 3.531046 2.203748 1.543508 2.188237 13 H 3.408543 4.188649 2.480733 2.188245 2.310117 14 H 4.438638 4.219856 2.589469 2.171565 2.882126 15 O 2.065970 3.038728 4.555541 3.882005 3.949488 16 O 3.321326 4.554928 3.039460 4.321309 4.581757 17 C 3.257457 4.167635 4.168308 4.657866 4.910702 18 H 3.881292 5.055199 5.055906 5.633769 5.761394 19 H 3.911520 4.192339 4.192910 4.825523 5.289652 20 C 3.857027 3.424505 2.132386 2.913583 3.819330 21 C 3.264687 2.132397 3.424510 2.498353 3.350144 22 H 4.708736 4.286829 2.496833 3.998982 4.894340 23 H 3.877868 2.496855 4.286819 3.491634 4.273847 11 12 13 14 15 11 H 0.000000 12 C 2.171562 0.000000 13 H 2.882427 1.105766 0.000000 14 H 2.250883 1.114194 1.762866 0.000000 15 O 4.858462 4.321350 4.581399 5.372312 0.000000 16 O 5.372142 3.882035 3.949158 4.858620 2.334818 17 C 5.659412 4.657918 4.910367 5.659644 1.456641 18 H 6.662668 5.633808 5.761026 6.662858 2.079449 19 H 5.709489 4.825602 5.289382 5.709832 2.082949 20 C 3.541315 2.498392 3.350039 3.044052 3.468473 21 C 3.043735 2.913662 3.819156 3.541778 2.937557 22 H 4.584349 3.491668 4.273757 3.934152 3.898421 23 H 3.933852 3.999061 4.894129 4.584876 3.073384 16 17 18 19 20 16 O 0.000000 17 C 1.456644 0.000000 18 H 2.079450 1.097230 0.000000 19 H 2.082945 1.097304 1.866442 0.000000 20 C 2.937745 3.302393 4.378375 2.941352 0.000000 21 C 3.468172 3.302118 4.378109 2.941083 1.455990 22 H 3.073764 3.357262 4.348563 2.736615 1.087076 23 H 3.897944 3.356753 4.348057 2.736083 2.183300 21 22 23 21 C 0.000000 22 H 2.183292 0.000000 23 H 1.087073 2.462278 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902967 1.0385572 0.9609716 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9958628465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 0.000067 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) = -0.312322901031E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012525883 0.003396411 0.009145121 2 6 -0.012536912 -0.003400991 0.009156474 3 6 0.012055815 -0.000369177 -0.011572784 4 1 0.000446361 0.000063250 -0.000244496 5 6 0.012061542 0.000369806 -0.011580440 6 1 0.000445946 -0.000063160 -0.000244105 7 1 -0.001635863 -0.000406223 0.001101010 8 1 -0.001635380 0.000405731 0.001100127 9 6 -0.002248443 -0.000111152 0.001457848 10 1 0.000786105 0.000083146 0.000235688 11 1 -0.000483002 0.000049428 -0.000928346 12 6 -0.002245390 0.000109366 0.001460106 13 1 0.000785223 -0.000082701 0.000236258 14 1 -0.000481933 -0.000050017 -0.000926833 15 8 0.002805383 -0.000132227 0.000134050 16 8 0.002805634 0.000135173 0.000138989 17 6 0.001595889 0.000000725 0.000867652 18 1 0.000173076 0.000000143 0.000181809 19 1 0.000018289 -0.000000191 0.000047659 20 6 -0.000495032 0.000656782 0.000307640 21 6 -0.000496258 -0.000654618 0.000309153 22 1 0.000402264 -0.000090296 -0.000191195 23 1 0.000402571 0.000090791 -0.000191385 ------------------------------------------------------------------- Cartesian Forces: Max 0.012536912 RMS 0.004013517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002302660 at pt 71 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.32009 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166410 1.403135 0.397814 2 6 0 -1.165797 -1.403096 0.398209 3 6 0 0.718197 0.673965 -1.089400 4 1 0 0.219505 1.448916 -1.629535 5 6 0 0.718315 -0.674289 -1.089165 6 1 0 0.219834 -1.449504 -1.629120 7 1 0 -1.002732 -2.471157 0.267291 8 1 0 -1.003820 2.471236 0.266638 9 6 0 -2.128359 -0.772158 -0.568569 10 1 0 -1.976702 -1.154581 -1.595206 11 1 0 -3.142997 -1.125412 -0.273595 12 6 0 -2.128514 0.771526 -0.568982 13 1 0 -1.976512 1.153439 -1.595763 14 1 0 -3.143337 1.124742 -0.274621 15 8 0 1.724636 -1.167429 -0.242053 16 8 0 1.724430 1.167572 -0.242472 17 6 0 2.380319 0.000231 0.331449 18 1 0 3.427837 0.000265 0.004687 19 1 0 2.204740 0.000414 1.414540 20 6 0 -0.645676 0.728939 1.441530 21 6 0 -0.645325 -0.728391 1.441729 22 1 0 -0.092615 1.230609 2.231750 23 1 0 -0.091972 -1.229590 2.232042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.806232 0.000000 3 C 2.509032 3.174366 0.000000 4 H 2.456217 3.763613 1.068171 0.000000 5 C 3.174742 2.508649 1.348255 2.246956 0.000000 6 H 3.763998 2.456051 2.246950 2.898420 1.068172 7 H 3.879944 1.088339 3.833275 4.523139 2.833851 8 H 1.088339 3.879948 2.834495 2.477324 3.833834 9 C 2.567322 1.503086 3.235031 3.401659 2.895541 10 H 3.342247 2.166341 3.295740 3.406274 2.783860 11 H 3.278908 2.106596 4.337294 4.446589 3.972203 12 C 1.503086 2.567346 2.895534 2.663986 3.235028 13 H 2.166324 3.342014 2.783479 2.216063 3.295349 14 H 2.106634 3.279227 3.972217 3.639998 4.337320 15 O 3.921145 2.969861 2.263106 3.322016 1.404802 16 O 2.970255 3.920743 1.404792 2.065890 2.263097 17 C 3.814687 3.814279 2.288096 3.257801 2.288096 18 H 4.819720 4.819311 2.998841 3.881066 2.998841 19 H 3.790253 3.789893 2.988846 3.912252 2.988850 20 C 1.347237 2.429942 2.875549 3.270833 3.199053 21 C 2.429958 1.347239 3.198814 3.862805 2.875390 22 H 2.132164 3.383784 3.463713 3.880026 3.913403 23 H 3.383793 2.132170 3.913039 4.709904 3.463429 6 7 8 9 10 6 H 0.000000 7 H 2.476856 0.000000 8 H 4.523652 4.942393 0.000000 9 C 2.664128 2.202792 3.532954 0.000000 10 H 2.216507 2.480098 4.190408 1.105998 0.000000 11 H 3.640208 2.585405 4.219456 1.114130 1.762881 12 C 3.401706 3.532949 2.202774 1.543684 2.187709 13 H 3.405930 4.190097 2.480173 2.187718 2.308020 14 H 4.446608 4.219756 2.585254 2.171362 2.881023 15 O 2.065901 3.065562 4.576365 3.886956 3.940951 16 O 3.322001 4.575764 3.066282 4.325839 4.573912 17 C 3.257800 4.190097 4.190759 4.662060 4.901962 18 H 3.881036 5.080042 5.080738 5.638846 5.753466 19 H 3.912285 4.208648 4.209216 4.827561 5.279872 20 C 3.863108 3.427380 2.131722 2.914127 3.813272 21 C 3.270874 2.131731 3.427385 2.498521 3.343229 22 H 4.710302 4.288412 2.496220 3.999639 4.887178 23 H 3.879968 2.496241 4.288402 3.492784 4.266810 11 12 13 14 15 11 H 0.000000 12 C 2.171360 0.000000 13 H 2.881315 1.106002 0.000000 14 H 2.250154 1.114126 1.762873 0.000000 15 O 4.867916 4.325875 4.573560 5.380731 0.000000 16 O 5.380576 3.886983 3.940631 4.868062 2.335001 17 C 5.669230 4.662108 4.901634 5.669446 1.456797 18 H 6.672365 5.638881 5.753107 6.672540 2.079732 19 H 5.719753 4.827636 5.279608 5.720079 2.082944 20 C 3.552025 2.498555 3.343123 3.056164 3.471173 21 C 3.055868 2.914200 3.813096 3.552467 2.940169 22 H 4.597001 3.492813 4.266718 3.949684 3.895214 23 H 3.949408 3.999713 4.886963 4.597506 3.070028 16 17 18 19 20 16 O 0.000000 17 C 1.456798 0.000000 18 H 2.079733 1.097300 0.000000 19 H 2.082941 1.097230 1.866454 0.000000 20 C 2.940352 3.304534 4.380525 2.942168 0.000000 21 C 3.470872 3.304260 4.380260 2.941898 1.457330 22 H 3.070408 3.352667 4.343633 2.731127 1.087197 23 H 3.894730 3.352154 4.343122 2.730587 2.183422 21 22 23 21 C 0.000000 22 H 2.183415 0.000000 23 H 1.087195 2.460199 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829630 1.0324458 0.9565058 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5359213888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000134 0.000000 0.000030 Rot= 1.000000 0.000000 0.000076 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) = -0.337526143659E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011467714 0.002763302 0.008300048 2 6 -0.011477061 -0.002767010 0.008309488 3 6 0.011081570 -0.000249808 -0.010408719 4 1 0.000520706 0.000043115 -0.000346590 5 6 0.011085633 0.000250311 -0.010414461 6 1 0.000520386 -0.000043036 -0.000346307 7 1 -0.001592891 -0.000353638 0.001076197 8 1 -0.001592359 0.000353156 0.001075325 9 6 -0.002334667 -0.000085609 0.001411929 10 1 0.000727962 0.000084594 0.000240653 11 1 -0.000441823 0.000026711 -0.000868578 12 6 -0.002331846 0.000083792 0.001413971 13 1 0.000727229 -0.000084219 0.000241155 14 1 -0.000440901 -0.000027266 -0.000867284 15 8 0.002876082 -0.000055476 -0.000134809 16 8 0.002875804 0.000058091 -0.000130090 17 6 0.001517245 0.000000594 0.000834908 18 1 0.000171377 0.000000144 0.000197029 19 1 -0.000004692 -0.000000172 0.000042791 20 6 -0.000522024 0.000483564 0.000340616 21 6 -0.000523658 -0.000481533 0.000341888 22 1 0.000312750 -0.000067570 -0.000154514 23 1 0.000312892 0.000067962 -0.000154646 ------------------------------------------------------------------- Cartesian Forces: Max 0.011477061 RMS 0.003664633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002270176 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57793 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180332 1.406281 0.407837 2 6 0 -1.179729 -1.406247 0.408244 3 6 0 0.731659 0.673636 -1.101918 4 1 0 0.227590 1.449559 -1.635249 5 6 0 0.731782 -0.673958 -1.101689 6 1 0 0.227916 -1.450145 -1.634829 7 1 0 -1.026195 -2.476403 0.283130 8 1 0 -1.027276 2.476475 0.282464 9 6 0 -2.131319 -0.772223 -0.566806 10 1 0 -1.966134 -1.153456 -1.592066 11 1 0 -3.149913 -1.125318 -0.286034 12 6 0 -2.131470 0.771588 -0.567217 13 1 0 -1.965954 1.152317 -1.592615 14 1 0 -3.150238 1.124639 -0.287042 15 8 0 1.727412 -1.167465 -0.242293 16 8 0 1.727206 1.167611 -0.242707 17 6 0 2.382192 0.000232 0.332490 18 1 0 3.430419 0.000267 0.007775 19 1 0 2.204474 0.000411 1.415162 20 6 0 -0.646359 0.729470 1.441992 21 6 0 -0.646009 -0.728920 1.442194 22 1 0 -0.088397 1.229778 2.229774 23 1 0 -0.087752 -1.228754 2.230065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.812528 0.000000 3 C 2.543981 3.203108 0.000000 4 H 2.481596 3.783125 1.067981 0.000000 5 C 3.203474 2.543623 1.347594 2.246824 0.000000 6 H 3.783493 2.481439 2.246820 2.899704 1.067982 7 H 3.887743 1.088329 3.864085 4.545913 2.873502 8 H 1.088329 3.887749 2.874125 2.511348 3.864634 9 C 2.569083 1.502741 3.251692 3.412087 2.914293 10 H 3.342058 2.164157 3.294935 3.404405 2.783727 11 H 3.281722 2.107740 4.355284 4.456220 3.992063 12 C 1.502741 2.569105 2.914277 2.676846 3.251689 13 H 2.164141 3.341831 2.783350 2.214002 3.294551 14 H 2.107774 3.282029 3.992062 3.651433 4.355305 15 O 3.937235 2.988593 2.262771 3.322440 1.404774 16 O 2.988971 3.936846 1.404766 2.065796 2.262763 17 C 3.830696 3.830301 2.288069 3.258045 2.288068 18 H 4.836936 4.836540 2.994686 3.880475 2.994684 19 H 3.801064 3.800711 2.993009 3.913196 2.993014 20 C 1.346357 2.431956 2.893705 3.278983 3.215462 21 C 2.431970 1.346358 3.215219 3.870349 2.893556 22 H 2.131415 3.384909 3.475911 3.884142 3.923717 23 H 3.384916 2.131420 3.923344 4.713115 3.475632 6 7 8 9 10 6 H 0.000000 7 H 2.510889 0.000000 8 H 4.546413 4.952878 0.000000 9 C 2.676984 2.201799 3.534715 0.000000 10 H 2.214432 2.479926 4.191863 1.106247 0.000000 11 H 3.651641 2.580611 4.219205 1.114020 1.762907 12 C 3.412125 3.534709 2.201782 1.543811 2.187109 13 H 3.404065 4.191560 2.480006 2.187118 2.305773 14 H 4.456228 4.219497 2.580459 2.171301 2.880087 15 O 2.065807 3.093823 4.598041 3.892472 3.932476 16 O 3.322427 4.597452 3.094528 4.330845 4.566058 17 C 3.258044 4.213462 4.214114 4.666605 4.893143 18 H 3.880448 5.105989 5.106672 5.644450 5.745725 19 H 3.913227 4.225320 4.225885 4.829520 5.269611 20 C 3.870647 3.429994 2.131110 2.914697 3.806931 21 C 3.279021 2.131118 3.430000 2.498820 3.336119 22 H 4.713513 4.290066 2.495549 4.000300 4.879771 23 H 3.884079 2.495568 4.290056 3.493862 4.259422 11 12 13 14 15 11 H 0.000000 12 C 2.171300 0.000000 13 H 2.880370 1.106251 0.000000 14 H 2.249957 1.114016 1.762900 0.000000 15 O 4.877703 4.330875 4.565711 5.389547 0.000000 16 O 5.389405 3.892496 3.932164 4.877836 2.335076 17 C 5.679227 4.666649 4.892822 5.679428 1.456925 18 H 6.682367 5.644481 5.745373 6.682528 2.079992 19 H 5.729816 4.829591 5.269353 5.730125 2.082950 20 C 3.562878 2.498850 3.336011 3.068409 3.474186 21 C 3.068132 2.914764 3.806753 3.563299 2.943288 22 H 4.609626 3.493887 4.259328 3.964883 3.892950 23 H 3.964629 4.000368 4.879551 4.610110 3.067757 16 17 18 19 20 16 O 0.000000 17 C 1.456926 0.000000 18 H 2.079992 1.097369 0.000000 19 H 2.082947 1.097160 1.866461 0.000000 20 C 2.943466 3.306797 4.382788 2.942702 0.000000 21 C 3.473885 3.306525 4.382526 2.942433 1.458391 22 H 3.068134 3.348922 4.339475 2.726205 1.087304 23 H 3.892459 3.348405 4.338962 2.725659 2.183516 21 22 23 21 C 0.000000 22 H 2.183510 0.000000 23 H 1.087302 2.458532 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8759033 1.0261705 0.9519539 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0705535783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 0.000084 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) = -0.360616642186E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.47D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-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 -0.010446100 0.002206412 0.007494931 2 6 -0.010453975 -0.002209392 0.007502718 3 6 0.010132461 -0.000169679 -0.009291435 4 1 0.000563196 0.000029273 -0.000409687 5 6 0.010135227 0.000170122 -0.009295583 6 1 0.000562937 -0.000029206 -0.000409468 7 1 -0.001518442 -0.000297056 0.001028897 8 1 -0.001517896 0.000296605 0.001028066 9 6 -0.002365384 -0.000062334 0.001346527 10 1 0.000660629 0.000082134 0.000242112 11 1 -0.000399078 0.000010347 -0.000798085 12 6 -0.002362855 0.000060561 0.001348358 13 1 0.000660030 -0.000081821 0.000242549 14 1 -0.000398296 -0.000010860 -0.000796995 15 8 0.002924371 -0.000001490 -0.000384243 16 8 0.002923691 0.000003749 -0.000379797 17 6 0.001426742 0.000000491 0.000799971 18 1 0.000168006 0.000000140 0.000211403 19 1 -0.000029025 -0.000000154 0.000037440 20 6 -0.000568861 0.000356918 0.000363419 21 6 -0.000570775 -0.000355063 0.000364506 22 1 0.000236695 -0.000048982 -0.000122765 23 1 0.000236701 0.000049285 -0.000122839 ------------------------------------------------------------------- Cartesian Forces: Max 0.010453975 RMS 0.003330899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002385997 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.83578 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194219 1.409012 0.417740 2 6 0 -1.193627 -1.408981 0.418156 3 6 0 0.745131 0.673384 -1.114146 4 1 0 0.236993 1.450007 -1.642265 5 6 0 0.745257 -0.673707 -1.113922 6 1 0 0.237314 -1.450593 -1.641842 7 1 0 -1.050508 -2.481328 0.299576 8 1 0 -1.051579 2.481393 0.298897 9 6 0 -2.134579 -0.772263 -0.564967 10 1 0 -1.955685 -1.152296 -1.588647 11 1 0 -3.156818 -1.125439 -0.298466 12 6 0 -2.134727 0.771626 -0.565376 13 1 0 -1.955514 1.151162 -1.589188 14 1 0 -3.157130 1.124751 -0.299458 15 8 0 1.730501 -1.167459 -0.242804 16 8 0 1.730294 1.167607 -0.243214 17 6 0 2.384116 0.000233 0.333585 18 1 0 3.433191 0.000270 0.011393 19 1 0 2.203776 0.000409 1.415758 20 6 0 -0.647181 0.729892 1.442537 21 6 0 -0.646834 -0.729340 1.442739 22 1 0 -0.084936 1.229132 2.228074 23 1 0 -0.084291 -1.228103 2.228364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817993 0.000000 3 C 2.578547 3.231560 0.000000 4 H 2.508719 3.803396 1.067829 0.000000 5 C 3.231915 2.578209 1.347091 2.246695 0.000000 6 H 3.803749 2.508568 2.246692 2.900601 1.067829 7 H 3.894786 1.088334 3.895528 4.569880 2.913802 8 H 1.088334 3.894793 2.914405 2.547996 3.896066 9 C 2.570593 1.502442 3.268673 3.423947 2.933346 10 H 3.341514 2.161915 3.294339 3.403336 2.783792 11 H 3.284537 2.109043 4.373363 4.467289 4.011884 12 C 1.502442 2.570613 2.933323 2.691644 3.268669 13 H 2.161901 3.341292 2.783419 2.213416 3.293962 14 H 2.109075 3.284831 4.011869 3.664559 4.373377 15 O 3.953291 3.007611 2.262498 3.322678 1.404757 16 O 3.007975 3.952914 1.404750 2.065682 2.262491 17 C 3.846587 3.846204 2.288084 3.258216 2.288084 18 H 4.854132 4.853750 2.990917 3.879692 2.990914 19 H 3.811375 3.811029 2.996824 3.914215 2.996830 20 C 1.345609 2.433668 2.911761 3.288819 3.231788 21 C 2.433681 1.345610 3.231542 3.879170 2.911620 22 H 2.130770 3.385948 3.488309 3.889981 3.934330 23 H 3.385953 2.130774 3.933951 4.717761 3.488034 6 7 8 9 10 6 H 0.000000 7 H 2.547548 0.000000 8 H 4.570364 4.962721 0.000000 9 C 2.691778 2.200806 3.536302 0.000000 10 H 2.213833 2.480132 4.193319 1.106502 0.000000 11 H 3.664767 2.575389 4.218780 1.113879 1.762954 12 C 3.423977 3.536295 2.200791 1.543889 2.186461 13 H 3.402998 4.193023 2.480217 2.186471 2.303457 14 H 4.467286 4.219064 2.575238 2.171351 2.879309 15 O 2.065691 3.123209 4.620339 3.898565 3.924218 16 O 3.322668 4.619762 3.123897 4.336342 4.558353 17 C 3.258216 4.237445 4.238085 4.671483 4.884380 18 H 3.879668 5.132731 5.133400 5.650581 5.738338 19 H 3.914244 4.242080 4.242641 4.831317 5.258926 20 C 3.879464 3.432341 2.130541 2.915287 3.800380 21 C 3.288855 2.130549 3.432346 2.499223 3.328856 22 H 4.718159 4.291730 2.494852 4.000963 4.872192 23 H 3.889914 2.494869 4.291719 3.494878 4.251757 11 12 13 14 15 11 H 0.000000 12 C 2.171351 0.000000 13 H 2.879584 1.106506 0.000000 14 H 2.250190 1.113875 1.762947 0.000000 15 O 4.887816 4.336368 4.558010 5.398738 0.000000 16 O 5.398608 3.898586 3.923913 4.887935 2.335066 17 C 5.689338 4.671523 4.884064 5.689525 1.457032 18 H 6.692641 5.650607 5.737992 6.692789 2.080231 19 H 5.739518 4.831385 5.258672 5.739811 2.082963 20 C 3.573740 2.499250 3.328747 3.080634 3.477597 21 C 3.080375 2.915348 3.800199 3.574142 2.946986 22 H 4.622106 3.494899 4.251662 3.979660 3.891619 23 H 3.979426 4.001024 4.871969 4.622569 3.066565 16 17 18 19 20 16 O 0.000000 17 C 1.457032 0.000000 18 H 2.080231 1.097436 0.000000 19 H 2.082961 1.097098 1.866468 0.000000 20 C 2.947157 3.309220 4.385197 2.942927 0.000000 21 C 3.477295 3.308951 4.384938 2.942659 1.459232 22 H 3.066938 3.345968 4.336011 2.721731 1.087395 23 H 3.891124 3.345450 4.335498 2.721180 2.183601 21 22 23 21 C 0.000000 22 H 2.183596 0.000000 23 H 1.087394 2.457235 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8691278 1.0197381 0.9473109 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6009039939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381662137366E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009474120 0.001731467 0.006737194 2 6 -0.009480725 -0.001733859 0.006743582 3 6 0.009223846 -0.000115510 -0.008244348 4 1 0.000581171 0.000019895 -0.000442498 5 6 0.009225637 0.000115932 -0.008247232 6 1 0.000580948 -0.000019840 -0.000442315 7 1 -0.001421734 -0.000240885 0.000965762 8 1 -0.001421197 0.000240481 0.000964991 9 6 -0.002353662 -0.000043420 0.001272102 10 1 0.000588520 0.000076917 0.000240385 11 1 -0.000357396 -0.000000389 -0.000721830 12 6 -0.002351452 0.000041748 0.001273725 13 1 0.000588039 -0.000076655 0.000240761 14 1 -0.000356741 -0.000000076 -0.000720922 15 8 0.002956016 0.000032287 -0.000608198 16 8 0.002955055 -0.000030380 -0.000604078 17 6 0.001329329 0.000000415 0.000764682 18 1 0.000163281 0.000000136 0.000224664 19 1 -0.000053355 -0.000000139 0.000031812 20 6 -0.000632799 0.000264440 0.000381279 21 6 -0.000634881 -0.000262793 0.000382241 22 1 0.000173161 -0.000034434 -0.000095869 23 1 0.000173060 0.000034662 -0.000095888 ------------------------------------------------------------------- Cartesian Forces: Max 0.009480725 RMS 0.003017316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002591754 at pt 71 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09362 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208076 1.411351 0.427522 2 6 0 -1.207493 -1.411324 0.427947 3 6 0 0.758618 0.673191 -1.126079 4 1 0 0.247535 1.450314 -1.650360 5 6 0 0.758745 -0.673513 -1.125859 6 1 0 0.247852 -1.450899 -1.649933 7 1 0 -1.075394 -2.485859 0.316438 8 1 0 -1.076456 2.485918 0.315746 9 6 0 -2.138130 -0.772281 -0.563055 10 1 0 -1.945491 -1.151136 -1.584952 11 1 0 -3.163697 -1.125725 -0.310758 12 6 0 -2.138275 0.771641 -0.563462 13 1 0 -1.945327 1.150005 -1.585486 14 1 0 -3.163998 1.125028 -0.311736 15 8 0 1.733932 -1.167423 -0.243609 16 8 0 1.733724 1.167573 -0.244014 17 6 0 2.386085 0.000233 0.334737 18 1 0 3.436159 0.000272 0.015608 19 1 0 2.202569 0.000407 1.416322 20 6 0 -0.648192 0.730226 1.443170 21 6 0 -0.647848 -0.729671 1.443374 22 1 0 -0.082191 1.228643 2.226637 23 1 0 -0.081549 -1.227611 2.226927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.822676 0.000000 3 C 2.612746 3.259723 0.000000 4 H 2.537304 3.824321 1.067706 0.000000 5 C 3.260067 2.612426 1.346705 2.246570 0.000000 6 H 3.824660 2.537160 2.246567 2.901213 1.067706 7 H 3.901051 1.088352 3.927347 4.594768 2.954469 8 H 1.088352 3.901058 2.955052 2.586697 3.927874 9 C 2.571866 1.502181 3.285960 3.437085 2.952692 10 H 3.340684 2.159653 3.294076 3.403113 2.784203 11 H 3.287289 2.110447 4.391515 4.479622 4.031680 12 C 1.502181 2.571883 2.952662 2.708141 3.285953 13 H 2.159639 3.340467 2.783833 2.214280 3.293704 14 H 2.110477 3.287571 4.031653 3.679168 4.391522 15 O 3.969371 3.026955 2.262267 3.322781 1.404742 16 O 3.027306 3.969005 1.404736 2.065553 2.262262 17 C 3.862364 3.861992 2.288123 3.258334 2.288123 18 H 4.871318 4.870948 2.987557 3.878839 2.987554 19 H 3.821124 3.820784 3.000239 3.915217 3.000246 20 C 1.344969 2.435104 2.929745 3.300117 3.248055 21 C 2.435116 1.344970 3.247808 3.889117 2.929610 22 H 2.130214 3.386889 3.500884 3.897301 3.945199 23 H 3.386893 2.130218 3.944816 4.723656 3.500613 6 7 8 9 10 6 H 0.000000 7 H 2.586260 0.000000 8 H 4.595238 4.971778 0.000000 9 C 2.708272 2.199834 3.537697 0.000000 10 H 2.214685 2.480694 4.194763 1.106758 0.000000 11 H 3.679374 2.569894 4.218180 1.113717 1.763021 12 C 3.437107 3.537690 2.199820 1.543922 2.185791 13 H 3.402777 4.194474 2.480782 2.185800 2.301141 14 H 4.479608 4.218457 2.569744 2.171485 2.878674 15 O 2.065561 3.153449 4.643066 3.905259 3.916328 16 O 3.322773 4.642501 3.154121 4.342358 4.550950 17 C 3.258334 4.261787 4.262415 4.676679 4.875798 18 H 3.878818 5.159986 5.160641 5.657242 5.731465 19 H 3.915243 4.258674 4.259230 4.832872 5.247866 20 C 3.889407 3.434419 2.130011 2.915885 3.793683 21 C 3.300151 2.130018 3.434424 2.499703 3.321486 22 H 4.724052 4.293348 2.494155 4.001620 4.864508 23 H 3.897231 2.494170 4.293337 3.495833 4.243884 11 12 13 14 15 11 H 0.000000 12 C 2.171485 0.000000 13 H 2.878941 1.106761 0.000000 14 H 2.250753 1.113713 1.763015 0.000000 15 O 4.898267 4.342380 4.550611 5.408299 0.000000 16 O 5.408180 3.905276 3.916028 4.898375 2.334996 17 C 5.699520 4.676715 4.875486 5.699694 1.457123 18 H 6.703170 5.657265 5.731124 6.703305 2.080452 19 H 5.748721 4.832936 5.247616 5.749000 2.082982 20 C 3.584492 2.499726 3.321375 3.092708 3.481495 21 C 3.092464 2.915939 3.793498 3.584875 2.951341 22 H 4.634339 3.495852 4.243788 3.993946 3.891214 23 H 3.993728 4.001674 4.864280 4.634782 3.066454 16 17 18 19 20 16 O 0.000000 17 C 1.457124 0.000000 18 H 2.080452 1.097497 0.000000 19 H 2.082980 1.097043 1.866479 0.000000 20 C 2.951506 3.311850 4.387789 2.942821 0.000000 21 C 3.481193 3.311584 4.387534 2.942554 1.459898 22 H 3.066822 3.343750 4.333167 2.717592 1.087472 23 H 3.890716 3.343232 4.332655 2.717040 2.183686 21 22 23 21 C 0.000000 22 H 2.183681 0.000000 23 H 1.087471 2.456253 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626358 1.0131518 0.9425682 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1274603085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 0.000094 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) = -0.400759274925E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008557165 0.001336569 0.006029264 2 6 -0.008562688 -0.001338491 0.006034492 3 6 0.008364946 -0.000078624 -0.007279499 4 1 0.000580935 0.000013539 -0.000452848 5 6 0.008366031 0.000079040 -0.007281425 6 1 0.000580733 -0.000013492 -0.000452683 7 1 -0.001310772 -0.000188316 0.000892357 8 1 -0.001310261 0.000187965 0.000891659 9 6 -0.002310803 -0.000029472 0.001196539 10 1 0.000515082 0.000070077 0.000235816 11 1 -0.000318295 -0.000006722 -0.000643491 12 6 -0.002308907 0.000027946 0.001197954 13 1 0.000514700 -0.000069857 0.000236137 14 1 -0.000317751 0.000006308 -0.000642745 15 8 0.002973674 0.000049963 -0.000803416 16 8 0.002972538 -0.000048380 -0.000799660 17 6 0.001229069 0.000000357 0.000730112 18 1 0.000157417 0.000000129 0.000236507 19 1 -0.000076578 -0.000000124 0.000026022 20 6 -0.000710228 0.000196906 0.000397231 21 6 -0.000712375 -0.000195489 0.000398116 22 1 0.000120439 -0.000023477 -0.000073234 23 1 0.000120258 0.000023645 -0.000073205 ------------------------------------------------------------------- Cartesian Forces: Max 0.008562688 RMS 0.002726210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002844409 at pt 36 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.35147 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221897 1.413330 0.437179 2 6 0 -1.221323 -1.413306 0.437612 3 6 0 0.772123 0.673042 -1.137716 4 1 0 0.259068 1.450516 -1.659341 5 6 0 0.772252 -0.673363 -1.137499 6 1 0 0.259381 -1.451100 -1.658912 7 1 0 -1.100598 -2.489951 0.333541 8 1 0 -1.101651 2.490003 0.332835 9 6 0 -2.141967 -0.772280 -0.561064 10 1 0 -1.935677 -1.150002 -1.580987 11 1 0 -3.170550 -1.126131 -0.322787 12 6 0 -2.142109 0.771639 -0.561468 13 1 0 -1.935520 1.148875 -1.581514 14 1 0 -3.170839 1.125426 -0.323752 15 8 0 1.737742 -1.167368 -0.244729 16 8 0 1.737533 1.167520 -0.245130 17 6 0 2.388092 0.000234 0.335955 18 1 0 3.439330 0.000275 0.020490 19 1 0 2.200781 0.000404 1.416842 20 6 0 -0.649447 0.730490 1.443903 21 6 0 -0.649107 -0.729933 1.444108 22 1 0 -0.080138 1.228285 2.225454 23 1 0 -0.079500 -1.227250 2.225745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.826636 0.000000 3 C 2.646590 3.287603 0.000000 4 H 2.567107 3.845808 1.067606 0.000000 5 C 3.287937 2.646286 1.346406 2.246450 0.000000 6 H 3.846133 2.566968 2.246448 2.901615 1.067606 7 H 3.906540 1.088380 3.959319 4.620340 2.995249 8 H 1.088380 3.906548 2.995813 2.626948 3.959833 9 C 2.572919 1.501950 3.303544 3.451377 2.972328 10 H 3.339633 2.157400 3.294261 3.403783 2.785093 11 H 3.289933 2.111910 4.409740 4.493080 4.051474 12 C 1.501950 2.572934 2.972294 2.726142 3.303535 13 H 2.157386 3.339419 2.784727 2.216588 3.293893 14 H 2.111937 3.290205 4.051437 3.695098 4.409739 15 O 3.985532 3.046661 2.262069 3.322788 1.404724 16 O 3.046998 3.985175 1.404718 2.065414 2.262065 17 C 3.878030 3.877667 2.288173 3.258415 2.288174 18 H 4.888497 4.888138 2.984636 3.878028 2.984633 19 H 3.830251 3.829916 3.003211 3.916117 3.003217 20 C 1.344419 2.436293 2.947697 3.312696 3.264302 21 C 2.436303 1.344419 3.264055 3.900069 2.947568 22 H 2.129737 3.387725 3.513624 3.905903 3.956297 23 H 3.387728 2.129741 3.955913 4.730640 3.513357 6 7 8 9 10 6 H 0.000000 7 H 2.626523 0.000000 8 H 4.620795 4.979954 0.000000 9 C 2.726268 2.198900 3.538898 0.000000 10 H 2.216982 2.481580 4.196183 1.107011 0.000000 11 H 3.695303 2.564268 4.217417 1.113539 1.763108 12 C 3.451391 3.538891 2.198887 1.543919 2.185117 13 H 3.403447 4.195901 2.481671 2.185126 2.298877 14 H 4.493056 4.217687 2.564121 2.171678 2.878166 15 O 2.065422 3.184305 4.666058 3.912583 3.908951 16 O 3.322781 4.665505 3.184960 4.348926 4.543995 17 C 3.258416 4.286256 4.286872 4.682186 4.867514 18 H 3.878009 5.187502 5.188142 5.664445 5.725257 19 H 3.916141 4.274870 4.275421 4.834110 5.236478 20 C 3.900354 3.436231 2.129517 2.916475 3.786898 21 C 3.312728 2.129523 3.436235 2.500228 3.314049 22 H 4.731033 4.294875 2.493477 4.002260 4.856775 23 H 3.905830 2.493490 4.294865 3.496723 4.235867 11 12 13 14 15 11 H 0.000000 12 C 2.171679 0.000000 13 H 2.878428 1.107014 0.000000 14 H 2.251557 1.113535 1.763102 0.000000 15 O 4.909086 4.348944 4.543658 5.418240 0.000000 16 O 5.418131 3.912596 3.908655 4.909182 2.334888 17 C 5.709741 4.682217 4.867205 5.709903 1.457204 18 H 6.713952 5.664463 5.724921 6.714076 2.080657 19 H 5.757307 4.834171 5.236230 5.757573 2.083007 20 C 3.595024 2.500249 3.313937 3.104512 3.485974 21 C 3.104282 2.916524 3.786710 3.595389 2.956446 22 H 4.646229 3.496739 4.235770 4.007675 3.891741 23 H 4.007471 4.002308 4.856542 4.646654 3.067442 16 17 18 19 20 16 O 0.000000 17 C 1.457204 0.000000 18 H 2.080656 1.097552 0.000000 19 H 2.083005 1.096997 1.866496 0.000000 20 C 2.956603 3.314735 4.390606 2.942372 0.000000 21 C 3.485671 3.314472 4.390355 2.942107 1.460423 22 H 3.067802 3.342227 4.330882 2.713694 1.087536 23 H 3.891241 3.341712 4.330374 2.713142 2.183773 21 22 23 21 C 0.000000 22 H 2.183768 0.000000 23 H 1.087535 2.455535 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8564200 1.0064120 0.9377149 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6502465694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 0.000097 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) = -0.418022705741E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-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 -0.007696849 0.001015471 0.005371016 2 6 -0.007701460 -0.001017022 0.005375291 3 6 0.007561176 -0.000053380 -0.006401832 4 1 0.000567566 0.000009184 -0.000447127 5 6 0.007561758 0.000053794 -0.006403060 6 1 0.000567379 -0.000009143 -0.000446976 7 1 -0.001192149 -0.000141411 0.000813130 8 1 -0.001191674 0.000141113 0.000812510 9 6 -0.002246014 -0.000020074 0.001124910 10 1 0.000442847 0.000062560 0.000228753 11 1 -0.000282616 -0.000009932 -0.000565698 12 6 -0.002244410 0.000018720 0.001126120 13 1 0.000442547 -0.000062376 0.000229023 14 1 -0.000282168 0.000009570 -0.000565090 15 8 0.002978006 0.000055979 -0.000968392 16 8 0.002976784 -0.000054681 -0.000965026 17 6 0.001129185 0.000000314 0.000696640 18 1 0.000150550 0.000000121 0.000246604 19 1 -0.000097822 -0.000000110 0.000020113 20 6 -0.000796743 0.000147546 0.000413138 21 6 -0.000798874 -0.000146367 0.000413982 22 1 0.000076607 -0.000015556 -0.000054050 23 1 0.000076374 0.000015677 -0.000053981 ------------------------------------------------------------------- Cartesian Forces: Max 0.007701460 RMS 0.002458356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003112420 at pt 36 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.60932 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235669 1.414982 0.446699 2 6 0 -1.235102 -1.414960 0.447139 3 6 0 0.785650 0.672927 -1.149060 4 1 0 0.271468 1.450640 -1.669048 5 6 0 0.785780 -0.673247 -1.148844 6 1 0 0.271776 -1.451224 -1.668615 7 1 0 -1.125883 -2.493578 0.350714 8 1 0 -1.126926 2.493623 0.349995 9 6 0 -2.146092 -0.772266 -0.558982 10 1 0 -1.926365 -1.148912 -1.576761 11 1 0 -3.177382 -1.126620 -0.334431 12 6 0 -2.146231 0.771622 -0.559384 13 1 0 -1.926214 1.147788 -1.577281 14 1 0 -3.177661 1.125908 -0.335385 15 8 0 1.741967 -1.167304 -0.246186 16 8 0 1.741755 1.167457 -0.246582 17 6 0 2.390134 0.000234 0.337245 18 1 0 3.442710 0.000277 0.026106 19 1 0 2.198344 0.000402 1.417311 20 6 0 -0.651005 0.730697 1.444751 21 6 0 -0.650669 -0.730138 1.444959 22 1 0 -0.078770 1.228031 2.224528 23 1 0 -0.078137 -1.226994 2.224822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.829942 0.000000 3 C 2.680079 3.315202 0.000000 4 H 2.597906 3.867773 1.067524 0.000000 5 C 3.315526 2.679788 1.346174 2.246336 0.000000 6 H 3.868084 2.597771 2.246334 2.901864 1.067524 7 H 3.911279 1.088413 3.991244 4.646384 3.035907 8 H 1.088413 3.911286 3.036453 2.668305 3.991745 9 C 2.573774 1.501745 3.321427 3.466720 2.992259 10 H 3.338413 2.155179 3.295003 3.405386 2.786592 11 H 3.292439 2.113396 4.428048 4.507554 4.071298 12 C 1.501745 2.573788 2.992220 2.745484 3.321414 13 H 2.155166 3.338202 2.786229 2.220348 3.294638 14 H 2.113422 3.292702 4.071252 3.712223 4.428040 15 O 4.001825 3.066753 2.261896 3.322730 1.404699 16 O 3.067077 4.001476 1.404694 2.065272 2.261893 17 C 3.893577 3.893224 2.288228 3.258471 2.288229 18 H 4.905662 4.905313 2.982188 3.877354 2.982184 19 H 3.838694 3.838364 3.005704 3.916842 3.005710 20 C 1.343944 2.437262 2.965666 3.326412 3.280572 21 C 2.437270 1.343945 3.280326 3.911926 2.965541 22 H 2.129329 3.388454 3.526537 3.915629 3.967612 23 H 3.388456 2.129332 3.967229 4.738583 3.526274 6 7 8 9 10 6 H 0.000000 7 H 2.667891 0.000000 8 H 4.646824 4.987201 0.000000 9 C 2.745606 2.198019 3.539911 0.000000 10 H 2.220733 2.482753 4.197565 1.107257 0.000000 11 H 3.712426 2.558642 4.216512 1.113351 1.763215 12 C 3.466726 3.539904 2.198008 1.543888 2.184456 13 H 3.405050 4.197290 2.482847 2.184465 2.296700 14 H 4.507519 4.216776 2.558497 2.171910 2.877770 15 O 2.065278 3.215564 4.689175 3.920573 3.902233 16 O 3.322725 4.688634 3.216202 4.356084 4.537626 17 C 3.258472 4.310645 4.311249 4.687998 4.859642 18 H 3.877338 5.215048 5.215674 5.672200 5.719859 19 H 3.916863 4.290460 4.291006 4.834963 5.224807 20 C 3.912206 3.437787 2.129061 2.917041 3.780081 21 C 3.326441 2.129065 3.437790 2.500768 3.306594 22 H 4.738971 4.296277 2.492835 4.002866 4.849048 23 H 3.915554 2.492847 4.296268 3.497538 4.227774 11 12 13 14 15 11 H 0.000000 12 C 2.171912 0.000000 13 H 2.878026 1.107259 0.000000 14 H 2.252528 1.113348 1.763209 0.000000 15 O 4.920309 4.356100 4.537292 5.428583 0.000000 16 O 5.428483 3.920582 3.901941 4.920393 2.334761 17 C 5.719982 4.688026 4.859337 5.720133 1.457277 18 H 6.724991 5.672216 5.719526 6.725105 2.080845 19 H 5.765173 4.835021 5.224563 5.765426 2.083036 20 C 3.605233 2.500787 3.306479 3.115938 3.491130 21 C 3.115719 2.917084 3.779889 3.605581 2.962396 22 H 4.657688 3.497552 4.227676 4.020785 3.893217 23 H 4.020593 4.002908 4.848811 4.658095 3.069563 16 17 18 19 20 16 O 0.000000 17 C 1.457278 0.000000 18 H 2.080845 1.097599 0.000000 19 H 2.083034 1.096962 1.866520 0.000000 20 C 2.962544 3.317932 4.393697 2.941577 0.000000 21 C 3.490827 3.317674 4.393450 2.941314 1.460836 22 H 3.069913 3.341379 4.329117 2.709967 1.087587 23 H 3.892716 3.340868 4.328615 2.709417 2.183859 21 22 23 21 C 0.000000 22 H 2.183856 0.000000 23 H 1.087586 2.455025 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504687 0.9995179 0.9327395 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1689815811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000197 0.000000 0.000064 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) = -0.433577813428E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-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 -0.006893228 0.000759690 0.004761264 2 6 -0.006897077 -0.000760949 0.004764767 3 6 0.006815418 -0.000036069 -0.005611835 4 1 0.000545004 0.000006148 -0.000430287 5 6 0.006815674 0.000036480 -0.005612586 6 1 0.000544828 -0.000006112 -0.000430148 7 1 -0.001071057 -0.000101281 0.000731532 8 1 -0.001070623 0.000101037 0.000730989 9 6 -0.002166516 -0.000014302 0.001059778 10 1 0.000373584 0.000055038 0.000219503 11 1 -0.000250732 -0.000011097 -0.000490296 12 6 -0.002165174 0.000013130 0.001060787 13 1 0.000373349 -0.000054882 0.000219729 14 1 -0.000250364 0.000010788 -0.000489805 15 8 0.002968540 0.000054397 -0.001102708 16 8 0.002967317 -0.000053340 -0.001099746 17 6 0.001032162 0.000000282 0.000664066 18 1 0.000142758 0.000000115 0.000254617 19 1 -0.000116423 -0.000000098 0.000014063 20 6 -0.000887491 0.000111440 0.000430199 21 6 -0.000889537 -0.000110496 0.000431015 22 1 0.000039925 -0.000010063 -0.000037498 23 1 0.000039664 0.000010147 -0.000037398 ------------------------------------------------------------------- Cartesian Forces: Max 0.006897077 RMS 0.002213642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003372367 at pt 36 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.86717 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249368 1.416343 0.456061 2 6 0 -1.248808 -1.416323 0.456508 3 6 0 0.799201 0.672837 -1.160117 4 1 0 0.284623 1.450709 -1.679338 5 6 0 0.799331 -0.673156 -1.159902 6 1 0 0.284928 -1.451291 -1.678902 7 1 0 -1.151022 -2.496735 0.367794 8 1 0 -1.152056 2.496774 0.367063 9 6 0 -2.150507 -0.772241 -0.556794 10 1 0 -1.917674 -1.147875 -1.572288 11 1 0 -3.184207 -1.127164 -0.345571 12 6 0 -2.150644 0.771595 -0.557194 13 1 0 -1.917529 1.146754 -1.572802 14 1 0 -3.184476 1.126444 -0.346514 15 8 0 1.746640 -1.167238 -0.247994 16 8 0 1.746427 1.167393 -0.248387 17 6 0 2.392207 0.000235 0.338612 18 1 0 3.446301 0.000280 0.032519 19 1 0 2.195201 0.000400 1.417715 20 6 0 -0.652928 0.730859 1.445736 21 6 0 -0.652596 -0.730298 1.445945 22 1 0 -0.078098 1.227857 2.223874 23 1 0 -0.077472 -1.226817 2.224170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.832666 0.000000 3 C 2.713202 3.342515 0.000000 4 H 2.629494 3.890132 1.067458 0.000000 5 C 3.342829 2.712923 1.345993 2.246228 0.000000 6 H 3.890431 2.629362 2.246226 2.902000 1.067457 7 H 3.915309 1.088449 4.022943 4.672702 3.076227 8 H 1.088450 3.915316 3.076756 2.710361 4.023430 9 C 2.574457 1.501560 3.339615 3.483027 3.012491 10 H 3.337072 2.153012 3.296405 3.407963 2.788824 11 H 3.294790 2.114879 4.446462 4.522958 4.091190 12 C 1.501560 2.574468 3.012449 2.766031 3.339598 13 H 2.152998 3.336863 2.788463 2.225581 3.296041 14 H 2.114903 3.295045 4.091136 3.730445 4.446446 15 O 4.018289 3.087244 2.261744 3.322632 1.404666 16 O 3.087557 4.017947 1.404662 2.065129 2.261741 17 C 3.908993 3.908648 2.288285 3.258513 2.288286 18 H 4.922797 4.922457 2.980244 3.876907 2.980241 19 H 3.846391 3.846066 3.007691 3.917326 3.007697 20 C 1.343535 2.438040 2.983707 3.341149 3.296917 21 C 2.438047 1.343535 3.296673 3.924610 2.983588 22 H 2.128982 3.389076 3.539646 3.926359 3.979155 23 H 3.389077 2.128984 3.978774 4.747382 3.539388 6 7 8 9 10 6 H 0.000000 7 H 2.709958 0.000000 8 H 4.673127 4.993510 0.000000 9 C 2.766149 2.197206 3.540746 0.000000 10 H 2.225957 2.484170 4.198896 1.107493 0.000000 11 H 3.730647 2.553127 4.215497 1.113158 1.763340 12 C 3.483025 3.540739 2.197196 1.543837 2.183817 13 H 3.407626 4.198627 2.484266 2.183826 2.294630 14 H 4.522913 4.215756 2.552985 2.172168 2.877470 15 O 2.065135 3.247030 4.712295 3.929267 3.896322 16 O 3.322628 4.711764 3.247651 4.363873 4.531977 17 C 3.258514 4.334765 4.335357 4.694116 4.852296 18 H 3.876893 5.242412 5.243023 5.680523 5.715409 19 H 3.917344 4.305256 4.305797 4.835374 5.212907 20 C 3.924884 3.439102 2.128643 2.917564 3.773287 21 C 3.341175 2.128647 3.439104 2.501292 3.299170 22 H 4.747766 4.297533 2.492245 4.003422 4.841383 23 H 3.926283 2.492255 4.297524 3.498268 4.219677 11 12 13 14 15 11 H 0.000000 12 C 2.172171 0.000000 13 H 2.877720 1.107496 0.000000 14 H 2.253608 1.113155 1.763335 0.000000 15 O 4.931975 4.363886 4.531645 5.439356 0.000000 16 O 5.439263 3.929272 3.896033 4.932049 2.334631 17 C 5.730230 4.694141 4.851993 5.730371 1.457346 18 H 6.736299 5.680535 5.715079 6.736403 2.081018 19 H 5.772228 4.835429 5.212664 5.772470 2.083068 20 C 3.615025 2.501308 3.299054 3.126881 3.497059 21 C 3.126674 2.917601 3.773091 3.615359 2.969289 22 H 4.668628 3.498280 4.219578 4.033209 3.895675 23 H 4.033027 4.003459 4.841142 4.669019 3.072871 16 17 18 19 20 16 O 0.000000 17 C 1.457346 0.000000 18 H 2.081017 1.097637 0.000000 19 H 2.083067 1.096939 1.866553 0.000000 20 C 2.969430 3.321503 4.397113 2.940441 0.000000 21 C 3.496755 3.321248 4.396871 2.940181 1.461156 22 H 3.073210 3.341209 4.327860 2.706368 1.087629 23 H 3.895175 3.340704 4.327364 2.705822 2.183943 21 22 23 21 C 0.000000 22 H 2.183939 0.000000 23 H 1.087628 2.454674 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447674 0.9924688 0.9276307 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6832111515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000212 0.000000 0.000081 Rot= 1.000000 0.000000 0.000102 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) = -0.447555616262E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-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 -0.006145936 0.000559853 0.004198616 2 6 -0.006149150 -0.000560883 0.004201491 3 6 0.006128767 -0.000024215 -0.004907134 4 1 0.000516244 0.000003994 -0.000406071 5 6 0.006128815 0.000024615 -0.004907566 6 1 0.000516083 -0.000003962 -0.000405948 7 1 -0.000951425 -0.000068303 0.000650189 8 1 -0.000951033 0.000068106 0.000649721 9 6 -0.002077711 -0.000011126 0.001001660 10 1 0.000308467 0.000047909 0.000208375 11 1 -0.000222755 -0.000011024 -0.000418586 12 6 -0.002076593 0.000010130 0.001002483 13 1 0.000308283 -0.000047778 0.000208559 14 1 -0.000222454 0.000010765 -0.000418192 15 8 0.002944328 0.000048539 -0.001206683 16 8 0.002943165 -0.000047679 -0.001204119 17 6 0.000939872 0.000000257 0.000631751 18 1 0.000134084 0.000000108 0.000260230 19 1 -0.000131885 -0.000000088 0.000007819 20 6 -0.000977509 0.000084904 0.000449147 21 6 -0.000979429 -0.000084179 0.000449946 22 1 0.000009019 -0.000006415 -0.000022904 23 1 0.000008751 0.000006471 -0.000022785 ------------------------------------------------------------------- Cartesian Forces: Max 0.006149150 RMS 0.001991432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003604318 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.12501 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262960 1.417449 0.465238 2 6 0 -1.262408 -1.417432 0.465691 3 6 0 0.812777 0.672767 -1.170893 4 1 0 0.298435 1.450736 -1.690087 5 6 0 0.812907 -0.673085 -1.170679 6 1 0 0.298735 -1.451317 -1.689647 7 1 0 -1.175800 -2.499434 0.384619 8 1 0 -1.176824 2.499467 0.383875 9 6 0 -2.155221 -0.772211 -0.554483 10 1 0 -1.909725 -1.146897 -1.567587 11 1 0 -3.191042 -1.127739 -0.356084 12 6 0 -2.155355 0.771563 -0.554881 13 1 0 -1.909584 1.145779 -1.568095 14 1 0 -3.191302 1.127012 -0.357019 15 8 0 1.751794 -1.167177 -0.250170 16 8 0 1.751579 1.167333 -0.250558 17 6 0 2.394310 0.000235 0.340060 18 1 0 3.450103 0.000283 0.039779 19 1 0 2.191306 0.000397 1.418041 20 6 0 -0.655276 0.730983 1.446880 21 6 0 -0.654949 -0.730420 1.447091 22 1 0 -0.078150 1.227739 2.223518 23 1 0 -0.077532 -1.226699 2.223818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.834881 0.000000 3 C 2.745935 3.369530 0.000000 4 H 2.661671 3.912799 1.067402 0.000000 5 C 3.369834 2.745668 1.345852 2.246126 0.000000 6 H 3.913086 2.661541 2.246125 2.902053 1.067401 7 H 3.918682 1.088486 4.054246 4.699108 3.116000 8 H 1.088486 3.918688 3.116512 2.752734 4.054720 9 C 2.574990 1.501393 3.358114 3.500217 3.033036 10 H 3.335649 2.150914 3.298569 3.411550 2.791910 11 H 3.296976 2.116333 4.465008 4.539223 4.111189 12 C 1.501393 2.575000 3.032991 2.787661 3.358094 13 H 2.150900 3.335442 2.791551 2.232315 3.298206 14 H 2.116356 3.297223 4.111128 3.749684 4.464984 15 O 4.034952 3.108134 2.261609 3.322511 1.404625 16 O 3.108435 4.034617 1.404621 2.064992 2.261607 17 C 3.924256 3.923920 2.288345 3.258549 2.288346 18 H 4.939873 4.939543 2.978834 3.876760 2.978832 19 H 3.853287 3.852966 3.009153 3.917512 3.009158 20 C 1.343181 2.438653 3.001883 3.356810 3.313395 21 C 2.438659 1.343182 3.313154 3.938055 3.001768 22 H 2.128688 3.389595 3.552994 3.938001 3.990951 23 H 3.389596 2.128689 3.990574 4.756959 3.552742 6 7 8 9 10 6 H 0.000000 7 H 2.752341 0.000000 8 H 4.699517 4.998900 0.000000 9 C 2.787774 2.196469 3.541420 0.000000 10 H 2.232682 2.485781 4.200157 1.107717 0.000000 11 H 3.749885 2.547820 4.214408 1.112963 1.763484 12 C 3.500207 3.541413 2.196460 1.543774 2.183208 13 H 3.411210 4.199894 2.485880 2.183216 2.292676 14 H 4.539167 4.214663 2.547681 2.172442 2.877252 15 O 2.064997 3.278516 4.735302 3.938701 3.891365 16 O 3.322508 4.734783 3.279120 4.372332 4.527182 17 C 3.258550 4.358441 4.359022 4.700544 4.845590 18 H 3.876749 5.269391 5.269988 5.689425 5.712041 19 H 3.917528 4.319087 4.319623 4.835294 5.200838 20 C 3.938322 3.440194 2.128268 2.918027 3.766575 21 C 3.356834 2.128272 3.440197 2.501772 3.291839 22 H 4.757337 4.298628 2.491718 4.003912 4.833843 23 H 3.937923 2.491726 4.298621 3.498900 4.211656 11 12 13 14 15 11 H 0.000000 12 C 2.172445 0.000000 13 H 2.877497 1.107720 0.000000 14 H 2.254751 1.112960 1.763480 0.000000 15 O 4.944127 4.372342 4.526851 5.450588 0.000000 16 O 5.450503 3.938703 3.891077 4.944192 2.334510 17 C 5.740478 4.700565 4.845289 5.740610 1.457412 18 H 6.747885 5.689434 5.711713 6.747980 2.081175 19 H 5.778397 4.835347 5.200597 5.778630 2.083105 20 C 3.624312 2.501786 3.291720 3.137247 3.503852 21 C 3.137048 2.918059 3.766375 3.624632 2.977224 22 H 4.678966 3.498911 4.211555 4.044877 3.899160 23 H 4.044704 4.003944 4.833598 4.679341 3.077433 16 17 18 19 20 16 O 0.000000 17 C 1.457412 0.000000 18 H 2.081174 1.097665 0.000000 19 H 2.083103 1.096929 1.866595 0.000000 20 C 2.977356 3.325510 4.400909 2.938982 0.000000 21 C 3.503549 3.325260 4.400671 2.938725 1.461404 22 H 3.077760 3.341742 4.327117 2.702886 1.087661 23 H 3.898662 3.341244 4.326629 2.702345 2.184019 21 22 23 21 C 0.000000 22 H 2.184016 0.000000 23 H 1.087661 2.454438 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8393003 0.9852647 0.9223790 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1924227399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000228 0.000000 0.000100 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460089017091E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=1.18D-02 Max=1.04D-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=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=3.12D-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 -0.005454550 0.000406551 0.003681802 2 6 -0.005457248 -0.000407396 0.003684179 3 6 0.005500906 -0.000016138 -0.004283448 4 1 0.000483561 0.000002438 -0.000377301 5 6 0.005500846 0.000016526 -0.004283699 6 1 0.000483415 -0.000002407 -0.000377196 7 1 -0.000836163 -0.000042338 0.000571101 8 1 -0.000835811 0.000042180 0.000570703 9 6 -0.001983538 -0.000009552 0.000949747 10 1 0.000248289 0.000041348 0.000195637 11 1 -0.000198594 -0.000010272 -0.000351497 12 6 -0.001982613 0.000008725 0.000950399 13 1 0.000248148 -0.000041239 0.000195787 14 1 -0.000198348 0.000010056 -0.000351185 15 8 0.002904373 0.000040884 -0.001281142 16 8 0.002903312 -0.000040183 -0.001278973 17 6 0.000853690 0.000000234 0.000598801 18 1 0.000124567 0.000000099 0.000263144 19 1 -0.000143841 -0.000000077 0.000001320 20 6 -0.001062112 0.000065191 0.000470267 21 6 -0.001063855 -0.000064665 0.000471034 22 1 -0.000017083 -0.000004111 -0.000009806 23 1 -0.000017348 0.000004146 -0.000009675 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500906 RMS 0.001790743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003789837 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.38285 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276406 1.418336 0.474198 2 6 0 -1.275860 -1.418321 0.474657 3 6 0 0.826376 0.672712 -1.181397 4 1 0 0.312804 1.450733 -1.701179 5 6 0 0.826507 -0.673030 -1.181183 6 1 0 0.313101 -1.451314 -1.700735 7 1 0 -1.200007 -2.501695 0.401026 8 1 0 -1.201022 2.501723 0.400270 9 6 0 -2.160241 -0.772178 -0.552032 10 1 0 -1.902637 -1.145979 -1.562685 11 1 0 -3.197906 -1.128327 -0.365849 12 6 0 -2.160373 0.771528 -0.552429 13 1 0 -1.902500 1.144863 -1.563188 14 1 0 -3.198159 1.127593 -0.366776 15 8 0 1.757453 -1.167123 -0.252720 16 8 0 1.757236 1.167281 -0.253104 17 6 0 2.396441 0.000236 0.341589 18 1 0 3.454111 0.000286 0.047919 19 1 0 2.186630 0.000395 1.418269 20 6 0 -0.658110 0.731078 1.448214 21 6 0 -0.657787 -0.730514 1.448427 22 1 0 -0.078967 1.227660 2.223495 23 1 0 -0.078357 -1.226619 2.223799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.836657 0.000000 3 C 2.778244 3.396223 0.000000 4 H 2.694235 3.935681 1.067355 0.000000 5 C 3.396519 2.777987 1.345742 2.246031 0.000000 6 H 3.935957 2.694108 2.246030 2.902047 1.067355 7 H 3.921458 1.088520 4.084991 4.725416 3.155021 8 H 1.088520 3.921464 3.155518 2.795056 4.085453 9 C 2.575396 1.501239 3.376935 3.518214 3.053903 10 H 3.334182 2.148902 3.301596 3.416179 2.795970 11 H 3.298990 2.117737 4.483716 4.556287 4.131339 12 C 1.501240 2.575404 3.053856 2.810258 3.376911 13 H 2.148889 3.333977 2.795614 2.240574 3.301233 14 H 2.117759 3.299230 4.131272 3.769869 4.483685 15 O 4.051828 3.129403 2.261490 3.322381 1.404576 16 O 3.129693 4.051499 1.404573 2.064861 2.261489 17 C 3.939339 3.939010 2.288408 3.258586 2.288409 18 H 4.956851 4.956529 2.977979 3.876976 2.977978 19 H 3.859332 3.859015 3.010076 3.917353 3.010081 20 C 1.342877 2.439128 3.020258 3.373314 3.330065 21 C 2.439132 1.342878 3.329828 3.952202 3.020146 22 H 2.128440 3.390016 3.566637 3.950483 4.003042 23 H 3.390016 2.128441 4.002669 4.767250 3.566391 6 7 8 9 10 6 H 0.000000 7 H 2.794673 0.000000 8 H 4.725811 5.003419 0.000000 9 C 2.810367 2.195814 3.541950 0.000000 10 H 2.240933 2.487532 4.201332 1.107929 0.000000 11 H 3.770068 2.542801 4.213283 1.112769 1.763646 12 C 3.518196 3.541944 2.195806 1.543706 2.182631 13 H 3.415837 4.201074 2.487631 2.182639 2.290843 14 H 4.556221 4.213534 2.542666 2.172723 2.877100 15 O 2.064865 3.309839 4.758088 3.948911 3.887508 16 O 3.322379 4.757579 3.310426 4.381493 4.523367 17 C 3.258587 4.381510 4.382079 4.707284 4.839642 18 H 3.876968 5.295792 5.296376 5.698911 5.709879 19 H 3.917366 4.331807 4.332337 4.834691 5.188677 20 C 3.952463 3.441087 2.127938 2.918417 3.760014 21 C 3.373336 2.127941 3.441089 2.502187 3.284670 22 H 4.767620 4.299561 2.491263 4.004323 4.826500 23 H 3.950405 2.491269 4.299554 3.499428 4.203803 11 12 13 14 15 11 H 0.000000 12 C 2.172726 0.000000 13 H 2.877341 1.107931 0.000000 14 H 2.255921 1.112767 1.763642 0.000000 15 O 4.956803 4.381501 4.523037 5.462309 0.000000 16 O 5.462231 3.948908 3.887222 4.956857 2.334404 17 C 5.750725 4.707304 4.839343 5.750848 1.457476 18 H 6.759756 5.698917 5.709554 6.759844 2.081316 19 H 5.783625 4.834742 5.188437 5.783849 2.083146 20 C 3.633012 2.502199 3.284550 3.146944 3.511593 21 C 3.146754 2.918444 3.759810 3.633320 2.986287 22 H 4.688621 3.499437 4.203701 4.055721 3.903725 23 H 4.055555 4.004350 4.826251 4.688982 3.083323 16 17 18 19 20 16 O 0.000000 17 C 1.457476 0.000000 18 H 2.081316 1.097683 0.000000 19 H 2.083144 1.096933 1.866646 0.000000 20 C 2.986411 3.330019 4.405138 2.937233 0.000000 21 C 3.511291 3.329773 4.404906 2.936979 1.461592 22 H 3.083639 3.343020 4.326918 2.699536 1.087687 23 H 3.903230 3.342530 4.326439 2.699001 2.184084 21 22 23 21 C 0.000000 22 H 2.184081 0.000000 23 H 1.087686 2.454279 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340504 0.9779078 0.9169775 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6961517581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000247 0.000000 0.000121 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471309895336E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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=1.18D-02 Max=1.04D-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=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.07D-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 -0.004818778 0.000290947 0.003209855 2 6 -0.004821044 -0.000291646 0.003211822 3 6 0.004930362 -0.000010685 -0.003735237 4 1 0.000448702 0.000001297 -0.000346123 5 6 0.004930247 0.000011055 -0.003735379 6 1 0.000448574 -0.000001267 -0.000346035 7 1 -0.000727363 -0.000022877 0.000495779 8 1 -0.000727051 0.000022754 0.000495441 9 6 -0.001886692 -0.000008800 0.000902488 10 1 0.000193586 0.000035394 0.000181581 11 1 -0.000178031 -0.000009199 -0.000289733 12 6 -0.001885921 0.000008122 0.000902988 13 1 0.000193479 -0.000035306 0.000181700 14 1 -0.000177829 0.000009024 -0.000289487 15 8 0.002847930 0.000033130 -0.001327416 16 8 0.002847005 -0.000032550 -0.001325615 17 6 0.000774630 0.000000212 0.000564232 18 1 0.000114277 0.000000092 0.000263125 19 1 -0.000152070 -0.000000069 -0.000005465 20 6 -0.001137072 0.000050280 0.000493259 21 6 -0.001138634 -0.000049924 0.000493990 22 1 -0.000039028 -0.000002728 0.000002049 23 1 -0.000039278 0.000002747 0.000002182 ------------------------------------------------------------------- Cartesian Forces: Max 0.004930362 RMS 0.001610348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003912573 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.64068 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289657 1.419036 0.482903 2 6 0 -1.289117 -1.419023 0.483367 3 6 0 0.839996 0.672670 -1.191637 4 1 0 0.327637 1.450710 -1.712504 5 6 0 0.840126 -0.672986 -1.191424 6 1 0 0.327929 -1.451289 -1.712058 7 1 0 -1.223444 -2.503553 0.416857 8 1 0 -1.224449 2.503576 0.416090 9 6 0 -2.165574 -0.772145 -0.549428 10 1 0 -1.896525 -1.145122 -1.557616 11 1 0 -3.204823 -1.128914 -0.374750 12 6 0 -2.165703 0.771493 -0.549824 13 1 0 -1.896391 1.144008 -1.558115 14 1 0 -3.205068 1.128174 -0.375669 15 8 0 1.763634 -1.167080 -0.255646 16 8 0 1.763415 1.167239 -0.256026 17 6 0 2.398602 0.000237 0.343192 18 1 0 3.458313 0.000289 0.056945 19 1 0 2.181168 0.000393 1.418377 20 6 0 -0.661481 0.731149 1.449767 21 6 0 -0.661162 -0.730584 1.449982 22 1 0 -0.080589 1.227604 2.223848 23 1 0 -0.079987 -1.226562 2.224156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.838060 0.000000 3 C 2.810083 3.422563 0.000000 4 H 2.726986 3.958675 1.067315 0.000000 5 C 3.422850 2.809835 1.345656 2.245942 0.000000 6 H 3.958940 2.726860 2.245941 2.902000 1.067315 7 H 3.923704 1.088550 4.115025 4.751445 3.193096 8 H 1.088550 3.923709 3.193578 2.836972 4.115473 9 C 2.575696 1.501097 3.396082 3.536937 3.075097 10 H 3.332704 2.146993 3.305579 3.421875 2.801119 11 H 3.300830 2.119070 4.502618 4.574092 4.151679 12 C 1.501098 2.575703 3.075048 2.833709 3.396054 13 H 2.146979 3.332500 2.800764 2.250378 3.305216 14 H 2.119091 3.301064 4.151606 3.790931 4.502580 15 O 4.068911 3.151016 2.261386 3.322251 1.404521 16 O 3.151296 4.068588 1.404518 2.064739 2.261385 17 C 3.954208 3.953886 2.288475 3.258628 2.288476 18 H 4.973680 4.973366 2.977689 3.877603 2.977688 19 H 3.864490 3.864177 3.010460 3.916811 3.010464 20 C 1.342617 2.439487 3.038893 3.390587 3.346985 21 C 2.439491 1.342617 3.346752 3.966999 3.038784 22 H 2.128234 3.390347 3.580638 3.963747 4.015476 23 H 3.390347 2.128235 4.015108 4.778204 3.580397 6 7 8 9 10 6 H 0.000000 7 H 2.836599 0.000000 8 H 4.751826 5.007129 0.000000 9 C 2.833814 2.195242 3.542356 0.000000 10 H 2.250730 2.489360 4.202404 1.108126 0.000000 11 H 3.791128 2.538137 4.212160 1.112581 1.763825 12 C 3.536913 3.542351 2.195236 1.543637 2.182090 13 H 3.421530 4.202151 2.489461 2.182097 2.289130 14 H 4.574017 4.212407 2.538004 2.173005 2.877005 15 O 2.064742 3.340817 4.780542 3.959919 3.884891 16 O 3.322249 4.780043 3.341387 4.391383 4.520654 17 C 3.258629 4.403817 4.404375 4.714344 4.834566 18 H 3.877596 5.321429 5.322000 5.708979 5.709033 19 H 3.916822 4.343290 4.343815 4.833553 5.176516 20 C 3.967254 3.441802 2.127655 2.918727 3.753675 21 C 3.390606 2.127658 3.441804 2.502523 3.277744 22 H 4.778568 4.300334 2.490885 4.004649 4.819432 23 H 3.963670 2.490890 4.300328 3.499848 4.196218 11 12 13 14 15 11 H 0.000000 12 C 2.173008 0.000000 13 H 2.877242 1.108128 0.000000 14 H 2.257087 1.112578 1.763821 0.000000 15 O 4.970031 4.391389 4.520325 5.474541 0.000000 16 O 5.474468 3.959912 3.884605 4.970077 2.334319 17 C 5.760971 4.714361 4.834268 5.761087 1.457539 18 H 6.771915 5.708982 5.708709 6.771995 2.081442 19 H 5.787878 4.833601 5.176277 5.788094 2.083190 20 C 3.641055 2.502533 3.277622 3.155896 3.520354 21 C 3.155713 2.918750 3.753469 3.641351 2.996553 22 H 4.697523 3.499856 4.196113 4.065679 3.909420 23 H 4.065519 4.004672 4.819180 4.697872 3.090614 16 17 18 19 20 16 O 0.000000 17 C 1.457538 0.000000 18 H 2.081441 1.097691 0.000000 19 H 2.083187 1.096950 1.866707 0.000000 20 C 2.996669 3.335094 4.409854 2.935242 0.000000 21 C 3.520053 3.334852 4.409626 2.934990 1.461733 22 H 3.090918 3.345099 4.327308 2.696363 1.087706 23 H 3.908928 3.344617 4.326839 2.695834 2.184135 21 22 23 21 C 0.000000 22 H 2.184133 0.000000 23 H 1.087706 2.454166 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8290009 0.9704034 0.9114234 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1940788240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000267 0.000000 0.000143 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481346711965E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=1.18D-02 Max=1.04D-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=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-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 -0.004238319 0.000205161 0.002781962 2 6 -0.004240238 -0.000205743 0.002783595 3 6 0.004414730 -0.000007044 -0.003256138 4 1 0.000413023 0.000000448 -0.000314180 5 6 0.004414608 0.000007393 -0.003256233 6 1 0.000412912 -0.000000420 -0.000314110 7 1 -0.000626523 -0.000009180 0.000425381 8 1 -0.000626245 0.000009084 0.000425094 9 6 -0.001788830 -0.000008304 0.000858075 10 1 0.000144728 0.000030024 0.000166567 11 1 -0.000160736 -0.000008036 -0.000233802 12 6 -0.001788184 0.000007748 0.000858441 13 1 0.000144650 -0.000029955 0.000166659 14 1 -0.000160571 0.000007896 -0.000233612 15 8 0.002774702 0.000026304 -0.001347295 16 8 0.002773927 -0.000025813 -0.001345826 17 6 0.000703378 0.000000188 0.000527196 18 1 0.000103335 0.000000080 0.000260006 19 1 -0.000156457 -0.000000058 -0.000012516 20 6 -0.001198942 0.000038708 0.000517223 21 6 -0.001200306 -0.000038492 0.000517906 22 1 -0.000057207 -0.000001945 0.000012739 23 1 -0.000057434 0.000001954 0.000012868 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414730 RMS 0.001448819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003962502 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.89851 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302661 1.419581 0.491314 2 6 0 -1.302127 -1.419569 0.491783 3 6 0 0.853629 0.672636 -1.201623 4 1 0 0.342836 1.450673 -1.723962 5 6 0 0.853758 -0.672952 -1.201410 6 1 0 0.343124 -1.451251 -1.723514 7 1 0 -1.245925 -2.505046 0.431962 8 1 0 -1.246920 2.505065 0.431185 9 6 0 -2.171223 -0.772112 -0.546662 10 1 0 -1.891490 -1.144326 -1.552422 11 1 0 -3.211813 -1.129485 -0.382682 12 6 0 -2.171350 0.771459 -0.547057 13 1 0 -1.891359 1.143214 -1.552916 14 1 0 -3.212051 1.128740 -0.383595 15 8 0 1.770342 -1.167047 -0.258939 16 8 0 1.770121 1.167207 -0.259317 17 6 0 2.400798 0.000237 0.344858 18 1 0 3.462691 0.000292 0.066833 19 1 0 2.174945 0.000391 1.418337 20 6 0 -0.665433 0.731202 1.451572 21 6 0 -0.665118 -0.730636 1.451789 22 1 0 -0.083055 1.227560 2.224619 23 1 0 -0.082462 -1.226517 2.224932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.839150 0.000000 3 C 2.841399 3.448511 0.000000 4 H 2.759724 3.981673 1.067281 0.000000 5 C 3.448790 2.841158 1.345589 2.245860 0.000000 6 H 3.981927 2.759600 2.245859 2.901924 1.067281 7 H 3.925486 1.088576 4.144200 4.777016 3.230037 8 H 1.088576 3.925490 3.230504 2.878146 4.144636 9 C 2.575910 1.500965 3.415552 3.556304 3.096617 10 H 3.331245 2.145200 3.310603 3.428652 2.807453 11 H 3.302494 2.120316 4.521739 4.592579 4.172243 12 C 1.500966 2.575916 3.096566 2.857896 3.415521 13 H 2.145186 3.331043 2.807099 2.261728 3.310239 14 H 2.120336 3.302723 4.172164 3.812801 4.521695 15 O 4.086180 3.172919 2.261294 3.322127 1.404459 16 O 3.173189 4.085862 1.404457 2.064627 2.261293 17 C 3.968827 3.968512 2.288548 3.258679 2.288549 18 H 4.990305 4.989999 2.977958 3.878666 2.977957 19 H 3.868748 3.868439 3.010312 3.915864 3.010316 20 C 1.342393 2.439752 3.057845 3.408557 3.364209 21 C 2.439755 1.342394 3.363979 3.982396 3.057740 22 H 2.128064 3.390597 3.595059 3.977746 4.028305 23 H 3.390597 2.128064 4.027943 4.789780 3.594824 6 7 8 9 10 6 H 0.000000 7 H 2.877783 0.000000 8 H 4.777384 5.010111 0.000000 9 C 2.857997 2.194753 3.542655 0.000000 10 H 2.262074 2.491203 4.203358 1.108307 0.000000 11 H 3.812997 2.533877 4.211073 1.112400 1.764019 12 C 3.556272 3.542651 2.194747 1.543571 2.181585 13 H 3.428303 4.203109 2.491304 2.181592 2.287539 14 H 4.592495 4.211317 2.533748 2.173282 2.876954 15 O 2.064631 3.371268 4.802556 3.971736 3.883636 16 O 3.322125 4.802066 3.371824 4.402013 4.519148 17 C 3.258680 4.425225 4.425772 4.721726 4.830469 18 H 3.878662 5.346130 5.346689 5.719613 5.709588 19 H 3.915872 4.353447 4.353966 4.831889 5.164463 20 C 3.982644 3.442365 2.127418 2.918954 3.747639 21 C 3.408575 2.127420 3.442366 2.502774 3.271148 22 H 4.790137 4.300957 2.490584 4.004889 4.812725 23 H 3.977669 2.490587 4.300953 3.500163 4.189002 11 12 13 14 15 11 H 0.000000 12 C 2.173286 0.000000 13 H 2.877188 1.108309 0.000000 14 H 2.258225 1.112397 1.764016 0.000000 15 O 4.983833 4.402017 4.518820 5.487296 0.000000 16 O 5.487229 3.971726 3.883351 4.983871 2.334254 17 C 5.771220 4.721740 4.830171 5.771329 1.457600 18 H 6.784355 5.719614 5.709265 6.784429 2.081552 19 H 5.791153 4.831936 5.164225 5.791361 2.083236 20 C 3.648382 2.502783 3.271024 3.164038 3.530183 21 C 3.163861 2.918974 3.747430 3.648669 3.008074 22 H 4.705614 3.500171 4.188896 4.074698 3.916285 23 H 4.074543 4.004908 4.812471 4.705952 3.099361 16 17 18 19 20 16 O 0.000000 17 C 1.457600 0.000000 18 H 2.081552 1.097687 0.000000 19 H 2.083234 1.096981 1.866777 0.000000 20 C 3.008183 3.340792 4.415104 2.933076 0.000000 21 C 3.529884 3.340556 4.414881 2.932828 1.461838 22 H 3.099652 3.348037 4.328343 2.693436 1.087721 23 H 3.915798 3.347564 4.327883 2.692914 2.184171 21 22 23 21 C 0.000000 22 H 2.184169 0.000000 23 H 1.087721 2.454077 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8241354 0.9627609 0.9057185 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6861131591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000289 0.000000 0.000166 Rot= 1.000000 0.000000 0.000102 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) = -0.490322415179E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.65D-08 Max=8.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-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 -0.003712742 0.000142503 0.002397423 2 6 -0.003714371 -0.000142993 0.002398790 3 6 0.003950861 -0.000004656 -0.002839403 4 1 0.000377579 -0.000000185 -0.000282706 5 6 0.003950741 0.000004989 -0.002839466 6 1 0.000377490 0.000000211 -0.000282657 7 1 -0.000534649 -0.000000341 0.000360778 8 1 -0.000534405 0.000000271 0.000360539 9 6 -0.001690883 -0.000007710 0.000814885 10 1 0.000101958 0.000025192 0.000150963 11 1 -0.000146279 -0.000006912 -0.000184091 12 6 -0.001690323 0.000007253 0.000815138 13 1 0.000101900 -0.000025140 0.000151032 14 1 -0.000146142 0.000006805 -0.000183943 15 8 0.002684960 0.000020916 -0.001343016 16 8 0.002684341 -0.000020505 -0.001341835 17 6 0.000640385 0.000000175 0.000487067 18 1 0.000091950 0.000000074 0.000253738 19 1 -0.000157042 -0.000000053 -0.000019728 20 6 -0.001245090 0.000029462 0.000540657 21 6 -0.001246276 -0.000029354 0.000541273 22 1 -0.000071885 -0.000001522 0.000022222 23 1 -0.000072081 0.000001522 0.000022340 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950861 RMS 0.001304576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003940811 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.15633 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315369 1.419996 0.499396 2 6 0 -1.314840 -1.419986 0.499870 3 6 0 0.867264 0.672611 -1.211360 4 1 0 0.358307 1.450626 -1.735463 5 6 0 0.867392 -0.672925 -1.211148 6 1 0 0.358592 -1.451202 -1.735012 7 1 0 -1.267289 -2.506220 0.446209 8 1 0 -1.268275 2.506234 0.445423 9 6 0 -2.177186 -0.772082 -0.543733 10 1 0 -1.887615 -1.143591 -1.547148 11 1 0 -3.218896 -1.130032 -0.389562 12 6 0 -2.177312 0.771428 -0.544127 13 1 0 -1.887486 1.142480 -1.547639 14 1 0 -3.219128 1.129282 -0.390470 15 8 0 1.777566 -1.167024 -0.262584 16 8 0 1.777343 1.167185 -0.262958 17 6 0 2.403035 0.000238 0.346564 18 1 0 3.467225 0.000295 0.077519 19 1 0 2.168018 0.000389 1.418120 20 6 0 -0.669994 0.731239 1.453658 21 6 0 -0.669683 -0.730673 1.453877 22 1 0 -0.086393 1.227519 2.225848 23 1 0 -0.085808 -1.226476 2.226166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.839982 0.000000 3 C 2.872135 3.474025 0.000000 4 H 2.792262 4.004566 1.067252 0.000000 5 C 3.474295 2.871902 1.345536 2.245783 0.000000 6 H 4.004810 2.792140 2.245783 2.901828 1.067252 7 H 3.926870 1.088597 4.172387 4.801967 3.265680 8 H 1.088597 3.926874 3.266134 2.918277 4.172811 9 C 2.576054 1.500842 3.435336 3.576224 3.118450 10 H 3.329833 2.143536 3.316730 3.436508 2.815047 11 H 3.303983 2.121459 4.541098 4.611683 4.193054 12 C 1.500842 2.576059 3.118398 2.882699 3.435302 13 H 2.143522 3.329632 2.814694 2.274602 3.316365 14 H 2.121479 3.304207 4.192971 3.835402 4.541047 15 O 4.103600 3.195043 2.261213 3.322011 1.404394 16 O 3.195304 4.103287 1.404392 2.064527 2.261212 17 C 3.983165 3.982856 2.288626 3.258738 2.288627 18 H 5.006669 5.006369 2.978761 3.880171 2.978761 19 H 3.872122 3.871816 3.009653 3.914502 3.009656 20 C 1.342203 2.439940 3.077161 3.427158 3.381778 21 C 2.439943 1.342203 3.381553 3.998340 3.077059 22 H 2.127925 3.390777 3.609957 3.992433 4.041576 23 H 3.390777 2.127925 4.041221 4.801939 3.609728 6 7 8 9 10 6 H 0.000000 7 H 2.917923 0.000000 8 H 4.802322 5.012454 0.000000 9 C 2.882797 2.194341 3.542867 0.000000 10 H 2.274943 2.492997 4.204182 1.108473 0.000000 11 H 3.835597 2.530055 4.210053 1.112230 1.764228 12 C 3.576185 3.542863 2.194336 1.543510 2.181117 13 H 3.436155 4.203937 2.493099 2.181124 2.286071 14 H 4.611591 4.210295 2.529929 2.173550 2.876940 15 O 2.064531 3.401025 4.824028 3.984355 3.883839 16 O 3.322010 4.823547 3.401565 4.413377 4.518932 17 C 3.258740 4.445620 4.446157 4.729433 4.827439 18 H 3.880169 5.369746 5.370292 5.730785 5.711596 19 H 3.914509 4.362228 4.362741 4.829739 5.152637 20 C 3.998582 3.442797 2.127225 2.919105 3.741981 21 C 3.427174 2.127226 3.442798 2.502943 3.264967 22 H 4.802288 4.301446 2.490356 4.005047 4.806461 23 H 3.992358 2.490359 4.301442 3.500382 4.182257 11 12 13 14 15 11 H 0.000000 12 C 2.173554 0.000000 13 H 2.877170 1.108475 0.000000 14 H 2.259314 1.112228 1.764224 0.000000 15 O 4.998212 4.413379 4.518603 5.500575 0.000000 16 O 5.500513 3.984342 3.883554 4.998242 2.334209 17 C 5.781479 4.729444 4.827141 5.781581 1.457661 18 H 6.797059 5.730784 5.711274 6.797127 2.081647 19 H 5.793480 4.829784 5.152399 5.793681 2.083284 20 C 3.654954 2.502951 3.264841 3.171329 3.541107 21 C 3.171157 2.919122 3.741771 3.655231 3.020872 22 H 4.712854 3.500389 4.182150 4.082744 3.924343 23 H 4.082594 4.005063 4.806205 4.713181 3.109593 16 17 18 19 20 16 O 0.000000 17 C 1.457660 0.000000 18 H 2.081647 1.097672 0.000000 19 H 2.083282 1.097026 1.866856 0.000000 20 C 3.020973 3.347167 4.420929 2.930822 0.000000 21 C 3.540809 3.346935 4.420711 2.930577 1.461913 22 H 3.109873 3.351892 4.330080 2.690844 1.087733 23 H 3.923861 3.351428 4.329630 2.690329 2.184192 21 22 23 21 C 0.000000 22 H 2.184190 0.000000 23 H 1.087732 2.453995 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194386 0.9549946 0.8998699 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1724466385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000312 0.000000 0.000188 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) = -0.498352545810E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.32D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003241207 0.000097472 0.002055368 2 6 -0.003242604 -0.000097884 0.002056516 3 6 0.003535096 -0.000003125 -0.002478190 4 1 0.000343195 -0.000000654 -0.000252616 5 6 0.003534997 0.000003438 -0.002478249 6 1 0.000343124 0.000000679 -0.000252581 7 1 -0.000452394 0.000004628 0.000302610 8 1 -0.000452180 -0.000004681 0.000302410 9 6 -0.001593204 -0.000006887 0.000771648 10 1 0.000065375 0.000020871 0.000135226 11 1 -0.000134148 -0.000005897 -0.000140820 12 6 -0.001592717 0.000006510 0.000771806 13 1 0.000065338 -0.000020835 0.000135276 14 1 -0.000134033 0.000005816 -0.000140709 15 8 0.002579576 0.000017112 -0.001317233 16 8 0.002579105 -0.000016751 -0.001316307 17 6 0.000585796 0.000000154 0.000443647 18 1 0.000080395 0.000000065 0.000244373 19 1 -0.000153981 -0.000000045 -0.000026900 20 6 -0.001273924 0.000021912 0.000561646 21 6 -0.001274924 -0.000021889 0.000562191 22 1 -0.000083256 -0.000001296 0.000030392 23 1 -0.000083427 0.000001290 0.000030497 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535096 RMS 0.001175929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003870633 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.41415 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327737 1.420307 0.507120 2 6 0 -1.327213 -1.420299 0.507597 3 6 0 0.880887 0.672591 -1.220858 4 1 0 0.373961 1.450572 -1.746925 5 6 0 0.881016 -0.672904 -1.220646 6 1 0 0.374244 -1.451147 -1.746472 7 1 0 -1.287412 -2.507121 0.459496 8 1 0 -1.288389 2.507132 0.458700 9 6 0 -2.183454 -0.772055 -0.540645 10 1 0 -1.884948 -1.142918 -1.541843 11 1 0 -3.226085 -1.130545 -0.395338 12 6 0 -2.183578 0.771399 -0.541038 13 1 0 -1.884820 1.141808 -1.542332 14 1 0 -3.226311 1.129792 -0.396242 15 8 0 1.785281 -1.167009 -0.266551 16 8 0 1.785058 1.167171 -0.266922 17 6 0 2.405327 0.000238 0.348284 18 1 0 3.471886 0.000299 0.088900 19 1 0 2.160483 0.000387 1.417696 20 6 0 -0.675178 0.731265 1.456048 21 6 0 -0.674871 -0.730699 1.456270 22 1 0 -0.090612 1.227476 2.227565 23 1 0 -0.090034 -1.226435 2.227887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840605 0.000000 3 C 2.902241 3.499064 0.000000 4 H 2.824431 4.027253 1.067228 0.000000 5 C 3.499327 2.902016 1.345495 2.245712 0.000000 6 H 4.027488 2.824312 2.245712 2.901719 1.067227 7 H 3.927924 1.088615 4.199486 4.826157 3.299895 8 H 1.088615 3.927927 3.300336 2.957112 4.199899 9 C 2.576143 1.500726 3.455413 3.596603 3.140574 10 H 3.328491 2.142012 3.323996 3.445421 2.823940 11 H 3.305299 2.122489 4.560702 4.631337 4.214124 12 C 1.500727 2.576148 3.140520 2.907997 3.455375 13 H 2.141998 3.328292 2.823588 2.288949 3.323629 14 H 2.122509 3.305519 4.214036 3.858653 4.560645 15 O 4.121122 3.217310 2.261141 3.321907 1.404327 16 O 3.217563 4.120815 1.404324 2.064441 2.261140 17 C 3.997197 3.996894 2.288707 3.258806 2.288708 18 H 5.022719 5.022426 2.980054 3.882098 2.980054 19 H 3.874661 3.874359 3.008519 3.912738 3.008522 20 C 1.342042 2.440069 3.096870 3.446322 3.399723 21 C 2.440071 1.342042 3.399502 4.014779 3.096772 22 H 2.127814 3.390897 3.625373 4.007764 4.055325 23 H 3.390897 2.127814 4.054976 4.814643 3.625150 6 7 8 9 10 6 H 0.000000 7 H 2.956768 0.000000 8 H 4.826500 5.014253 0.000000 9 C 2.908093 2.193998 3.543007 0.000000 10 H 2.289285 2.494686 4.204869 1.108622 0.000000 11 H 3.858849 2.526688 4.209126 1.112074 1.764447 12 C 3.596559 3.543004 2.193994 1.543455 2.180688 13 H 3.445063 4.204628 2.494788 2.180695 2.284726 14 H 4.631237 4.209365 2.526565 2.173804 2.876954 15 O 2.064444 3.429940 4.844869 3.997747 3.885555 16 O 3.321905 4.844397 3.430467 4.425450 4.520053 17 C 3.258807 4.464923 4.465450 4.737461 4.825541 18 H 3.882097 5.392163 5.392698 5.742450 5.715063 19 H 3.912744 4.369637 4.370145 4.827169 5.141161 20 C 4.015015 3.443123 2.127072 2.919187 3.736772 21 C 3.446337 2.127073 3.443124 2.503039 3.259278 22 H 4.814986 4.301816 2.490195 4.005134 4.800714 23 H 4.007690 2.490197 4.301813 3.500519 4.176070 11 12 13 14 15 11 H 0.000000 12 C 2.173808 0.000000 13 H 2.877182 1.108624 0.000000 14 H 2.260337 1.112071 1.764444 0.000000 15 O 5.013153 4.425451 4.519724 5.514360 0.000000 16 O 5.514303 3.997730 3.885270 5.013176 2.334180 17 C 5.791756 4.737471 4.825243 5.791852 1.457719 18 H 6.810001 5.742447 5.714741 6.810063 2.081727 19 H 5.794930 4.827211 5.140923 5.795125 2.083333 20 C 3.660751 2.503046 3.259151 3.177748 3.553119 21 C 3.177581 2.919202 3.736559 3.661021 3.034934 22 H 4.719224 3.500525 4.175960 4.089806 3.933593 23 H 4.089660 4.005148 4.800456 4.719543 3.121308 16 17 18 19 20 16 O 0.000000 17 C 1.457719 0.000000 18 H 2.081728 1.097647 0.000000 19 H 2.083331 1.097082 1.866943 0.000000 20 C 3.035029 3.354258 4.427363 2.928588 0.000000 21 C 3.552823 3.354030 4.427149 2.928345 1.461965 22 H 3.121577 3.356712 4.332580 2.688692 1.087741 23 H 3.933115 3.356257 4.332138 2.688184 2.184197 21 22 23 21 C 0.000000 22 H 2.184195 0.000000 23 H 1.087741 2.453911 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148970 0.9471231 0.8938895 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6535664603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000335 0.000000 0.000210 Rot= 1.000000 0.000000 0.000097 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) = -0.505543561187E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.03D-08 Max=8.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-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 -0.002822387 0.000065682 0.001754667 2 6 -0.002823578 -0.000066031 0.001755630 3 6 0.003163451 -0.000002164 -0.002165834 4 1 0.000310478 -0.000000992 -0.000224519 5 6 0.003163370 0.000002458 -0.002165890 6 1 0.000310421 0.000001016 -0.000224496 7 1 -0.000380023 0.000006745 0.000251245 8 1 -0.000379836 -0.000006786 0.000251077 9 6 -0.001495872 -0.000005840 0.000727550 10 1 0.000034942 0.000017046 0.000119818 11 1 -0.000123802 -0.000005012 -0.000104049 12 6 -0.001495432 0.000005526 0.000727628 13 1 0.000034922 -0.000017025 0.000119853 14 1 -0.000123706 0.000004952 -0.000103969 15 8 0.002460035 0.000014777 -0.001273000 16 8 0.002459700 -0.000014458 -0.001272287 17 6 0.000539499 0.000000138 0.000397144 18 1 0.000069028 0.000000057 0.000232126 19 1 -0.000147599 -0.000000040 -0.000033755 20 6 -0.001284785 0.000015701 0.000578117 21 6 -0.001285632 -0.000015740 0.000578593 22 1 -0.000091526 -0.000001169 0.000037132 23 1 -0.000091667 0.000001160 0.000037221 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163451 RMS 0.001061134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003796581 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.67197 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339732 1.420534 0.514466 2 6 0 -1.339214 -1.420527 0.514948 3 6 0 0.894485 0.672575 -1.230122 4 1 0 0.389717 1.450513 -1.758283 5 6 0 0.894613 -0.672887 -1.229910 6 1 0 0.389997 -1.451087 -1.757829 7 1 0 -1.306220 -2.507799 0.471756 8 1 0 -1.307189 2.507806 0.470952 9 6 0 -2.190009 -0.772031 -0.537410 10 1 0 -1.883501 -1.142307 -1.536553 11 1 0 -3.233387 -1.131020 -0.399997 12 6 0 -2.190132 0.771374 -0.537803 13 1 0 -1.883374 1.141197 -1.537040 14 1 0 -3.233608 1.130263 -0.400898 15 8 0 1.793450 -1.167000 -0.270803 16 8 0 1.793226 1.167163 -0.271173 17 6 0 2.407688 0.000239 0.349983 18 1 0 3.476650 0.000302 0.100838 19 1 0 2.152469 0.000385 1.417035 20 6 0 -0.680978 0.731282 1.458757 21 6 0 -0.680674 -0.730717 1.458981 22 1 0 -0.095702 1.227430 2.229785 23 1 0 -0.095131 -1.226389 2.230111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841062 0.000000 3 C 2.931682 3.523600 0.000000 4 H 2.856096 4.049649 1.067207 0.000000 5 C 3.523856 2.931464 1.345463 2.245646 0.000000 6 H 4.049876 2.855979 2.245645 2.901600 1.067207 7 H 3.928708 1.088629 4.225432 4.849486 3.332602 8 H 1.088629 3.928711 3.333031 2.994469 4.225834 9 C 2.576190 1.500619 3.475751 3.617350 3.162955 10 H 3.327239 2.140633 3.332402 3.455344 2.834132 11 H 3.306448 2.123401 4.580545 4.651466 4.235449 12 C 1.500619 2.576194 3.162899 2.933670 3.475709 13 H 2.140619 3.327040 2.833779 2.304684 3.332033 14 H 2.123420 3.306665 4.235356 3.882465 4.580483 15 O 4.138697 3.239640 2.261077 3.321813 1.404259 16 O 3.239885 4.138394 1.404257 2.064370 2.261077 17 C 4.010916 4.010619 2.288788 3.258878 2.288789 18 H 5.038421 5.038133 2.981775 3.884404 2.981775 19 H 3.876457 3.876158 3.006959 3.910601 3.006961 20 C 1.341906 2.440151 3.116986 3.465982 3.418057 21 C 2.440153 1.341906 3.417840 4.031661 3.116891 22 H 2.127726 3.390969 3.641331 4.023690 4.069573 23 H 3.390969 2.127726 4.069229 4.827853 3.641114 6 7 8 9 10 6 H 0.000000 7 H 2.994135 0.000000 8 H 4.849818 5.015605 0.000000 9 C 2.933764 2.193716 3.543092 0.000000 10 H 2.305016 2.496223 4.205418 1.108756 0.000000 11 H 3.882662 2.523776 4.208307 1.111932 1.764676 12 C 3.617300 3.543089 2.193712 1.543405 2.180298 13 H 3.454981 4.205180 2.496326 2.180304 2.283504 14 H 4.651359 4.208544 2.523656 2.174041 2.876991 15 O 2.064373 3.457903 4.865014 4.011861 3.888792 16 O 3.321812 4.864551 3.458417 4.438189 4.522518 17 C 3.258879 4.483101 4.483618 4.745807 4.824804 18 H 3.884404 5.413316 5.413841 5.754553 5.719949 19 H 3.910606 4.375736 4.376238 4.824271 5.130154 20 C 4.031892 3.443363 2.126955 2.919214 3.732062 21 C 3.465997 2.126956 3.443363 2.503073 3.254139 22 H 4.828190 4.302087 2.490092 4.005164 4.795538 23 H 4.023619 2.490093 4.302085 3.500590 4.170503 11 12 13 14 15 11 H 0.000000 12 C 2.174046 0.000000 13 H 2.877216 1.108758 0.000000 14 H 2.261283 1.111929 1.764673 0.000000 15 O 5.028626 4.438188 4.522186 5.528622 0.000000 16 O 5.528570 4.011843 3.888506 5.028643 2.334163 17 C 5.802064 4.745815 4.824505 5.802154 1.457776 18 H 6.823146 5.754548 5.719627 6.823203 2.081795 19 H 5.795613 4.824312 5.129915 5.795802 2.083382 20 C 3.665778 2.503079 3.254011 3.183304 3.566182 21 C 3.183141 2.919226 3.731848 3.666042 3.050211 22 H 4.724734 3.500595 4.170393 4.095899 3.944000 23 H 4.095756 4.005175 4.795279 4.725045 3.134460 16 17 18 19 20 16 O 0.000000 17 C 1.457775 0.000000 18 H 2.081795 1.097612 0.000000 19 H 2.083379 1.097149 1.867038 0.000000 20 C 3.050301 3.362092 4.434427 2.926495 0.000000 21 C 3.565889 3.361868 4.434217 2.926255 1.461999 22 H 3.134720 3.362531 4.335892 2.687094 1.087747 23 H 3.943527 3.362083 4.335458 2.686592 2.184188 21 22 23 21 C 0.000000 22 H 2.184186 0.000000 23 H 1.087747 2.453819 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104987 0.9391687 0.8877932 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1302197570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 0.000094 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) = -0.511991505843E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.77D-08 Max=8.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.81D-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 -0.002454189 0.000043675 0.001493640 2 6 -0.002455216 -0.000043976 0.001494452 3 6 0.002831786 -0.000001571 -0.001896027 4 1 0.000279847 -0.000001222 -0.000198776 5 6 0.002831715 0.000001851 -0.001896078 6 1 0.000279803 0.000001246 -0.000198763 7 1 -0.000317469 0.000006972 0.000206806 8 1 -0.000317308 -0.000007003 0.000206666 9 6 -0.001398889 -0.000004683 0.000682225 10 1 0.000010460 0.000013704 0.000105180 11 1 -0.000114719 -0.000004249 -0.000073639 12 6 -0.001398482 0.000004416 0.000682236 13 1 0.000010455 -0.000013697 0.000105204 14 1 -0.000114636 0.000004208 -0.000073586 15 8 0.002328394 0.000013628 -0.001213648 16 8 0.002328176 -0.000013343 -0.001213111 17 6 0.000501044 0.000000121 0.000348221 18 1 0.000058234 0.000000049 0.000217344 19 1 -0.000138351 -0.000000034 -0.000039964 20 6 -0.001278012 0.000010661 0.000588221 21 6 -0.001278708 -0.000010742 0.000588625 22 1 -0.000096909 -0.000001083 0.000042348 23 1 -0.000097027 0.000001072 0.000042423 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831786 RMS 0.000958464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003778447 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.92979 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351341 1.420697 0.521431 2 6 0 -1.350827 -1.420692 0.521916 3 6 0 0.908044 0.672564 -1.239163 4 1 0 0.405506 1.450450 -1.769487 5 6 0 0.908171 -0.672874 -1.238952 6 1 0 0.405783 -1.451022 -1.769032 7 1 0 -1.323695 -2.508298 0.482970 8 1 0 -1.324655 2.508303 0.482159 9 6 0 -2.196826 -0.772010 -0.534046 10 1 0 -1.883240 -1.141757 -1.531319 11 1 0 -3.240804 -1.131452 -0.403569 12 6 0 -2.196946 0.771351 -0.534439 13 1 0 -1.883112 1.140647 -1.531804 14 1 0 -3.241019 1.130693 -0.404468 15 8 0 1.802022 -1.166995 -0.275296 16 8 0 1.801798 1.167159 -0.275664 17 6 0 2.410140 0.000240 0.351620 18 1 0 3.481491 0.000304 0.113160 19 1 0 2.144132 0.000384 1.416111 20 6 0 -0.687372 0.731293 1.461788 21 6 0 -0.687072 -0.730727 1.462013 22 1 0 -0.101630 1.227378 2.232507 23 1 0 -0.101066 -1.226338 2.232838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841389 0.000000 3 C 2.960441 3.547621 0.000000 4 H 2.887161 4.071694 1.067190 0.000000 5 C 3.547870 2.960230 1.345438 2.245584 0.000000 6 H 4.071913 2.887048 2.245583 2.901473 1.067190 7 H 3.929280 1.088642 4.250210 4.871898 3.363781 8 H 1.088642 3.929282 3.364198 3.030250 4.250602 9 C 2.576206 1.500519 3.496312 3.638375 3.185550 10 H 3.326089 2.139402 3.341912 3.466211 2.845576 11 H 3.307440 2.124193 4.600612 4.671994 4.257013 12 C 1.500520 2.576210 3.185492 2.959608 3.496267 13 H 2.139388 3.325890 2.845222 2.321690 3.341539 14 H 2.124212 3.307654 4.256915 3.906747 4.600544 15 O 4.156275 3.261958 2.261020 3.321729 1.404192 16 O 3.262196 4.155977 1.404191 2.064314 2.261020 17 C 4.024335 4.024043 2.288866 3.258952 2.288867 18 H 5.053757 5.053475 2.983847 3.887025 2.983848 19 H 3.877638 3.877342 3.005033 3.908139 3.005035 20 C 1.341791 2.440198 3.137505 3.486074 3.436777 21 C 2.440200 1.341791 3.436564 4.048933 3.137413 22 H 2.127659 3.391002 3.657835 4.040162 4.084322 23 H 3.391002 2.127658 4.083983 4.841530 3.657622 6 7 8 9 10 6 H 0.000000 7 H 3.029925 0.000000 8 H 4.872220 5.016601 0.000000 9 C 2.959700 2.193485 3.543134 0.000000 10 H 2.322020 2.497576 4.205834 1.108875 0.000000 11 H 3.906945 2.521302 4.207606 1.111806 1.764910 12 C 3.638319 3.543133 2.193482 1.543361 2.179946 13 H 3.465843 4.205599 2.497679 2.179952 2.282404 14 H 4.671880 4.207842 2.521184 2.174260 2.877045 15 O 2.064317 3.484849 4.884430 4.026631 3.893506 16 O 3.321728 4.883975 3.485351 4.451531 4.526285 17 C 3.258953 4.500171 4.500679 4.754462 4.825218 18 H 3.887027 5.433200 5.433714 5.767029 5.726163 19 H 3.908142 4.380646 4.381143 4.821164 5.119722 20 C 4.049159 3.443536 2.126868 2.919198 3.727881 21 C 3.486088 2.126869 3.443536 2.503061 3.249584 22 H 4.841861 4.302279 2.490036 4.005149 4.790963 23 H 4.040092 2.490036 4.302277 3.500610 4.165594 11 12 13 14 15 11 H 0.000000 12 C 2.174264 0.000000 13 H 2.877268 1.108877 0.000000 14 H 2.262145 1.111804 1.764907 0.000000 15 O 5.044583 4.451527 4.525951 5.543314 0.000000 16 O 5.543266 4.026609 3.893218 5.044594 2.334153 17 C 5.812418 4.754467 4.824917 5.812504 1.457830 18 H 6.836456 5.767022 5.725841 6.836509 2.081850 19 H 5.795673 4.821203 5.119482 5.795858 2.083428 20 C 3.670066 2.503066 3.249454 3.188031 3.580229 21 C 3.187872 2.919209 3.727666 3.670325 3.066621 22 H 4.729418 3.500615 4.165482 4.101067 3.955501 23 H 4.100927 4.005159 4.790702 4.729723 3.148968 16 17 18 19 20 16 O 0.000000 17 C 1.457829 0.000000 18 H 2.081851 1.097568 0.000000 19 H 2.083425 1.097224 1.867139 0.000000 20 C 3.066706 3.370682 4.442135 2.924677 0.000000 21 C 3.579939 3.370461 4.441928 2.924440 1.462020 22 H 3.149220 3.369361 4.340057 2.686162 1.087752 23 H 3.955034 3.368920 4.339631 2.685666 2.184168 21 22 23 21 C 0.000000 22 H 2.184166 0.000000 23 H 1.087752 2.453716 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062337 0.9311553 0.8815994 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6033280065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000378 0.000000 0.000244 Rot= 1.000000 0.000000 0.000090 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) = -0.517781218766E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-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 -0.002133712 0.000028759 0.001269972 2 6 -0.002134591 -0.000029019 0.001270656 3 6 0.002535986 -0.000001211 -0.001662939 4 1 0.000251553 -0.000001366 -0.000175543 5 6 0.002535928 0.000001475 -0.001662990 6 1 0.000251519 0.000001389 -0.000175535 7 1 -0.000264347 0.000006133 0.000169147 8 1 -0.000264210 -0.000006156 0.000169031 9 6 -0.001302354 -0.000003541 0.000635699 10 1 -0.000008446 0.000010867 0.000091674 11 1 -0.000106448 -0.000003581 -0.000049257 12 6 -0.001301965 0.000003313 0.000635652 13 1 -0.000008436 -0.000010873 0.000091688 14 1 -0.000106373 0.000003555 -0.000049227 15 8 0.002187119 0.000013315 -0.001142637 16 8 0.002187006 -0.000013057 -0.001142243 17 6 0.000469704 0.000000109 0.000297884 18 1 0.000048375 0.000000043 0.000200501 19 1 -0.000126807 -0.000000031 -0.000045203 20 6 -0.001254744 0.000006694 0.000590628 21 6 -0.001255316 -0.000006804 0.000590964 22 1 -0.000099673 -0.000001016 0.000046008 23 1 -0.000099766 0.000001003 0.000046068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535986 RMS 0.000866279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003866483 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.18762 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362566 1.420811 0.528025 2 6 0 -1.362057 -1.420807 0.528514 3 6 0 0.921552 0.672555 -1.247992 4 1 0 0.421275 1.450385 -1.780505 5 6 0 0.921679 -0.672864 -1.247781 6 1 0 0.421550 -1.450955 -1.780050 7 1 0 -1.339878 -2.508660 0.493166 8 1 0 -1.340829 2.508662 0.492348 9 6 0 -2.203872 -0.771991 -0.530574 10 1 0 -1.884089 -1.141266 -1.526170 11 1 0 -3.248329 -1.131840 -0.406123 12 6 0 -2.203990 0.771331 -0.530967 13 1 0 -1.883960 1.140155 -1.526654 14 1 0 -3.248539 1.131080 -0.407021 15 8 0 1.810939 -1.166991 -0.279982 16 8 0 1.810714 1.167155 -0.280348 17 6 0 2.412708 0.000240 0.353155 18 1 0 3.486392 0.000307 0.125678 19 1 0 2.135652 0.000382 1.414908 20 6 0 -0.694323 0.731297 1.465131 21 6 0 -0.694025 -0.730733 1.465358 22 1 0 -0.108342 1.227321 2.235714 23 1 0 -0.107784 -1.226281 2.236048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841618 0.000000 3 C 2.988531 3.571136 0.000000 4 H 2.917580 4.093359 1.067177 0.000000 5 C 3.571378 2.988327 1.345419 2.245526 0.000000 6 H 4.093571 2.917470 2.245525 2.901340 1.067176 7 H 3.929691 1.088653 4.273854 4.893391 3.393477 8 H 1.088653 3.929692 3.393883 3.064445 4.274237 9 C 2.576200 1.500427 3.517055 3.659601 3.208315 10 H 3.325047 2.138314 3.352454 3.477936 2.858188 11 H 3.308287 2.124870 4.620876 4.692846 4.278787 12 C 1.500428 2.576203 3.208254 2.985712 3.517007 13 H 2.138299 3.324849 2.857831 2.339827 3.352077 14 H 2.124888 3.308499 4.278684 3.931406 4.620803 15 O 4.173814 3.284203 2.260969 3.321655 1.404129 16 O 3.284435 4.173522 1.404127 2.064275 2.260969 17 C 4.037487 4.037200 2.288936 3.259023 2.288937 18 H 5.068738 5.068461 2.986183 3.889884 2.986185 19 H 3.878364 3.878072 3.002814 3.905415 3.002816 20 C 1.341695 2.440220 3.158408 3.506537 3.455868 21 C 2.440221 1.341695 3.455659 4.066546 3.158318 22 H 2.127609 3.391005 3.674868 4.057126 4.099559 23 H 3.391005 2.127608 4.099225 4.855630 3.674660 6 7 8 9 10 6 H 0.000000 7 H 3.064128 0.000000 8 H 4.893704 5.017322 0.000000 9 C 2.985804 2.193297 3.543147 0.000000 10 H 2.340157 2.498730 4.206128 1.108980 0.000000 11 H 3.931606 2.519235 4.207025 1.111697 1.765147 12 C 3.659539 3.543146 2.193294 1.543322 2.179631 13 H 3.477562 4.205894 2.498833 2.179638 2.281421 14 H 4.692725 4.207259 2.519118 2.174459 2.877112 15 O 2.064277 3.510766 4.903117 4.041971 3.899599 16 O 3.321654 4.902670 3.511257 4.465401 4.531274 17 C 3.259025 4.516203 4.516702 4.763416 4.826734 18 H 3.889886 5.451866 5.452371 5.779811 5.733572 19 H 3.905417 4.384542 4.385033 4.817980 5.109953 20 C 4.066768 3.443658 2.126806 2.919153 3.724234 21 C 3.506551 2.126807 3.443658 2.503015 3.245617 22 H 4.855956 4.302407 2.490017 4.005103 4.786988 23 H 4.057057 2.490018 4.302406 3.500595 4.161342 11 12 13 14 15 11 H 0.000000 12 C 2.174463 0.000000 13 H 2.877334 1.108982 0.000000 14 H 2.262920 1.111694 1.765145 0.000000 15 O 5.060963 4.465394 4.530937 5.558380 0.000000 16 O 5.558338 4.041947 3.899310 5.060967 2.334146 17 C 5.822839 4.763419 4.826432 5.822920 1.457881 18 H 6.849893 5.779802 5.733248 6.849943 2.081895 19 H 5.795286 4.818018 5.109711 5.795466 2.083470 20 C 3.673666 2.503020 3.245486 3.191990 3.595171 21 C 3.191833 2.919162 3.724017 3.673921 3.084052 22 H 4.733336 3.500599 4.161229 4.105381 3.968009 23 H 4.105243 4.005111 4.786726 4.733637 3.164714 16 17 18 19 20 16 O 0.000000 17 C 1.457880 0.000000 18 H 2.081895 1.097516 0.000000 19 H 2.083468 1.097305 1.867247 0.000000 20 C 3.084133 3.380026 4.450489 2.923272 0.000000 21 C 3.594884 3.379809 4.450287 2.923038 1.462030 22 H 3.164959 3.377196 4.345104 2.686003 1.087755 23 H 3.967546 3.376762 4.344684 2.685513 2.184137 21 22 23 21 C 0.000000 22 H 2.184136 0.000000 23 H 1.087755 2.453603 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020935 0.9231067 0.8753272 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0738793695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000395 0.000000 0.000256 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) = -0.522986230711E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.31D-08 Max=7.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001857239 0.000018851 0.001080659 2 6 -0.001857989 -0.000019079 0.001081234 3 6 0.002272066 -0.000000975 -0.001461318 4 1 0.000225701 -0.000001442 -0.000154804 5 6 0.002272008 0.000001226 -0.001461358 6 1 0.000225672 0.000001464 -0.000154800 7 1 -0.000219985 0.000004857 0.000137879 8 1 -0.000219869 -0.000004876 0.000137783 9 6 -0.001206563 -0.000002533 0.000588319 10 1 -0.000022297 0.000008511 0.000079537 11 1 -0.000098649 -0.000003010 -0.000030391 12 6 -0.001206183 0.000002335 0.000588224 13 1 -0.000022273 -0.000008526 0.000079545 14 1 -0.000098581 0.000002997 -0.000030383 15 8 0.002038998 0.000013473 -0.001063414 16 8 0.002038965 -0.000013236 -0.001063129 17 6 0.000444456 0.000000096 0.000247396 18 1 0.000039743 0.000000035 0.000182170 19 1 -0.000113608 -0.000000026 -0.000049204 20 6 -0.001216802 0.000003721 0.000584717 21 6 -0.001217264 -0.000003849 0.000584991 22 1 -0.000100118 -0.000000953 0.000048150 23 1 -0.000100191 0.000000940 0.000048197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272066 RMS 0.000783094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004071364 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.44546 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373432 1.420888 0.534275 2 6 0 -1.372928 -1.420886 0.534768 3 6 0 0.935004 0.672549 -1.256623 4 1 0 0.436990 1.450317 -1.791322 5 6 0 0.935132 -0.672856 -1.256412 6 1 0 0.437263 -1.450886 -1.790866 7 1 0 -1.354863 -2.508919 0.502414 8 1 0 -1.355807 2.508919 0.501588 9 6 0 -2.211113 -0.771974 -0.527018 10 1 0 -1.885938 -1.140830 -1.521125 11 1 0 -3.255952 -1.132185 -0.407765 12 6 0 -2.211229 0.771314 -0.527412 13 1 0 -1.885807 1.139718 -1.521609 14 1 0 -3.256156 1.131425 -0.408663 15 8 0 1.820138 -1.166986 -0.284809 16 8 0 1.819913 1.167152 -0.285174 17 6 0 2.415421 0.000241 0.354547 18 1 0 3.491343 0.000310 0.138196 19 1 0 2.127214 0.000381 1.413415 20 6 0 -0.701780 0.731299 1.468769 21 6 0 -0.701485 -0.730735 1.468997 22 1 0 -0.115770 1.227259 2.239373 23 1 0 -0.115216 -1.226220 2.239710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841774 0.000000 3 C 3.015992 3.594176 0.000000 4 H 2.947354 4.114644 1.067166 0.000000 5 C 3.594412 3.015794 1.345405 2.245471 0.000000 6 H 4.114849 2.947246 2.245470 2.901203 1.067166 7 H 3.929981 1.088664 4.296445 4.914011 3.421793 8 H 1.088664 3.929982 3.422189 3.097127 4.296820 9 C 2.576179 1.500343 3.537941 3.680963 3.231207 10 H 3.324115 2.137360 3.363930 3.490422 2.871847 11 H 3.309004 2.125440 4.641308 4.713954 4.300740 12 C 1.500344 2.576182 3.231143 3.011905 3.537888 13 H 2.137346 3.323916 2.871488 2.358941 3.363547 14 H 2.125459 3.309215 4.300632 3.956357 4.641229 15 O 4.191286 3.306333 2.260922 3.321589 1.404070 16 O 3.306559 4.190999 1.404068 2.064252 2.260922 17 C 4.050426 4.050144 2.288996 3.259089 2.288997 18 H 5.083400 5.083128 2.988694 3.892895 2.988695 19 H 3.878821 3.878532 3.000380 3.902501 3.000381 20 C 1.341614 2.440224 3.179666 3.527318 3.475304 21 C 2.440225 1.341614 3.475098 4.084457 3.179579 22 H 2.127573 3.390987 3.692401 4.074531 4.115258 23 H 3.390988 2.127572 4.114928 4.870113 3.692196 6 7 8 9 10 6 H 0.000000 7 H 3.096818 0.000000 8 H 4.914316 5.017838 0.000000 9 C 3.011997 2.193142 3.543140 0.000000 10 H 2.359271 2.499684 4.206314 1.109073 0.000000 11 H 3.956561 2.517530 4.206556 1.111603 1.765385 12 C 3.680896 3.543139 2.193140 1.543288 2.179352 13 H 3.490040 4.206081 2.499788 2.179358 2.280548 14 H 4.713826 4.206790 2.517415 2.174638 2.877188 15 O 2.064255 3.535694 4.921110 4.057793 3.906937 16 O 3.321588 4.920670 3.536174 4.479717 4.537366 17 C 3.259091 4.531312 4.531804 4.772661 4.829273 18 H 3.892897 5.469423 5.469921 5.792835 5.742011 19 H 3.902502 4.387638 4.388123 4.814862 5.100910 20 C 4.084674 3.443743 2.126763 2.919089 3.721097 21 C 3.527332 2.126764 3.443744 2.502949 3.242212 22 H 4.870434 4.302488 2.490028 4.005037 4.783586 23 H 4.074463 2.490028 4.302487 3.500559 4.157720 11 12 13 14 15 11 H 0.000000 12 C 2.174642 0.000000 13 H 2.877410 1.109075 0.000000 14 H 2.263610 1.111600 1.765382 0.000000 15 O 5.077697 4.479707 4.537023 5.573759 0.000000 16 O 5.573722 4.057766 3.906646 5.077697 2.334137 17 C 5.833350 4.772661 4.828968 5.833426 1.457929 18 H 6.863425 5.792823 5.741684 6.863470 2.081931 19 H 5.794642 4.814897 5.100666 5.794817 2.083508 20 C 3.676648 2.502953 3.242080 3.195261 3.610898 21 C 3.195105 2.919097 3.720878 3.676900 3.102375 22 H 4.736566 3.500563 4.157605 4.108931 3.981412 23 H 4.108794 4.005044 4.783323 4.736864 3.181557 16 17 18 19 20 16 O 0.000000 17 C 1.457928 0.000000 18 H 2.081932 1.097458 0.000000 19 H 2.083506 1.097390 1.867360 0.000000 20 C 3.102454 3.390115 4.459490 2.922415 0.000000 21 C 3.610615 3.389901 4.459290 2.922183 1.462033 22 H 3.181795 3.386011 4.351047 2.686710 1.087758 23 H 3.980954 3.385583 4.350633 2.686225 2.184099 21 22 23 21 C 0.000000 22 H 2.184097 0.000000 23 H 1.087757 2.453479 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980711 0.9150448 0.8689944 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5428202902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527669385597E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-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 -0.001620374 0.000012393 0.000922103 2 6 -0.001621010 -0.000012594 0.000922582 3 6 0.002036288 -0.000000808 -0.001286480 4 1 0.000202268 -0.000001463 -0.000136433 5 6 0.002036226 0.000001046 -0.001286509 6 1 0.000202245 0.000001485 -0.000136432 7 1 -0.000183492 0.000003560 0.000112408 8 1 -0.000183396 -0.000003577 0.000112330 9 6 -0.001112036 -0.000001725 0.000540640 10 1 -0.000031732 0.000006603 0.000068874 11 1 -0.000091116 -0.000002511 -0.000016384 12 6 -0.001111653 0.000001550 0.000540500 13 1 -0.000031694 -0.000006627 0.000068876 14 1 -0.000091052 0.000002509 -0.000016395 15 8 0.001886913 0.000013775 -0.000979237 16 8 0.001886949 -0.000013557 -0.000979041 17 6 0.000424090 0.000000086 0.000198117 18 1 0.000032509 0.000000029 0.000162976 19 1 -0.000099425 -0.000000022 -0.000051804 20 6 -0.001166461 0.000001620 0.000570638 21 6 -0.001166824 -0.000001757 0.000570857 22 1 -0.000098583 -0.000000894 0.000048889 23 1 -0.000098638 0.000000880 0.000048924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036288 RMS 0.000707629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004361457 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.70330 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383977 1.420940 0.540219 2 6 0 -1.383477 -1.420939 0.540714 3 6 0 0.948401 0.672544 -1.265074 4 1 0 0.452633 1.450248 -1.801936 5 6 0 0.948528 -0.672851 -1.264863 6 1 0 0.452904 -1.450815 -1.801479 7 1 0 -1.368786 -2.509104 0.510815 8 1 0 -1.369722 2.509102 0.509984 9 6 0 -2.218512 -0.771960 -0.523403 10 1 0 -1.888653 -1.140446 -1.516195 11 1 0 -3.263656 -1.132491 -0.408624 12 6 0 -2.218625 0.771298 -0.523798 13 1 0 -1.888517 1.139331 -1.516678 14 1 0 -3.263855 1.131730 -0.409524 15 8 0 1.829558 -1.166979 -0.289732 16 8 0 1.829333 1.167146 -0.290096 17 6 0 2.418308 0.000241 0.355758 18 1 0 3.496342 0.000312 0.150522 19 1 0 2.119000 0.000379 1.411632 20 6 0 -0.709688 0.731297 1.472673 21 6 0 -0.709395 -0.730734 1.472903 22 1 0 -0.123833 1.227192 2.243440 23 1 0 -0.123283 -1.226154 2.243780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841879 0.000000 3 C 3.042888 3.616794 0.000000 4 H 2.976522 4.135580 1.067159 0.000000 5 C 3.617024 3.042695 1.345395 2.245419 0.000000 6 H 4.135778 2.976417 2.245418 2.901062 1.067159 7 H 3.930183 1.088675 4.318104 4.933847 3.448884 8 H 1.088675 3.930185 3.449271 3.128438 4.318470 9 C 2.576150 1.500267 3.558933 3.702414 3.254186 10 H 3.323286 2.136528 3.376221 3.503563 2.886417 11 H 3.309608 2.125916 4.661875 4.735257 4.322835 12 C 1.500268 2.576152 3.254120 3.038129 3.558876 13 H 2.136514 3.323087 2.886053 2.378871 3.375831 14 H 2.125934 3.309818 4.322722 3.981526 4.661790 15 O 4.208676 3.328323 2.260880 3.321530 1.404015 16 O 3.328543 4.208394 1.404014 2.064246 2.260879 17 C 4.063224 4.062946 2.289042 3.259147 2.289043 18 H 5.097800 5.097533 2.991289 3.895969 2.991291 19 H 3.879202 3.878916 2.997810 3.899476 2.997811 20 C 1.341546 2.440217 3.201245 3.548372 3.495056 21 C 2.440217 1.341546 3.494853 4.102628 3.201160 22 H 2.127549 3.390955 3.710389 4.092326 4.131381 23 H 3.390955 2.127548 4.131055 4.884938 3.710188 6 7 8 9 10 6 H 0.000000 7 H 3.128136 0.000000 8 H 4.934143 5.018206 0.000000 9 C 3.038221 2.193014 3.543120 0.000000 10 H 2.379202 2.500451 4.206410 1.109155 0.000000 11 H 3.981733 2.516141 4.206188 1.111523 1.765619 12 C 3.702340 3.543119 2.193012 1.543258 2.179105 13 H 3.503173 4.206177 2.500556 2.179111 2.279776 14 H 4.735122 4.206423 2.516026 2.174798 2.877271 15 O 2.064248 3.559716 4.938473 4.074005 3.915355 16 O 3.321529 4.938040 3.560187 4.494398 4.544416 17 C 3.259149 4.545650 4.546135 4.782188 4.832731 18 H 3.895972 5.486023 5.486513 5.806043 5.751299 19 H 3.899478 4.390174 4.390654 4.811952 5.092635 20 C 4.102841 3.443803 2.126736 2.919015 3.718428 21 C 3.548385 2.126737 3.443803 2.502872 3.239324 22 H 4.885255 4.302534 2.490061 4.004960 4.780706 23 H 4.092259 2.490061 4.302534 3.500510 4.154670 11 12 13 14 15 11 H 0.000000 12 C 2.174803 0.000000 13 H 2.877493 1.109158 0.000000 14 H 2.264222 1.111520 1.765617 0.000000 15 O 5.094718 4.494385 4.544067 5.589390 0.000000 16 O 5.589358 4.073976 3.915060 5.094712 2.334125 17 C 5.843978 4.782185 4.832421 5.844049 1.457973 18 H 6.877024 5.806029 5.750968 6.877066 2.081961 19 H 5.793937 4.811985 5.092387 5.794109 2.083541 20 C 3.679094 2.502876 3.239190 3.197935 3.627298 21 C 3.197780 2.919022 3.718208 3.679344 3.121454 22 H 4.739202 3.500514 4.154554 4.111821 3.995591 23 H 4.111685 4.004967 4.780441 4.739497 3.199339 16 17 18 19 20 16 O 0.000000 17 C 1.457973 0.000000 18 H 2.081961 1.097396 0.000000 19 H 2.083538 1.097477 1.867477 0.000000 20 C 3.121530 3.400927 4.469129 2.922232 0.000000 21 C 3.627018 3.400716 4.468931 2.922003 1.462031 22 H 3.199574 3.395767 4.357890 2.688359 1.087759 23 H 3.995138 3.395344 4.357480 2.687878 2.184054 21 22 23 21 C 0.000000 22 H 2.184052 0.000000 23 H 1.087759 2.453346 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941605 0.9069881 0.8626170 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0109787092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000420 0.000000 0.000267 Rot= 1.000000 0.000000 0.000076 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) = -0.531884053777E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-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 -0.001418294 0.000008229 0.000790298 2 6 -0.001418826 -0.000008409 0.000790694 3 6 0.001825182 -0.000000680 -0.001134358 4 1 0.000181155 -0.000001450 -0.000120242 5 6 0.001825121 0.000000906 -0.001134382 6 1 0.000181132 0.000001471 -0.000120240 7 1 -0.000153837 0.000002464 0.000092005 8 1 -0.000153758 -0.000002479 0.000091942 9 6 -0.001019459 -0.000001139 0.000493332 10 1 -0.000037467 0.000005097 0.000059666 11 1 -0.000083754 -0.000002076 -0.000006485 12 6 -0.001019070 0.000000984 0.000493154 13 1 -0.000037414 -0.000005130 0.000059666 14 1 -0.000083691 0.000002084 -0.000006515 15 8 0.001733729 0.000013980 -0.000893015 16 8 0.001733819 -0.000013776 -0.000892887 17 6 0.000407284 0.000000075 0.000151345 18 1 0.000026728 0.000000023 0.000143562 19 1 -0.000084910 -0.000000018 -0.000052956 20 6 -0.001106250 0.000000256 0.000549204 21 6 -0.001106530 -0.000000398 0.000549373 22 1 -0.000095425 -0.000000835 0.000048407 23 1 -0.000095465 0.000000821 0.000048432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825182 RMS 0.000638833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004683900 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.96115 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394253 1.420973 0.545900 2 6 0 -1.393756 -1.420973 0.546399 3 6 0 0.961746 0.672542 -1.273363 4 1 0 0.468201 1.450178 -1.812358 5 6 0 0.961872 -0.672846 -1.273152 6 1 0 0.468470 -1.450743 -1.811901 7 1 0 -1.381807 -2.509236 0.518494 8 1 0 -1.382738 2.509232 0.517657 9 6 0 -2.226035 -0.771947 -0.519749 10 1 0 -1.892086 -1.140107 -1.511377 11 1 0 -3.271426 -1.132761 -0.408842 12 6 0 -2.226144 0.771284 -0.520146 13 1 0 -1.891945 1.138988 -1.511861 14 1 0 -3.271621 1.132001 -0.409746 15 8 0 1.839143 -1.166969 -0.294706 16 8 0 1.838919 1.167138 -0.295069 17 6 0 2.421399 0.000242 0.356757 18 1 0 3.501397 0.000314 0.162484 19 1 0 2.111180 0.000378 1.409567 20 6 0 -0.717989 0.731293 1.476814 21 6 0 -0.717698 -0.730731 1.477045 22 1 0 -0.132448 1.227121 2.247864 23 1 0 -0.131902 -1.226085 2.248205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841946 0.000000 3 C 3.069299 3.639056 0.000000 4 H 3.005157 4.156215 1.067155 0.000000 5 C 3.639280 3.069111 1.345388 2.245370 0.000000 6 H 4.156407 3.005054 2.245369 2.900920 1.067155 7 H 3.930324 1.088686 4.338975 4.953015 3.474932 8 H 1.088686 3.930326 3.475311 3.158566 4.339333 9 C 2.576115 1.500198 3.580004 3.723920 3.277222 10 H 3.322553 2.135804 3.389204 3.517260 2.901751 11 H 3.310116 2.126311 4.682549 4.756705 4.345040 12 C 1.500198 2.576118 3.277153 3.064344 3.579942 13 H 2.135789 3.322353 2.901380 2.399463 3.388805 14 H 2.126329 3.310327 4.344920 4.006847 4.682457 15 O 4.225980 3.350165 2.260840 3.321477 1.403965 16 O 3.350382 4.225704 1.403964 2.064254 2.260840 17 C 4.075960 4.075687 2.289075 3.259196 2.289076 18 H 5.112012 5.111749 2.993890 3.899024 2.993891 19 H 3.879699 3.879417 2.995182 3.896421 2.995183 20 C 1.341488 2.440201 3.223109 3.569663 3.515089 21 C 2.440202 1.341488 3.514890 4.121030 3.223025 22 H 2.127535 3.390912 3.728787 4.110466 4.147887 23 H 3.390912 2.127535 4.147564 4.900069 3.728588 6 7 8 9 10 6 H 0.000000 7 H 3.158271 0.000000 8 H 4.953303 5.018468 0.000000 9 C 3.064437 2.192907 3.543092 0.000000 10 H 2.399799 2.501055 4.206434 1.109229 0.000000 11 H 4.007058 2.515014 4.205907 1.111454 1.765848 12 C 3.723840 3.543091 2.192905 1.543232 2.178887 13 H 3.516858 4.206200 2.501161 2.178893 2.279095 14 H 4.756563 4.206142 2.514899 2.174942 2.877357 15 O 2.064256 3.582944 4.955290 4.090520 3.924675 16 O 3.321476 4.954865 3.583408 4.509365 4.552271 17 C 3.259197 4.559388 4.559866 4.791991 4.836990 18 H 3.899027 5.501843 5.502326 5.819391 5.761253 19 H 3.896422 4.392395 4.392870 4.809384 5.085150 20 C 4.121239 3.443844 2.126720 2.918938 3.716171 21 C 3.569675 2.126721 3.443844 2.502791 3.236887 22 H 4.900382 4.302555 2.490109 4.004879 4.778282 23 H 4.110399 2.490109 4.302555 3.500458 4.152120 11 12 13 14 15 11 H 0.000000 12 C 2.174946 0.000000 13 H 2.877580 1.109231 0.000000 14 H 2.264762 1.111452 1.765846 0.000000 15 O 5.111958 4.509347 4.551914 5.605212 0.000000 16 O 5.605185 4.090489 3.924375 5.111947 2.334107 17 C 5.854750 4.791986 4.836674 5.854817 1.458015 18 H 6.890676 5.819374 5.760916 6.890714 2.081986 19 H 5.793364 4.809415 5.084897 5.793532 2.083567 20 C 3.681091 2.502795 3.236752 3.200110 3.644256 21 C 3.199957 2.918944 3.715947 3.681341 3.141153 22 H 4.741340 3.500461 4.152002 4.114163 4.010424 23 H 4.114028 4.004885 4.778014 4.741635 3.217904 16 17 18 19 20 16 O 0.000000 17 C 1.458015 0.000000 18 H 2.081986 1.097332 0.000000 19 H 2.083564 1.097564 1.867598 0.000000 20 C 3.141227 3.412437 4.479399 2.922834 0.000000 21 C 3.643979 3.412228 4.479204 2.922606 1.462024 22 H 3.218135 3.406414 4.365627 2.691005 1.087760 23 H 4.009974 3.405994 4.365220 2.690528 2.184003 21 22 23 21 C 0.000000 22 H 2.184002 0.000000 23 H 1.087760 2.453206 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903564 0.8989515 0.8562083 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4790274661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000426 0.000000 0.000267 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) = -0.535675683963E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.78D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-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 -0.001246009 0.000005561 0.000681110 2 6 -0.001246446 -0.000005725 0.000681431 3 6 0.001635682 -0.000000562 -0.001001453 4 1 0.000162185 -0.000001416 -0.000105994 5 6 0.001635612 0.000000776 -0.001001463 6 1 0.000162163 0.000001435 -0.000105991 7 1 -0.000129931 0.000001640 0.000075869 8 1 -0.000129868 -0.000001654 0.000075819 9 6 -0.000929616 -0.000000750 0.000447101 10 1 -0.000040239 0.000003935 0.000051802 11 1 -0.000076558 -0.000001701 0.000000091 12 6 -0.000929210 0.000000612 0.000446886 13 1 -0.000040172 -0.000003974 0.000051801 14 1 -0.000076496 0.000001716 0.000000043 15 8 0.001582108 0.000013933 -0.000807277 16 8 0.001582239 -0.000013743 -0.000807201 17 6 0.000392695 0.000000067 0.000108256 18 1 0.000022319 0.000000018 0.000124521 19 1 -0.000070652 -0.000000015 -0.000052734 20 6 -0.001038778 -0.000000550 0.000521700 21 6 -0.001038986 0.000000409 0.000521822 22 1 -0.000091008 -0.000000776 0.000046922 23 1 -0.000091033 0.000000762 0.000046938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635682 RMS 0.000575878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004988897 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.21901 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404312 1.420993 0.551368 2 6 0 -1.403819 -1.420995 0.551868 3 6 0 0.975048 0.672541 -1.281510 4 1 0 0.483702 1.450108 -1.822606 5 6 0 0.975174 -0.672843 -1.281299 6 1 0 0.483969 -1.450671 -1.822149 7 1 0 -1.394097 -2.509331 0.525580 8 1 0 -1.395022 2.509325 0.524739 9 6 0 -2.233650 -0.771936 -0.516079 10 1 0 -1.896091 -1.139808 -1.506665 11 1 0 -3.279247 -1.132999 -0.408559 12 6 0 -2.233756 0.771272 -0.516478 13 1 0 -1.895942 1.138685 -1.507149 14 1 0 -3.279436 1.132242 -0.409469 15 8 0 1.848840 -1.166957 -0.299694 16 8 0 1.848617 1.167126 -0.300057 17 6 0 2.424721 0.000242 0.357518 18 1 0 3.506522 0.000316 0.173932 19 1 0 2.103901 0.000377 1.407235 20 6 0 -0.726627 0.731288 1.481157 21 6 0 -0.726337 -0.730727 1.481389 22 1 0 -0.141533 1.227047 2.252590 23 1 0 -0.140988 -1.226012 2.252933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841988 0.000000 3 C 3.095315 3.661035 0.000000 4 H 3.033348 4.176613 1.067153 0.000000 5 C 3.661253 3.095132 1.345384 2.245324 0.000000 6 H 4.176799 3.033247 2.245323 2.900778 1.067153 7 H 3.930422 1.088697 4.359212 4.971646 3.500134 8 H 1.088697 3.930423 3.500506 3.187723 4.359564 9 C 2.576079 1.500136 3.601130 3.745463 3.300292 10 H 3.321904 2.135171 3.402754 3.531415 2.917705 11 H 3.310547 2.126639 4.703302 4.778259 4.367324 12 C 1.500136 2.576081 3.300219 3.090529 3.601062 13 H 2.135156 3.321701 2.917325 2.420579 3.402344 14 H 2.126658 3.310759 4.367197 4.032270 4.703203 15 O 4.243206 3.371867 2.260803 3.321430 1.403920 16 O 3.372080 4.242934 1.403919 2.064274 2.260803 17 C 4.088717 4.088448 2.289094 3.259234 2.289095 18 H 5.126117 5.125857 2.996424 3.901986 2.996425 19 H 3.880493 3.880213 2.992568 3.893410 2.992569 20 C 1.341439 2.440182 3.245223 3.591163 3.535374 21 C 2.440182 1.341439 3.535177 4.139640 3.245140 22 H 2.127530 3.390862 3.747545 4.128911 4.164732 23 H 3.390863 2.127529 4.164412 4.915473 3.747347 6 7 8 9 10 6 H 0.000000 7 H 3.187433 0.000000 8 H 4.971927 5.018656 0.000000 9 C 3.090624 2.192816 3.543059 0.000000 10 H 2.420920 2.501521 4.206404 1.109295 0.000000 11 H 4.032487 2.514099 4.205696 1.111396 1.766070 12 C 3.745376 3.543059 2.192814 1.543208 2.178695 13 H 3.531001 4.206168 2.501629 2.178701 2.278492 14 H 4.778108 4.205933 2.513984 2.175070 2.877445 15 O 2.064277 3.605508 4.971658 4.107261 3.934721 16 O 3.321429 4.971239 3.605965 4.524548 4.560777 17 C 3.259235 4.572699 4.573172 4.802067 4.841932 18 H 3.901990 5.517069 5.517547 5.832843 5.771699 19 H 3.893410 4.394536 4.395007 4.807281 5.078462 20 C 4.139845 3.443872 2.126712 2.918861 3.714259 21 C 3.591173 2.126712 3.443872 2.502711 3.234831 22 H 4.915784 4.302558 2.490170 4.004799 4.776241 23 H 4.128842 2.490169 4.302557 3.500406 4.149987 11 12 13 14 15 11 H 0.000000 12 C 2.175074 0.000000 13 H 2.877669 1.109297 0.000000 14 H 2.265242 1.111394 1.766068 0.000000 15 O 5.129356 4.524524 4.560409 5.621173 0.000000 16 O 5.621152 4.107227 3.934413 5.129339 2.334084 17 C 5.865694 4.802058 4.841608 5.865756 1.458054 18 H 6.904373 5.832823 5.771354 6.904407 2.082008 19 H 5.793094 4.807309 5.078201 5.793259 2.083586 20 C 3.682725 2.502715 3.234694 3.201885 3.661665 21 C 3.201730 2.918867 3.714032 3.682976 3.161343 22 H 4.743078 3.500409 4.149868 4.116064 4.025791 23 H 4.115928 4.004804 4.775968 4.743374 3.237099 16 17 18 19 20 16 O 0.000000 17 C 1.458053 0.000000 18 H 2.082008 1.097268 0.000000 19 H 2.083584 1.097648 1.867721 0.000000 20 C 3.161417 3.424615 4.490290 2.924309 0.000000 21 C 3.661392 3.424408 4.490096 2.924083 1.462015 22 H 3.237329 3.417895 4.374242 2.694684 1.087760 23 H 4.025345 3.417479 4.373838 2.694209 2.183949 21 22 23 21 C 0.000000 22 H 2.183948 0.000000 23 H 1.087760 2.453059 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866539 0.8909462 0.8497788 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9474895633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000429 0.000000 0.000264 Rot= 1.000000 0.000000 0.000067 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) = -0.539083409730E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.62D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001098655 0.000003847 0.000590518 2 6 -0.001099007 -0.000003995 0.000590774 3 6 0.001465066 -0.000000450 -0.000884791 4 1 0.000145156 -0.000001369 -0.000093445 5 6 0.001464992 0.000000654 -0.000884793 6 1 0.000145135 0.000001387 -0.000093442 7 1 -0.000110709 0.000001074 0.000063196 8 1 -0.000110661 -0.000001087 0.000063159 9 6 -0.000843297 -0.000000524 0.000402609 10 1 -0.000040765 0.000003054 0.000045118 11 1 -0.000069572 -0.000001381 0.000004106 12 6 -0.000842873 0.000000401 0.000402361 13 1 -0.000040682 -0.000003099 0.000045116 14 1 -0.000069508 0.000001403 0.000004041 15 8 0.001434417 0.000013572 -0.000724078 16 8 0.001434582 -0.000013396 -0.000724044 17 6 0.000379065 0.000000061 0.000069773 18 1 0.000019110 0.000000014 0.000106381 19 1 -0.000057148 -0.000000012 -0.000051304 20 6 -0.000966569 -0.000000955 0.000489655 21 6 -0.000966708 0.000000816 0.000489734 22 1 -0.000085678 -0.000000716 0.000044674 23 1 -0.000085692 0.000000703 0.000044682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465066 RMS 0.000518126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005242129 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.47687 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414211 1.421005 0.556667 2 6 0 -1.413721 -1.421008 0.557170 3 6 0 0.988316 0.672541 -1.289534 4 1 0 0.499150 1.450038 -1.832703 5 6 0 0.988441 -0.672842 -1.289323 6 1 0 0.499415 -1.450599 -1.832245 7 1 0 -1.405819 -2.509400 0.532198 8 1 0 -1.406740 2.509392 0.531354 9 6 0 -2.241331 -0.771926 -0.512407 10 1 0 -1.900534 -1.139542 -1.502046 11 1 0 -3.287105 -1.133212 -0.407908 12 6 0 -2.241433 0.771261 -0.512808 13 1 0 -1.900375 1.138414 -1.502532 14 1 0 -3.287286 1.132457 -0.408827 15 8 0 1.858607 -1.166942 -0.304665 16 8 0 1.858386 1.167113 -0.305029 17 6 0 2.428296 0.000243 0.358025 18 1 0 3.511732 0.000318 0.184745 19 1 0 2.097284 0.000376 1.404658 20 6 0 -0.735548 0.731282 1.485669 21 6 0 -0.735260 -0.730722 1.485902 22 1 0 -0.151010 1.226970 2.257569 23 1 0 -0.150466 -1.225937 2.257912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842013 0.000000 3 C 3.121025 3.682804 0.000000 4 H 3.061190 4.196840 1.067154 0.000000 5 C 3.683017 3.120845 1.345382 2.245281 0.000000 6 H 4.197020 3.061089 2.245280 2.900638 1.067154 7 H 3.930490 1.088708 4.378966 4.989872 3.524680 8 H 1.088708 3.930491 3.525046 3.216117 4.379312 9 C 2.576042 1.500080 3.622296 3.767033 3.323378 10 H 3.321327 2.134615 3.416761 3.545947 2.934150 11 H 3.310915 2.126916 4.724111 4.799890 4.389661 12 C 1.500080 2.576044 3.323300 3.116673 3.622222 13 H 2.134599 3.321121 2.933759 2.442097 3.416337 14 H 2.126934 3.311130 4.389527 4.057755 4.724005 15 O 4.260364 3.393441 2.260768 3.321387 1.403879 16 O 3.393651 4.260098 1.403878 2.064305 2.260768 17 C 4.101571 4.101306 2.289100 3.259264 2.289101 18 H 5.140193 5.139937 2.998835 3.904796 2.998836 19 H 3.881736 3.881459 2.990032 3.890509 2.990032 20 C 1.341397 2.440160 3.267555 3.612850 3.555880 21 C 2.440160 1.341397 3.555686 4.158440 3.267471 22 H 2.127532 3.390808 3.766616 4.147625 4.181875 23 H 3.390809 2.127531 4.181557 4.931123 3.766418 6 7 8 9 10 6 H 0.000000 7 H 3.215831 0.000000 8 H 4.990146 5.018793 0.000000 9 C 3.116770 2.192737 3.543026 0.000000 10 H 2.442446 2.501880 4.206337 1.109356 0.000000 11 H 4.057980 2.513350 4.205538 1.111346 1.766283 12 C 3.766938 3.543025 2.192735 1.543187 2.178525 13 H 3.545517 4.206098 2.501989 2.178531 2.277956 14 H 4.799730 4.205778 2.513234 2.175185 2.877533 15 O 2.064308 3.627536 4.987670 4.124159 3.945328 16 O 3.321386 4.987257 3.627987 4.539884 4.569790 17 C 3.259265 4.585749 4.586216 4.812412 4.847447 18 H 3.904800 5.531882 5.532355 5.846376 5.782488 19 H 3.890509 4.396806 4.397273 4.805743 5.072563 20 C 4.158641 3.443892 2.126710 2.918788 3.712630 21 C 3.612858 2.126710 3.443892 2.502636 3.233084 22 H 4.931431 4.302547 2.490238 4.004722 4.774507 23 H 4.147554 2.490237 4.302547 3.500358 4.148191 11 12 13 14 15 11 H 0.000000 12 C 2.175190 0.000000 13 H 2.877760 1.109358 0.000000 14 H 2.265669 1.111344 1.766282 0.000000 15 O 5.146858 4.539855 4.569409 5.637225 0.000000 16 O 5.637211 4.124122 3.945011 5.146835 2.334055 17 C 5.876834 4.812399 4.847112 5.876892 1.458089 18 H 6.918114 5.846352 5.782133 6.918144 2.082028 19 H 5.793277 4.805768 5.072293 5.793439 2.083599 20 C 3.684076 2.502639 3.232944 3.203346 3.679428 21 C 3.203190 2.918793 3.712398 3.684328 3.181912 22 H 4.744504 3.500361 4.148069 4.117624 4.041587 23 H 4.117487 4.004726 4.774230 4.744803 3.256786 16 17 18 19 20 16 O 0.000000 17 C 1.458089 0.000000 18 H 2.082028 1.097204 0.000000 19 H 2.083597 1.097730 1.867846 0.000000 20 C 3.181987 3.437428 4.501788 2.926726 0.000000 21 C 3.679158 3.437223 4.501595 2.926501 1.462004 22 H 3.257017 3.430153 4.383714 2.699410 1.087760 23 H 4.041143 3.429738 4.383310 2.698938 2.183892 21 22 23 21 C 0.000000 22 H 2.183891 0.000000 23 H 1.087759 2.452907 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830490 0.8829812 0.8433372 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4167685541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 0.000063 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) = -0.542141482662E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.48D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-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 -0.000971748 0.000002735 0.000514838 2 6 -0.000972022 -0.000002872 0.000515034 3 6 0.001310996 -0.000000341 -0.000781893 4 1 0.000129854 -0.000001317 -0.000082366 5 6 0.001310909 0.000000535 -0.000781882 6 1 0.000129834 0.000001335 -0.000082363 7 1 -0.000095183 0.000000712 0.000053237 8 1 -0.000095148 -0.000000724 0.000053212 9 6 -0.000761215 -0.000000416 0.000360421 10 1 -0.000039696 0.000002395 0.000039435 11 1 -0.000062860 -0.000001110 0.000006257 12 6 -0.000760763 0.000000305 0.000360139 13 1 -0.000039599 -0.000002447 0.000039433 14 1 -0.000062793 0.000001138 0.000006176 15 8 0.001292655 0.000012912 -0.000644998 16 8 0.001292844 -0.000012746 -0.000645000 17 6 0.000365309 0.000000052 0.000036546 18 1 0.000016868 0.000000012 0.000089560 19 1 -0.000044787 -0.000000009 -0.000048898 20 6 -0.000891932 -0.000001102 0.000454646 21 6 -0.000892008 0.000000968 0.000454684 22 1 -0.000079756 -0.000000655 0.000041891 23 1 -0.000079757 0.000000643 0.000041890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310996 RMS 0.000465095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005427506 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.73474 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423996 1.421010 0.561839 2 6 0 -1.423509 -1.421014 0.562344 3 6 0 1.001561 0.672542 -1.297454 4 1 0 0.514560 1.449971 -1.842669 5 6 0 1.001685 -0.672841 -1.297243 6 1 0 0.514823 -1.450529 -1.842210 7 1 0 -1.417119 -2.509452 0.538462 8 1 0 -1.418035 2.509442 0.537614 9 6 0 -2.249056 -0.771918 -0.508747 10 1 0 -1.905297 -1.139306 -1.497509 11 1 0 -3.294986 -1.133402 -0.407001 12 6 0 -2.249153 0.771251 -0.509151 13 1 0 -1.905125 1.138171 -1.497996 14 1 0 -3.295160 1.132652 -0.407930 15 8 0 1.868407 -1.166926 -0.309597 16 8 0 1.868187 1.167098 -0.309961 17 6 0 2.432141 0.000243 0.358267 18 1 0 3.517045 0.000320 0.194839 19 1 0 2.091417 0.000376 1.401861 20 6 0 -0.744706 0.731275 1.490322 21 6 0 -0.744418 -0.730717 1.490554 22 1 0 -0.160810 1.226891 2.262752 23 1 0 -0.160265 -1.225859 2.263094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842025 0.000000 3 C 3.146507 3.704428 0.000000 4 H 3.088770 4.216960 1.067157 0.000000 5 C 3.704636 3.146330 1.345382 2.245241 0.000000 6 H 4.217133 3.088670 2.245240 2.900500 1.067157 7 H 3.930537 1.088718 4.398372 5.007813 3.548741 8 H 1.088718 3.930538 3.549102 3.243941 4.398712 9 C 2.576007 1.500030 3.643491 3.788629 3.346469 10 H 3.320811 2.134121 3.431128 3.560786 2.950973 11 H 3.311234 2.127152 4.744961 4.821576 4.412032 12 C 1.500030 2.576008 3.346387 3.142775 3.643410 13 H 2.134105 3.320600 2.950567 2.463918 3.430686 14 H 2.127171 3.311453 4.411889 4.083274 4.744845 15 O 4.277468 3.414902 2.260735 3.321349 1.403842 16 O 3.415110 4.277207 1.403841 2.064344 2.260735 17 C 4.114586 4.114323 2.289095 3.259286 2.289096 18 H 5.154313 5.154059 3.001080 3.907408 3.001081 19 H 3.883551 3.883277 2.987624 3.887773 2.987624 20 C 1.341361 2.440137 3.290074 3.634708 3.576582 21 C 2.440137 1.341361 3.576390 4.177416 3.289990 22 H 2.127540 3.390752 3.785957 4.166577 4.199278 23 H 3.390753 2.127539 4.198960 4.946993 3.785757 6 7 8 9 10 6 H 0.000000 7 H 3.243657 0.000000 8 H 5.008081 5.018894 0.000000 9 C 3.142875 2.192667 3.542991 0.000000 10 H 2.464277 2.502158 4.206247 1.109412 0.000000 11 H 4.083508 2.512727 4.205420 1.111302 1.766487 12 C 3.788524 3.542991 2.192666 1.543169 2.178374 13 H 3.560336 4.206002 2.502269 2.178380 2.277476 14 H 4.821405 4.205665 2.512609 2.175289 2.877619 15 O 2.064347 3.649145 5.003414 4.141159 3.956355 16 O 3.321348 5.003006 3.649593 4.555325 4.579187 17 C 3.259287 4.598678 4.599141 4.823023 4.853437 18 H 3.907412 5.546440 5.546910 5.859974 5.793495 19 H 3.887773 4.399377 4.399840 4.804848 5.067440 20 C 4.177613 3.443906 2.126711 2.918721 3.711223 21 C 3.634713 2.126712 3.443906 2.502566 3.231579 22 H 4.947300 4.302528 2.490312 4.004649 4.773016 23 H 4.166503 2.490311 4.302528 3.500316 4.146657 11 12 13 14 15 11 H 0.000000 12 C 2.175294 0.000000 13 H 2.877851 1.109414 0.000000 14 H 2.266054 1.111300 1.766485 0.000000 15 O 5.164421 4.555288 4.578789 5.653331 0.000000 16 O 5.653324 4.141118 3.956027 5.164391 2.334023 17 C 5.888189 4.823005 4.853088 5.888241 1.458123 18 H 6.931904 5.859946 5.793127 6.931929 2.082048 19 H 5.794029 4.804869 5.067159 5.794187 2.083606 20 C 3.685211 2.502569 3.231436 3.204571 3.697463 21 C 3.204413 2.918725 3.710985 3.685468 3.202761 22 H 4.745695 3.500319 4.146532 4.118929 4.057716 23 H 4.118790 4.004653 4.772732 4.746000 3.276847 16 17 18 19 20 16 O 0.000000 17 C 1.458122 0.000000 18 H 2.082048 1.097144 0.000000 19 H 2.083604 1.097807 1.867971 0.000000 20 C 3.202838 3.450842 4.513878 2.930125 0.000000 21 C 3.697196 3.450638 4.513686 2.929902 1.461992 22 H 3.277080 3.443126 4.394014 2.705180 1.087759 23 H 4.057274 3.442712 4.393609 2.704708 2.183833 21 22 23 21 C 0.000000 22 H 2.183831 0.000000 23 H 1.087759 2.452751 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795376 0.8750631 0.8368907 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8871890041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000425 0.000000 0.000250 Rot= 1.000000 0.000000 0.000059 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) = -0.544880406646E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-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 -0.000861364 0.000002003 0.000450883 2 6 -0.000861560 -0.000002131 0.000451023 3 6 0.001171473 -0.000000236 -0.000690693 4 1 0.000116074 -0.000001268 -0.000072549 5 6 0.001171382 0.000000420 -0.000690675 6 1 0.000116053 0.000001284 -0.000072545 7 1 -0.000082497 0.000000493 0.000045340 8 1 -0.000082475 -0.000000505 0.000045323 9 6 -0.000683941 -0.000000385 0.000320973 10 1 -0.000037593 0.000001905 0.000034576 11 1 -0.000056484 -0.000000884 0.000007140 12 6 -0.000683456 0.000000285 0.000320656 13 1 -0.000037481 -0.000001963 0.000034576 14 1 -0.000056413 0.000000918 0.000007042 15 8 0.001158384 0.000012014 -0.000571158 16 8 0.001158592 -0.000011860 -0.000571184 17 6 0.000350579 0.000000048 0.000008905 18 1 0.000015334 0.000000008 0.000074366 19 1 -0.000033836 -0.000000006 -0.000045780 20 6 -0.000816861 -0.000001091 0.000418111 21 6 -0.000816883 0.000000963 0.000418113 22 1 -0.000073517 -0.000000594 0.000038782 23 1 -0.000073508 0.000000581 0.000038774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171473 RMS 0.000416404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005542799 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.99260 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433709 1.421012 0.566918 2 6 0 -1.433223 -1.421017 0.567424 3 6 0 1.014791 0.672544 -1.305283 4 1 0 0.529948 1.449905 -1.852524 5 6 0 1.014914 -0.672841 -1.305072 6 1 0 0.530208 -1.450461 -1.852065 7 1 0 -1.428115 -2.509491 0.544462 8 1 0 -1.429029 2.509480 0.543613 9 6 0 -2.256809 -0.771910 -0.505107 10 1 0 -1.910289 -1.139093 -1.493040 11 1 0 -3.302881 -1.133574 -0.405926 12 6 0 -2.256900 0.771242 -0.505515 13 1 0 -1.910099 1.137950 -1.493529 14 1 0 -3.303046 1.132830 -0.406871 15 8 0 1.878212 -1.166908 -0.314472 16 8 0 1.877994 1.167081 -0.314836 17 6 0 2.436263 0.000244 0.358245 18 1 0 3.522476 0.000321 0.204160 19 1 0 2.086354 0.000375 1.398872 20 6 0 -0.754061 0.731268 1.495087 21 6 0 -0.753773 -0.730712 1.495320 22 1 0 -0.170874 1.226811 2.268098 23 1 0 -0.170327 -1.225781 2.268439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842029 0.000000 3 C 3.171827 3.725963 0.000000 4 H 3.116165 4.237025 1.067162 0.000000 5 C 3.726166 3.171652 1.345384 2.245205 0.000000 6 H 4.237192 3.116063 2.245204 2.900366 1.067162 7 H 3.930570 1.088728 4.417543 5.025571 3.572456 8 H 1.088728 3.930571 3.572815 3.271355 4.417879 9 C 2.575973 1.499985 3.664709 3.810251 3.369559 10 H 3.320345 2.133678 3.445776 3.575877 2.968086 11 H 3.311516 2.127359 4.765836 4.843304 4.434421 12 C 1.499986 2.575974 3.369470 3.168838 3.664618 13 H 2.133662 3.320127 2.967662 2.485965 3.445312 14 H 2.127378 3.311741 4.434267 4.108807 4.765710 15 O 4.294531 3.436265 2.260705 3.321315 1.403807 16 O 3.436473 4.294274 1.403806 2.064389 2.260705 17 C 4.127809 4.127549 2.289082 3.259302 2.289082 18 H 5.168532 5.168280 3.003130 3.909791 3.003131 19 H 3.886026 3.885754 2.985383 3.885243 2.985383 20 C 1.341329 2.440113 3.312757 3.656722 3.597455 21 C 2.440114 1.341329 3.597265 4.196557 3.312672 22 H 2.127552 3.390695 3.805531 4.185743 4.216907 23 H 3.390695 2.127551 4.216589 4.963065 3.805327 6 7 8 9 10 6 H 0.000000 7 H 3.271072 0.000000 8 H 5.025835 5.018970 0.000000 9 C 3.168941 2.192605 3.542958 0.000000 10 H 2.486337 2.502378 4.206144 1.109464 0.000000 11 H 4.109051 2.512197 4.205328 1.111263 1.766680 12 C 3.810135 3.542957 2.192603 1.543152 2.178239 13 H 3.575404 4.205893 2.502493 2.178245 2.277043 14 H 4.843120 4.205580 2.512076 2.175385 2.877702 15 O 2.064391 3.670435 5.018962 4.158216 3.967687 16 O 3.321314 5.018558 3.670881 4.570829 4.588866 17 C 3.259304 4.611600 4.612061 4.833893 4.859821 18 H 3.909796 5.560873 5.561341 5.873630 5.804627 19 H 3.885242 4.402378 4.402839 4.804646 5.063072 20 C 4.196750 3.443916 2.126716 2.918659 3.709989 21 C 3.656724 2.126716 3.443916 2.502503 3.230262 22 H 4.963370 4.302502 2.490389 4.004582 4.771711 23 H 4.185663 2.490389 4.302502 3.500280 4.145323 11 12 13 14 15 11 H 0.000000 12 C 2.175390 0.000000 13 H 2.877941 1.109466 0.000000 14 H 2.266404 1.111260 1.766679 0.000000 15 O 5.182008 4.570785 4.588447 5.669460 0.000000 16 O 5.669460 4.158172 3.967343 5.181971 2.333990 17 C 5.899769 4.833869 4.859455 5.899815 1.458154 18 H 6.945749 5.873597 5.804241 6.945768 2.082068 19 H 5.795428 4.804662 5.062775 5.795584 2.083608 20 C 3.686186 2.502505 3.230114 3.205624 3.715702 21 C 3.205462 2.918663 3.709744 3.686450 3.223811 22 H 4.746714 3.500282 4.145194 4.120048 4.074103 23 H 4.119906 4.004586 4.771417 4.747026 3.297182 16 17 18 19 20 16 O 0.000000 17 C 1.458153 0.000000 18 H 2.082069 1.097088 0.000000 19 H 2.083606 1.097880 1.868096 0.000000 20 C 3.223890 3.464819 4.526538 2.934522 0.000000 21 C 3.715438 3.464616 4.526346 2.934299 1.461980 22 H 3.297419 3.456757 4.405105 2.711969 1.087757 23 H 4.073661 3.456340 4.404698 2.711497 2.183772 21 22 23 21 C 0.000000 22 H 2.183770 0.000000 23 H 1.087757 2.452592 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7761165 0.8671977 0.8304455 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3590324702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 0.000056 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) = -0.547327750260E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.35D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-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 -0.000764239 0.000001510 0.000396035 2 6 -0.000764368 -0.000001629 0.000396126 3 6 0.001044827 -0.000000139 -0.000609511 4 1 0.000103627 -0.000001224 -0.000063813 5 6 0.001044732 0.000000314 -0.000609486 6 1 0.000103605 0.000001239 -0.000063807 7 1 -0.000071947 0.000000367 0.000038965 8 1 -0.000071939 -0.000000378 0.000038959 9 6 -0.000611865 -0.000000402 0.000284545 10 1 -0.000034908 0.000001538 0.000030391 11 1 -0.000050492 -0.000000692 0.000007233 12 6 -0.000611342 0.000000311 0.000284192 13 1 -0.000034778 -0.000001602 0.000030392 14 1 -0.000050415 0.000000733 0.000007116 15 8 0.001032726 0.000010967 -0.000503232 16 8 0.001032952 -0.000010822 -0.000503278 17 6 0.000334301 0.000000043 -0.000013114 18 1 0.000014252 0.000000005 0.000060976 19 1 -0.000024442 -0.000000004 -0.000042217 20 6 -0.000742983 -0.000001000 0.000381276 21 6 -0.000742947 0.000000878 0.000381237 22 1 -0.000067188 -0.000000531 0.000035516 23 1 -0.000067168 0.000000519 0.000035501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044827 RMS 0.000371743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005598256 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.25047 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443377 1.421010 0.571928 2 6 0 -1.442893 -1.421017 0.572435 3 6 0 1.028013 0.672546 -1.313035 4 1 0 0.545327 1.449842 -1.862285 5 6 0 1.028134 -0.672841 -1.312823 6 1 0 0.545582 -1.450396 -1.861824 7 1 0 -1.438898 -2.509521 0.550270 8 1 0 -1.439813 2.509508 0.549422 9 6 0 -2.264578 -0.771903 -0.501493 10 1 0 -1.915441 -1.138901 -1.488628 11 1 0 -3.310784 -1.133731 -0.404749 12 6 0 -2.264662 0.771235 -0.501906 13 1 0 -1.915228 1.137748 -1.489119 14 1 0 -3.310939 1.132995 -0.405714 15 8 0 1.888001 -1.166890 -0.319280 16 8 0 1.887785 1.167065 -0.319644 17 6 0 2.440662 0.000245 0.357965 18 1 0 3.528037 0.000322 0.212692 19 1 0 2.082114 0.000375 1.395719 20 6 0 -0.763580 0.731261 1.499944 21 6 0 -0.763291 -0.730706 1.500175 22 1 0 -0.181154 1.226730 2.273573 23 1 0 -0.180603 -1.225701 2.273911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842028 0.000000 3 C 3.197038 3.747449 0.000000 4 H 3.143432 4.257078 1.067169 0.000000 5 C 3.747648 3.196864 1.345387 2.245172 0.000000 6 H 4.257239 3.143328 2.245171 2.900238 1.067169 7 H 3.930593 1.088737 4.436565 5.043226 3.595936 8 H 1.088737 3.930594 3.596294 3.298484 4.436898 9 C 2.575941 1.499945 3.685945 3.831902 3.392643 10 H 3.319922 2.133277 3.460649 3.591182 2.985424 11 H 3.311768 2.127543 4.786729 4.865064 4.456818 12 C 1.499946 2.575943 3.392547 3.194867 3.685844 13 H 2.133260 3.319696 2.984976 2.508183 3.460157 14 H 2.127563 3.312001 4.456652 4.134341 4.786590 15 O 4.311561 3.457541 2.260676 3.321284 1.403775 16 O 3.457749 4.311310 1.403774 2.064436 2.260676 17 C 4.141269 4.141012 2.289062 3.259315 2.289063 18 H 5.182892 5.182641 3.004971 3.911931 3.004972 19 H 3.889206 3.888937 2.983335 3.882945 2.983336 20 C 1.341302 2.440091 3.335580 3.678882 3.618480 21 C 2.440091 1.341302 3.618292 4.215852 3.335492 22 H 2.127569 3.390638 3.825305 4.205101 4.234735 23 H 3.390638 2.127568 4.234415 4.979319 3.825096 6 7 8 9 10 6 H 0.000000 7 H 3.298198 0.000000 8 H 5.043485 5.019030 0.000000 9 C 3.194974 2.192548 3.542926 0.000000 10 H 2.508573 2.502558 4.206038 1.109514 0.000000 11 H 4.134599 2.511736 4.205255 1.111227 1.766862 12 C 3.831774 3.542925 2.192547 1.543138 2.178117 13 H 3.590680 4.205778 2.502678 2.178123 2.276649 14 H 4.864866 4.205516 2.511611 2.175473 2.877782 15 O 2.064439 3.691481 5.034371 4.175300 3.979237 16 O 3.321284 5.033971 3.691929 4.586370 4.598753 17 C 3.259317 4.624596 4.625056 4.845014 4.866538 18 H 3.911935 5.575277 5.575745 5.887341 5.815821 19 H 3.882944 4.405893 4.406352 4.805160 5.059432 20 C 4.216043 3.443923 2.126722 2.918604 3.708888 21 C 3.678878 2.126722 3.443923 2.502446 3.229089 22 H 4.979624 4.302472 2.490470 4.004520 4.770547 23 H 4.205013 2.490469 4.302472 3.500250 4.144140 11 12 13 14 15 11 H 0.000000 12 C 2.175478 0.000000 13 H 2.878029 1.109516 0.000000 14 H 2.266726 1.111224 1.766861 0.000000 15 O 5.199594 4.586315 4.598307 5.685589 0.000000 16 O 5.685598 4.175250 3.978874 5.199548 2.333955 17 C 5.911579 4.844984 4.866149 5.911619 1.458183 18 H 6.959654 5.887301 5.815413 6.959667 2.082089 19 H 5.797520 4.805171 5.059115 5.797673 2.083605 20 C 3.687045 2.502448 3.228935 3.206550 3.734091 21 C 3.206383 2.918608 3.708633 3.687317 3.244999 22 H 4.747607 3.500252 4.144006 4.121034 4.090685 23 H 4.120887 4.004524 4.770242 4.747930 3.317713 16 17 18 19 20 16 O 0.000000 17 C 1.458183 0.000000 18 H 2.082090 1.097037 0.000000 19 H 2.083603 1.097948 1.868219 0.000000 20 C 3.245082 3.479319 4.539742 2.939903 0.000000 21 C 3.733829 3.479115 4.539549 2.939680 1.461968 22 H 3.317958 3.470985 4.416945 2.719735 1.087755 23 H 4.090243 3.470565 4.416533 2.719260 2.183710 21 22 23 21 C 0.000000 22 H 2.183709 0.000000 23 H 1.087755 2.452432 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727825 0.8593896 0.8240072 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8325615231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000412 0.000000 0.000232 Rot= 1.000000 0.000000 0.000052 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) = -0.549508687072E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.11D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000677807 0.000001168 0.000348268 2 6 -0.000677871 -0.000001280 0.000348313 3 6 0.000929680 -0.000000047 -0.000536979 4 1 0.000092353 -0.000001186 -0.000056009 5 6 0.000929579 0.000000214 -0.000536946 6 1 0.000092330 0.000001200 -0.000056002 7 1 -0.000062986 0.000000295 0.000033698 8 1 -0.000062991 -0.000000306 0.000033701 9 6 -0.000545194 -0.000000443 0.000251273 10 1 -0.000031973 0.000001259 0.000026750 11 1 -0.000044918 -0.000000532 0.000006888 12 6 -0.000544619 0.000000362 0.000250873 13 1 -0.000031826 -0.000001331 0.000026755 14 1 -0.000044833 0.000000578 0.000006752 15 8 0.000916339 0.000009866 -0.000441513 16 8 0.000916577 -0.000009731 -0.000441576 17 6 0.000316207 0.000000040 -0.000029749 18 1 0.000013400 0.000000003 0.000049448 19 1 -0.000016640 -0.000000001 -0.000038452 20 6 -0.000671526 -0.000000875 0.000345079 21 6 -0.000671431 0.000000759 0.000344999 22 1 -0.000060943 -0.000000471 0.000032226 23 1 -0.000060910 0.000000459 0.000032203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929680 RMS 0.000330836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005612081 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.50834 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453022 1.421007 0.576887 2 6 0 -1.452538 -1.421016 0.577394 3 6 0 1.041231 0.672550 -1.320719 4 1 0 0.560704 1.449782 -1.871965 5 6 0 1.041351 -0.672842 -1.320506 6 1 0 0.560956 -1.450333 -1.871503 7 1 0 -1.449533 -2.509545 0.555936 8 1 0 -1.450449 2.509531 0.555089 9 6 0 -2.272358 -0.771898 -0.497906 10 1 0 -1.920709 -1.138727 -1.484265 11 1 0 -3.318691 -1.133874 -0.403511 12 6 0 -2.272432 0.771227 -0.498325 13 1 0 -1.920465 1.137561 -1.484758 14 1 0 -3.318833 1.133148 -0.404503 15 8 0 1.897760 -1.166873 -0.324016 16 8 0 1.897547 1.167049 -0.324381 17 6 0 2.445329 0.000245 0.357439 18 1 0 3.533732 0.000322 0.220447 19 1 0 2.078688 0.000375 1.392428 20 6 0 -0.773234 0.731254 1.504873 21 6 0 -0.772943 -0.730701 1.505103 22 1 0 -0.191610 1.226648 2.279150 23 1 0 -0.191053 -1.225622 2.279482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842023 0.000000 3 C 3.222172 3.768917 0.000000 4 H 3.170615 4.277147 1.067178 0.000000 5 C 3.769112 3.221998 1.345392 2.245142 0.000000 6 H 4.277302 3.170507 2.245141 2.900115 1.067178 7 H 3.930610 1.088745 4.455499 5.060833 3.619257 8 H 1.088745 3.930610 3.619617 3.325417 4.455830 9 C 2.575912 1.499909 3.707199 3.853588 3.415721 10 H 3.319536 2.132911 3.475710 3.606675 3.002943 11 H 3.311997 2.127711 4.807636 4.886855 4.479219 12 C 1.499910 2.575913 3.415616 3.220867 3.707085 13 H 2.132892 3.319298 3.002464 2.530537 3.475183 14 H 2.127732 3.312240 4.479036 4.159870 4.807481 15 O 4.328567 3.478739 2.260649 3.321257 1.403744 16 O 3.478949 4.328319 1.403743 2.064486 2.260649 17 C 4.154980 4.154724 2.289039 3.259327 2.289040 18 H 5.197414 5.197163 3.006600 3.913824 3.006601 19 H 3.893106 3.892838 2.981493 3.880891 2.981493 20 C 1.341278 2.440069 3.358526 3.701176 3.639639 21 C 2.440069 1.341278 3.639452 4.235293 3.358434 22 H 2.127588 3.390581 3.845254 4.224633 4.252738 23 H 3.390581 2.127587 4.252414 4.995742 3.845036 6 7 8 9 10 6 H 0.000000 7 H 3.325125 0.000000 8 H 5.061089 5.019076 0.000000 9 C 3.220980 2.192497 3.542895 0.000000 10 H 2.530951 2.502712 4.205935 1.109561 0.000000 11 H 4.160145 2.511326 4.205192 1.111194 1.767034 12 C 3.853444 3.542894 2.192495 1.543125 2.178006 13 H 3.606136 4.205662 2.502837 2.178012 2.276288 14 H 4.886638 4.205466 2.511195 2.175554 2.877856 15 O 2.064488 3.712338 5.049681 4.192389 3.990949 16 O 3.321257 5.049282 3.712789 4.601927 4.608797 17 C 3.259328 4.637715 4.638176 4.856376 4.873543 18 H 3.913828 5.589716 5.590186 5.901105 5.827041 19 H 3.880890 4.409962 4.410420 4.806388 5.056489 20 C 4.235481 3.443929 2.126730 2.918554 3.707893 21 C 3.701165 2.126730 3.443929 2.502396 3.228029 22 H 4.996048 4.302439 2.490552 4.004464 4.769494 23 H 4.224534 2.490551 4.302439 3.500226 4.143073 11 12 13 14 15 11 H 0.000000 12 C 2.175560 0.000000 13 H 2.878116 1.109563 0.000000 14 H 2.267023 1.111191 1.767033 0.000000 15 O 5.217161 4.601861 4.608317 5.701704 0.000000 16 O 5.701723 4.192333 3.990559 5.217105 2.333923 17 C 5.923614 4.856338 4.873125 5.923647 1.458211 18 H 6.973624 5.901057 5.826604 6.973630 2.082112 19 H 5.800312 4.806392 5.056147 5.800463 2.083598 20 C 3.687816 2.502398 3.227866 3.207384 3.752590 21 C 3.207209 2.918558 3.707625 3.688101 3.266279 22 H 4.748407 3.500228 4.142932 4.121924 4.107418 23 H 4.121771 4.004468 4.769173 4.748745 3.338382 16 17 18 19 20 16 O 0.000000 17 C 1.458210 0.000000 18 H 2.082113 1.096991 0.000000 19 H 2.083596 1.098010 1.868339 0.000000 20 C 3.266367 3.494299 4.553457 2.946232 0.000000 21 C 3.752331 3.494094 4.553261 2.946009 1.461955 22 H 3.338638 3.485755 4.429482 2.728420 1.087753 23 H 4.106973 3.485327 4.429062 2.727940 2.183648 21 22 23 21 C 0.000000 22 H 2.183647 0.000000 23 H 1.087753 2.452270 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695331 0.8516432 0.8175811 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3080300947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551446344069E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-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 -0.000600161 0.000000922 0.000306090 2 6 -0.000600151 -0.000001027 0.000306085 3 6 0.000824892 0.000000028 -0.000472003 4 1 0.000082120 -0.000001155 -0.000049015 5 6 0.000824779 0.000000132 -0.000471959 6 1 0.000082096 0.000001168 -0.000049008 7 1 -0.000055215 0.000000255 0.000029235 8 1 -0.000055233 -0.000000267 0.000029248 9 6 -0.000483945 -0.000000488 0.000221147 10 1 -0.000029019 0.000001043 0.000023552 11 1 -0.000039777 -0.000000394 0.000006353 12 6 -0.000483313 0.000000417 0.000220700 13 1 -0.000028849 -0.000001125 0.000023561 14 1 -0.000039681 0.000000448 0.000006193 15 8 0.000809475 0.000008793 -0.000385963 16 8 0.000809727 -0.000008667 -0.000386040 17 6 0.000296290 0.000000036 -0.000041459 18 1 0.000012606 0.000000002 0.000039737 19 1 -0.000010369 0.000000000 -0.000034684 20 6 -0.000603331 -0.000000737 0.000310185 21 6 -0.000603182 0.000000626 0.000310067 22 1 -0.000054901 -0.000000408 0.000029004 23 1 -0.000054857 0.000000396 0.000028974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824892 RMS 0.000293431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005608320 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.76621 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462653 1.421002 0.581807 2 6 0 -1.462169 -1.421013 0.582313 3 6 0 1.054451 0.672554 -1.328343 4 1 0 0.576089 1.449726 -1.881573 5 6 0 1.054569 -0.672843 -1.328130 6 1 0 0.576336 -1.450273 -1.881109 7 1 0 -1.460059 -2.509565 0.561491 8 1 0 -1.460980 2.509549 0.560648 9 6 0 -2.280144 -0.771893 -0.494344 10 1 0 -1.926068 -1.138569 -1.479943 11 1 0 -3.326601 -1.134005 -0.402232 12 6 0 -2.280207 0.771221 -0.494772 13 1 0 -1.925786 1.137387 -1.480440 14 1 0 -3.326727 1.133293 -0.403258 15 8 0 1.907482 -1.166857 -0.328679 16 8 0 1.907272 1.167035 -0.329046 17 6 0 2.450250 0.000246 0.356688 18 1 0 3.539562 0.000323 0.227464 19 1 0 2.076037 0.000376 1.389023 20 6 0 -0.783001 0.731247 1.509860 21 6 0 -0.782707 -0.730696 1.510088 22 1 0 -0.202211 1.226567 2.284806 23 1 0 -0.201643 -1.225542 2.285131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842015 0.000000 3 C 3.247254 3.790383 0.000000 4 H 3.197739 4.297251 1.067188 0.000000 5 C 3.790574 3.247078 1.345397 2.245115 0.000000 6 H 4.297401 3.197624 2.245114 2.899999 1.067188 7 H 3.930621 1.088753 4.474384 5.078429 3.642467 8 H 1.088753 3.930621 3.642833 3.352211 4.474716 9 C 2.575885 1.499877 3.728472 3.875314 3.438797 10 H 3.319182 2.132575 3.490937 3.622343 3.020620 11 H 3.312205 2.127865 4.828556 4.908677 4.501623 12 C 1.499878 2.575886 3.438680 3.246847 3.728343 13 H 2.132555 3.318930 3.020102 2.553007 3.490365 14 H 2.127887 3.312463 4.501420 4.185394 4.828382 15 O 4.345550 3.499863 2.260624 3.321234 1.403714 16 O 3.500078 4.345307 1.403713 2.064535 2.260624 17 C 4.168937 4.168681 2.289014 3.259338 2.289014 18 H 5.212106 5.211854 3.008024 3.915480 3.008026 19 H 3.897705 3.897439 2.979856 3.879080 2.979857 20 C 1.341258 2.440048 3.381578 3.723595 3.660918 21 C 2.440049 1.341258 3.660731 4.254871 3.381481 22 H 2.127611 3.390525 3.865356 4.244322 4.270897 23 H 3.390525 2.127610 4.270566 5.012320 3.865126 6 7 8 9 10 6 H 0.000000 7 H 3.351910 0.000000 8 H 5.078683 5.019114 0.000000 9 C 3.246967 2.192449 3.542865 0.000000 10 H 2.553452 2.502847 4.205839 1.109606 0.000000 11 H 4.185692 2.510957 4.205136 1.111163 1.767194 12 C 3.875152 3.542865 2.192448 1.543114 2.177906 13 H 3.621758 4.205549 2.502980 2.177912 2.275956 14 H 4.908437 4.205426 2.510818 2.175630 2.877925 15 O 2.064537 3.733041 5.064918 4.209472 4.002788 16 O 3.321233 5.064519 3.733499 4.617490 4.618968 17 C 3.259339 4.650980 4.651443 4.867965 4.880806 18 H 3.915485 5.604224 5.604699 5.914923 5.838273 19 H 3.879079 4.414588 4.415048 4.808304 5.054207 20 C 4.255055 3.443933 2.126738 2.918511 3.706985 21 C 3.723574 2.126738 3.443933 2.502352 3.227060 22 H 5.012630 4.302404 2.490635 4.004414 4.768531 23 H 4.244209 2.490634 4.302404 3.500207 4.142099 11 12 13 14 15 11 H 0.000000 12 C 2.175636 0.000000 13 H 2.878200 1.109609 0.000000 14 H 2.267299 1.111159 1.767193 0.000000 15 O 5.234703 4.617410 4.618445 5.717796 0.000000 16 O 5.717829 4.209408 4.002364 5.234634 2.333892 17 C 5.935865 4.867917 4.880351 5.935889 1.458237 18 H 6.987662 5.914865 5.837798 6.987658 2.082136 19 H 5.803785 4.808301 5.053831 5.803933 2.083589 20 C 3.688518 2.502354 3.226887 3.208147 3.771170 21 C 3.207962 2.918514 3.706699 3.688819 3.287615 22 H 4.749136 3.500210 4.141949 4.122741 4.124268 23 H 4.122579 4.004417 4.768189 4.749494 3.359145 16 17 18 19 20 16 O 0.000000 17 C 1.458236 0.000000 18 H 2.082137 1.096950 0.000000 19 H 2.083587 1.098067 1.868455 0.000000 20 C 3.287712 3.509712 4.567641 2.953451 0.000000 21 C 3.770912 3.509504 4.567442 2.953226 1.461943 22 H 3.359417 3.501007 4.442656 2.737953 1.087750 23 H 4.123817 3.500570 4.442224 2.737465 2.183586 21 22 23 21 C 0.000000 22 H 2.183585 0.000000 23 H 1.087750 2.452109 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663659 0.8439622 0.8111721 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7856849617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553162035538E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-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 -0.000529916 0.000000739 0.000268457 2 6 -0.000529835 -0.000000838 0.000268406 3 6 0.000729526 0.000000093 -0.000413696 4 1 0.000072822 -0.000001129 -0.000042739 5 6 0.000729405 0.000000061 -0.000413643 6 1 0.000072797 0.000001142 -0.000042731 7 1 -0.000048362 0.000000231 0.000025371 8 1 -0.000048392 -0.000000243 0.000025393 9 6 -0.000428004 -0.000000530 0.000194063 10 1 -0.000026181 0.000000871 0.000020719 11 1 -0.000035073 -0.000000277 0.000005771 12 6 -0.000427297 0.000000469 0.000193555 13 1 -0.000025987 -0.000000964 0.000020733 14 1 -0.000034962 0.000000339 0.000005587 15 8 0.000712018 0.000007811 -0.000336303 16 8 0.000712284 -0.000007692 -0.000336395 17 6 0.000274786 0.000000034 -0.000048859 18 1 0.000011753 0.000000000 0.000031713 19 1 -0.000005500 0.000000002 -0.000031063 20 6 -0.000538934 -0.000000600 0.000277021 21 6 -0.000538720 0.000000494 0.000276857 22 1 -0.000049143 -0.000000349 0.000025910 23 1 -0.000049085 0.000000337 0.000025872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729526 RMS 0.000259290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005613172 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 9.02409 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472276 1.420997 0.586692 2 6 0 -1.471790 -1.421010 0.587196 3 6 0 1.067674 0.672558 -1.335916 4 1 0 0.591486 1.449673 -1.891119 5 6 0 1.067789 -0.672845 -1.335701 6 1 0 0.591727 -1.450217 -1.890652 7 1 0 -1.470498 -2.509581 0.566953 8 1 0 -1.471427 2.509563 0.566117 9 6 0 -2.287940 -0.771889 -0.490806 10 1 0 -1.931512 -1.138426 -1.475656 11 1 0 -3.334516 -1.134125 -0.400917 12 6 0 -2.287988 0.771215 -0.491244 13 1 0 -1.931180 1.137223 -1.476157 14 1 0 -3.334622 1.133430 -0.401990 15 8 0 1.917162 -1.166842 -0.333272 16 8 0 1.916955 1.167022 -0.333640 17 6 0 2.455403 0.000246 0.355732 18 1 0 3.545520 0.000322 0.233801 19 1 0 2.074105 0.000377 1.385527 20 6 0 -0.792863 0.731240 1.514892 21 6 0 -0.792564 -0.730691 1.515116 22 1 0 -0.212930 1.226486 2.290523 23 1 0 -0.212348 -1.225464 2.290837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842007 0.000000 3 C 3.272297 3.811857 0.000000 4 H 3.224823 4.317403 1.067199 0.000000 5 C 3.812047 3.272116 1.345402 2.245091 0.000000 6 H 4.317546 3.224698 2.245090 2.899889 1.067199 7 H 3.930628 1.088760 4.493243 5.096036 3.665596 8 H 1.088760 3.930629 3.665972 3.378903 4.493579 9 C 2.575860 1.499849 3.749771 3.897089 3.461875 10 H 3.318859 2.132266 3.506324 3.638184 3.038448 11 H 3.312395 2.128008 4.849495 4.930538 4.524035 12 C 1.499849 2.575861 3.461744 3.272816 3.749621 13 H 2.132244 3.318587 3.037879 2.575590 3.505694 14 H 2.128032 3.312672 4.523808 4.210919 4.849297 15 O 4.362515 3.520916 2.260601 3.321213 1.403685 16 O 3.521137 4.362274 1.403684 2.064582 2.260601 17 C 4.183125 4.182868 2.288988 3.259350 2.288989 18 H 5.226961 5.226707 3.009257 3.916914 3.009259 19 H 3.902963 3.902696 2.978419 3.877503 2.978419 20 C 1.341239 2.440029 3.404724 3.746128 3.682304 21 C 2.440029 1.341239 3.682116 4.274578 3.404618 22 H 2.127635 3.390470 3.885594 4.264156 4.289196 23 H 3.390470 2.127634 4.288855 5.029042 3.885347 6 7 8 9 10 6 H 0.000000 7 H 3.378586 0.000000 8 H 5.096289 5.019144 0.000000 9 C 3.272946 2.192405 3.542838 0.000000 10 H 2.576076 2.502969 4.205751 1.109649 0.000000 11 H 4.211248 2.510621 4.205082 1.111133 1.767344 12 C 3.896904 3.542837 2.192404 1.543104 2.177814 13 H 3.637542 4.205438 2.503112 2.177821 2.275650 14 H 4.930270 4.205394 2.510471 2.175700 2.877987 15 O 2.064585 3.753610 5.080097 4.226545 4.014740 16 O 3.321212 5.079696 3.754080 4.633057 4.629254 17 C 3.259351 4.664391 4.664861 4.879766 4.888311 18 H 3.916919 5.618811 5.619295 5.928796 5.849519 19 H 3.877501 4.419746 4.420209 4.810868 5.052545 20 C 4.274760 3.443937 2.126747 2.918472 3.706151 21 C 3.746096 2.126748 3.443937 2.502313 3.226170 22 H 5.029357 4.302368 2.490719 4.004368 4.767646 23 H 4.264024 2.490718 4.302367 3.500193 4.141205 11 12 13 14 15 11 H 0.000000 12 C 2.175707 0.000000 13 H 2.878284 1.109652 0.000000 14 H 2.267555 1.111130 1.767343 0.000000 15 O 5.252215 4.632959 4.628676 5.733865 0.000000 16 O 5.733913 4.226470 4.014272 5.252130 2.333864 17 C 5.948317 4.879705 4.887806 5.948331 1.458261 18 H 7.001766 5.928725 5.848995 7.001751 2.082161 19 H 5.807896 4.810854 5.052125 5.808042 2.083579 20 C 3.689162 2.502315 3.225983 3.208853 3.789810 21 C 3.208654 2.918475 3.705843 3.689486 3.308985 22 H 4.749804 3.500196 4.141043 4.123500 4.141209 23 H 4.123326 4.004371 4.767276 4.750189 3.379970 16 17 18 19 20 16 O 0.000000 17 C 1.458261 0.000000 18 H 2.082162 1.096915 0.000000 19 H 2.083577 1.098119 1.868566 0.000000 20 C 3.309092 3.525512 4.582248 2.961486 0.000000 21 C 3.789553 3.525299 4.582044 2.961257 1.461932 22 H 3.380264 3.516686 4.456403 2.748252 1.087747 23 H 4.140749 3.516233 4.455954 2.747751 2.183525 21 22 23 21 C 0.000000 22 H 2.183524 0.000000 23 H 1.087747 2.451950 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632790 0.8363498 0.8047846 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2657613222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554675439408E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000466135 0.000000595 0.000234668 2 6 -0.000465976 -0.000000689 0.000234568 3 6 0.000642809 0.000000142 -0.000361349 4 1 0.000064376 -0.000001110 -0.000037104 5 6 0.000642685 0.000000007 -0.000361292 6 1 0.000064350 0.000001122 -0.000037095 7 1 -0.000042244 0.000000212 0.000021972 8 1 -0.000042290 -0.000000225 0.000022005 9 6 -0.000377139 -0.000000560 0.000169830 10 1 -0.000023532 0.000000728 0.000018189 11 1 -0.000030795 -0.000000179 0.000005227 12 6 -0.000376338 0.000000510 0.000169249 13 1 -0.000023309 -0.000000835 0.000018212 14 1 -0.000030665 0.000000250 0.000005011 15 8 0.000623583 0.000006948 -0.000292085 16 8 0.000623867 -0.000006834 -0.000292191 17 6 0.000252082 0.000000032 -0.000052650 18 1 0.000010779 -0.000000001 0.000025192 19 1 -0.000001855 0.000000003 -0.000027686 20 6 -0.000478592 -0.000000474 0.000245817 21 6 -0.000478312 0.000000372 0.000245604 22 1 -0.000043712 -0.000000294 0.000022979 23 1 -0.000043638 0.000000281 0.000022930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642809 RMS 0.000228182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005652227 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 9.28196 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481892 1.420991 0.591545 2 6 0 -1.481401 -1.421006 0.592045 3 6 0 1.080904 0.672563 -1.343442 4 1 0 0.606901 1.449623 -1.900609 5 6 0 1.081017 -0.672846 -1.343226 6 1 0 0.607134 -1.450163 -1.900139 7 1 0 -1.480860 -2.509594 0.572332 8 1 0 -1.481803 2.509574 0.571506 9 6 0 -2.295748 -0.771885 -0.487284 10 1 0 -1.937047 -1.138299 -1.471401 11 1 0 -3.342440 -1.134232 -0.399559 12 6 0 -2.295777 0.771210 -0.487736 13 1 0 -1.936648 1.137069 -1.471907 14 1 0 -3.342521 1.133561 -0.400693 15 8 0 1.926799 -1.166829 -0.337799 16 8 0 1.926598 1.167010 -0.338169 17 6 0 2.460762 0.000247 0.354598 18 1 0 3.551594 0.000322 0.239527 19 1 0 2.072819 0.000378 1.381958 20 6 0 -0.802802 0.731234 1.519958 21 6 0 -0.802497 -0.730687 1.520177 22 1 0 -0.223744 1.226406 2.296285 23 1 0 -0.223142 -1.225386 2.296584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841997 0.000000 3 C 3.297308 3.833347 0.000000 4 H 3.251878 4.337608 1.067211 0.000000 5 C 3.833536 3.297121 1.345409 2.245070 0.000000 6 H 4.337747 3.251740 2.245069 2.899787 1.067211 7 H 3.930632 1.088767 4.512089 5.113667 3.688661 8 H 1.088767 3.930633 3.689052 3.405515 4.512432 9 C 2.575838 1.499823 3.771103 3.918924 3.484966 10 H 3.318565 2.131982 3.521877 3.654207 3.056433 11 H 3.312566 2.128141 4.870462 4.952450 4.546467 12 C 1.499824 2.575839 3.484816 3.298787 3.770928 13 H 2.131958 3.318267 3.055796 2.598291 3.521172 14 H 2.128167 3.312870 4.546206 4.236458 4.870233 15 O 4.379460 3.541899 2.260579 3.321194 1.403656 16 O 3.542129 4.379222 1.403655 2.064628 2.260579 17 C 4.197521 4.197260 2.288963 3.259364 2.288964 18 H 5.241966 5.241706 3.010317 3.918147 3.010318 19 H 3.908819 3.908552 2.977169 3.876143 2.977168 20 C 1.341224 2.440011 3.427951 3.768770 3.703787 21 C 2.440011 1.341224 3.703595 4.294407 3.427834 22 H 2.127661 3.390417 3.905952 4.284125 4.307622 23 H 3.390417 2.127660 4.307265 5.045898 3.905682 6 7 8 9 10 6 H 0.000000 7 H 3.405176 0.000000 8 H 5.113923 5.019168 0.000000 9 C 3.298932 2.192364 3.542812 0.000000 10 H 2.598833 2.503079 4.205673 1.109690 0.000000 11 H 4.236826 2.510314 4.205028 1.111106 1.767482 12 C 3.918709 3.542811 2.192363 1.543095 2.177730 13 H 3.653489 4.205331 2.503236 2.177738 2.275367 14 H 4.952146 4.205371 2.510150 2.175766 2.878041 15 O 2.064630 3.774056 5.095228 4.243611 4.026807 16 O 3.321194 5.094821 3.774544 4.648630 4.639657 17 C 3.259365 4.677937 4.678418 4.891763 4.896047 18 H 3.918153 5.633474 5.633972 5.942724 5.860795 19 H 3.876140 4.425391 4.425860 4.814025 5.051462 20 C 4.294587 3.443940 2.126757 2.918437 3.705387 21 C 3.768722 2.126757 3.443940 2.502278 3.225351 22 H 5.046222 4.302331 2.490802 4.004326 4.766833 23 H 4.283966 2.490801 4.302331 3.500183 4.140382 11 12 13 14 15 11 H 0.000000 12 C 2.175773 0.000000 13 H 2.878367 1.109694 0.000000 14 H 2.267794 1.111102 1.767482 0.000000 15 O 5.269703 4.648508 4.639005 5.749912 0.000000 16 O 5.749979 4.243522 4.026279 5.269596 2.333839 17 C 5.960952 4.891684 4.895477 5.960953 1.458285 18 H 7.015936 5.942637 5.860205 7.015906 2.082188 19 H 5.812588 4.813998 5.050984 5.812733 2.083569 20 C 3.689752 2.502281 3.225146 3.209508 3.808495 21 C 3.209291 2.918441 3.705047 3.690107 3.330368 22 H 4.750416 3.500186 4.140204 4.124207 4.158223 23 H 4.124017 4.004329 4.766426 4.750839 3.400831 16 17 18 19 20 16 O 0.000000 17 C 1.458285 0.000000 18 H 2.082188 1.096885 0.000000 19 H 2.083567 1.098166 1.868669 0.000000 20 C 3.330490 3.541646 4.597228 2.970251 0.000000 21 C 3.808236 3.541426 4.597015 2.970017 1.461921 22 H 3.401154 3.532731 4.470651 2.759228 1.087744 23 H 4.157748 3.532255 4.470176 2.758709 2.183464 21 22 23 21 C 0.000000 22 H 2.183463 0.000000 23 H 1.087744 2.451793 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602706 0.8288089 0.7984227 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7484787543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556004744516E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-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 -0.000408164 0.000000480 0.000204246 2 6 -0.000407914 -0.000000572 0.000204087 3 6 0.000564071 0.000000164 -0.000314403 4 1 0.000056718 -0.000001097 -0.000032046 5 6 0.000563938 -0.000000018 -0.000314339 6 1 0.000056690 0.000001108 -0.000032037 7 1 -0.000036737 0.000000194 0.000018949 8 1 -0.000036800 -0.000000209 0.000018995 9 6 -0.000331056 -0.000000574 0.000148231 10 1 -0.000021098 0.000000603 0.000015921 11 1 -0.000026932 -0.000000092 0.000004749 12 6 -0.000330135 0.000000536 0.000147556 13 1 -0.000020837 -0.000000728 0.000015953 14 1 -0.000026779 0.000000175 0.000004493 15 8 0.000543633 0.000006217 -0.000252769 16 8 0.000543934 -0.000006107 -0.000252888 17 6 0.000228648 0.000000030 -0.000053548 18 1 0.000009671 -0.000000002 0.000019963 19 1 0.000000762 0.000000005 -0.000024601 20 6 -0.000422414 -0.000000362 0.000216693 21 6 -0.000422052 0.000000265 0.000216422 22 1 -0.000038619 -0.000000246 0.000020216 23 1 -0.000038529 0.000000232 0.000020158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564071 RMS 0.000199893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005749636 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 9.53983 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491499 1.420985 0.596366 2 6 0 -1.491001 -1.421002 0.596861 3 6 0 1.094147 0.672568 -1.350928 4 1 0 0.622343 1.449578 -1.910054 5 6 0 1.094256 -0.672848 -1.350711 6 1 0 0.622567 -1.450114 -1.909579 7 1 0 -1.491146 -2.509605 0.577630 8 1 0 -1.492111 2.509582 0.576821 9 6 0 -2.303577 -0.771882 -0.483771 10 1 0 -1.942686 -1.138186 -1.467172 11 1 0 -3.350381 -1.134327 -0.398141 12 6 0 -2.303581 0.771205 -0.484241 13 1 0 -1.942196 1.136921 -1.467684 14 1 0 -3.350428 1.133688 -0.399360 15 8 0 1.936396 -1.166817 -0.342264 16 8 0 1.936200 1.167000 -0.342637 17 6 0 2.466299 0.000248 0.353311 18 1 0 3.557770 0.000321 0.244721 19 1 0 2.072102 0.000380 1.378333 20 6 0 -0.812804 0.731227 1.525048 21 6 0 -0.812488 -0.730683 1.525259 22 1 0 -0.234632 1.226328 2.302077 23 1 0 -0.234001 -1.225311 2.302354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841987 0.000000 3 C 3.322296 3.854855 0.000000 4 H 3.278916 4.357875 1.067224 0.000000 5 C 3.855045 3.322097 1.345415 2.245052 0.000000 6 H 4.358010 3.278759 2.245051 2.899692 1.067224 7 H 3.930635 1.088773 4.530927 5.131329 3.711668 8 H 1.088773 3.930635 3.712084 3.432065 4.531284 9 C 2.575817 1.499800 3.792482 3.940834 3.508085 10 H 3.318301 2.131722 3.537612 3.670428 3.074593 11 H 3.312719 2.128264 4.891472 4.974433 4.568933 12 C 1.499801 2.575818 3.507909 3.324780 3.792275 13 H 2.131695 3.317965 3.073863 2.621126 3.536804 14 H 2.128292 3.313060 4.568628 4.262029 4.891202 15 O 4.396386 3.562810 2.260558 3.321178 1.403628 16 O 3.563054 4.396148 1.403627 2.064672 2.260558 17 C 4.212094 4.211828 2.288940 3.259380 2.288941 18 H 5.257096 5.256829 3.011221 3.919201 3.011223 19 H 3.915207 3.914937 2.976088 3.874980 2.976088 20 C 1.341210 2.439995 3.451253 3.791517 3.725359 21 C 2.439995 1.341210 3.725161 4.314355 3.451119 22 H 2.127688 3.390366 3.926417 4.304218 4.326161 23 H 3.390366 2.127687 4.325782 5.062878 3.926113 6 7 8 9 10 6 H 0.000000 7 H 3.431692 0.000000 8 H 5.131592 5.019187 0.000000 9 C 3.324943 2.192327 3.542787 0.000000 10 H 2.621745 2.503177 4.205608 1.109729 0.000000 11 H 4.262450 2.510035 4.204973 1.111080 1.767611 12 C 3.940582 3.542786 2.192325 1.543087 2.177653 13 H 3.669609 4.205224 2.503353 2.177662 2.275107 14 H 4.974082 4.205357 2.509852 2.175827 2.878085 15 O 2.064674 3.794381 5.110312 4.260677 4.038999 16 O 3.321178 5.109894 3.794897 4.664214 4.650185 17 C 3.259381 4.691593 4.692092 4.903938 4.904013 18 H 3.919207 5.648195 5.648715 5.956709 5.872120 19 H 3.874977 4.431465 4.431945 4.817716 5.050917 20 C 4.314534 3.443943 2.126768 2.918406 3.704690 21 C 3.791448 2.126768 3.443943 2.502248 3.224601 22 H 5.063218 4.302294 2.490884 4.004288 4.766090 23 H 4.304024 2.490883 4.302294 3.500176 4.139629 11 12 13 14 15 11 H 0.000000 12 C 2.175835 0.000000 13 H 2.878450 1.109733 0.000000 14 H 2.268016 1.111076 1.767610 0.000000 15 O 5.287172 4.664063 4.649436 5.765942 0.000000 16 O 5.766032 4.260569 4.038390 5.287038 2.333817 17 C 5.973752 4.903837 4.903354 5.973736 1.458308 18 H 7.030167 5.956600 5.871441 7.030119 2.082214 19 H 5.817796 4.817671 5.050360 5.817939 2.083559 20 C 3.690291 2.502250 3.224370 3.210118 3.827209 21 C 3.209876 2.918410 3.704308 3.690688 3.351749 22 H 4.750975 3.500179 4.139428 4.124867 4.175289 23 H 4.124655 4.004291 4.765633 4.751448 3.421702 16 17 18 19 20 16 O 0.000000 17 C 1.458307 0.000000 18 H 2.082215 1.096859 0.000000 19 H 2.083557 1.098209 1.868766 0.000000 20 C 3.351890 3.558064 4.612524 2.979656 0.000000 21 C 3.826947 3.557832 4.612299 2.979413 1.461910 22 H 3.422067 3.549083 4.485323 2.770789 1.087741 23 H 4.174793 3.548575 4.484814 2.770242 2.183405 21 22 23 21 C 0.000000 22 H 2.183404 0.000000 23 H 1.087741 2.451639 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573391 0.8213418 0.7920900 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2340371180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557166782818E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000355507 0.000000386 0.000176851 2 6 -0.000355155 -0.000000477 0.000176633 3 6 0.000492779 0.000000195 -0.000272312 4 1 0.000049790 -0.000001091 -0.000027520 5 6 0.000492636 -0.000000048 -0.000272240 6 1 0.000049758 0.000001100 -0.000027508 7 1 -0.000031794 0.000000176 0.000016268 8 1 -0.000031878 -0.000000194 0.000016328 9 6 -0.000289439 -0.000000571 0.000129019 10 1 -0.000018882 0.000000494 0.000013877 11 1 -0.000023456 -0.000000023 0.000004350 12 6 -0.000288359 0.000000549 0.000128225 13 1 -0.000018572 -0.000000643 0.000013924 14 1 -0.000023268 0.000000119 0.000004044 15 8 0.000471480 0.000005627 -0.000217864 16 8 0.000471802 -0.000005518 -0.000218000 17 6 0.000204980 0.000000028 -0.000052222 18 1 0.000008432 -0.000000004 0.000015814 19 1 0.000002544 0.000000007 -0.000021832 20 6 -0.000370348 -0.000000265 0.000189641 21 6 -0.000369884 0.000000167 0.000189294 22 1 -0.000033885 -0.000000199 0.000017650 23 1 -0.000033772 0.000000184 0.000017580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492779 RMS 0.000174215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005932542 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 9.79771 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501095 1.420979 0.601156 2 6 0 -1.500586 -1.420998 0.601642 3 6 0 1.107408 0.672573 -1.358384 4 1 0 0.637823 1.449537 -1.919465 5 6 0 1.107513 -0.672849 -1.358165 6 1 0 0.638037 -1.450067 -1.918984 7 1 0 -1.501356 -2.509614 0.582847 8 1 0 -1.502354 2.509589 0.582063 9 6 0 -2.311435 -0.771880 -0.480258 10 1 0 -1.948453 -1.138091 -1.462966 11 1 0 -3.358348 -1.134407 -0.396643 12 6 0 -2.311405 0.771200 -0.480754 13 1 0 -1.947837 1.136777 -1.463486 14 1 0 -3.358350 1.133813 -0.397978 15 8 0 1.945950 -1.166806 -0.346670 16 8 0 1.945762 1.166992 -0.347046 17 6 0 2.471984 0.000248 0.351897 18 1 0 3.564028 0.000319 0.249461 19 1 0 2.071871 0.000382 1.374666 20 6 0 -0.822852 0.731221 1.530151 21 6 0 -0.822521 -0.730680 1.530350 22 1 0 -0.245571 1.226251 2.307881 23 1 0 -0.244898 -1.225237 2.308127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841977 0.000000 3 C 3.347267 3.876387 0.000000 4 H 3.305952 4.378213 1.067237 0.000000 5 C 3.876582 3.347051 1.345422 2.245037 0.000000 6 H 4.378344 3.305769 2.245036 2.899605 1.067237 7 H 3.930635 1.088778 4.549763 5.149032 3.734626 8 H 1.088778 3.930636 3.735080 3.458571 4.550143 9 C 2.575798 1.499779 3.813927 3.962845 3.531251 10 H 3.318066 2.131484 3.553551 3.686873 3.092953 11 H 3.312852 2.128376 4.912546 4.996513 4.591457 12 C 1.499780 2.575799 3.531040 3.350817 3.813676 13 H 2.131454 3.317680 3.092095 2.644120 3.552604 14 H 2.128409 3.313244 4.591091 4.287657 4.912221 15 O 4.413290 3.583647 2.260539 3.321165 1.403600 16 O 3.583911 4.413051 1.403600 2.064712 2.260539 17 C 4.226815 4.226539 2.288919 3.259398 2.288920 18 H 5.272328 5.272048 3.011989 3.920096 3.011990 19 H 3.922054 3.921778 2.975163 3.873996 2.975163 20 C 1.341198 2.439979 3.474619 3.814368 3.747010 21 C 2.439979 1.341198 3.746803 4.334418 3.474463 22 H 2.127715 3.390316 3.946975 4.324431 4.344802 23 H 3.390316 2.127714 4.344390 5.079976 3.946624 6 7 8 9 10 6 H 0.000000 7 H 3.458150 0.000000 8 H 5.149309 5.019203 0.000000 9 C 3.351008 2.192291 3.542764 0.000000 10 H 2.644846 2.503262 4.205558 1.109766 0.000000 11 H 4.288153 2.509784 4.204912 1.111056 1.767729 12 C 3.962542 3.542763 2.192290 1.543080 2.177583 13 H 3.685917 4.205115 2.503466 2.177593 2.274868 14 H 4.996099 4.205354 2.509573 2.175883 2.878117 15 O 2.064715 3.814585 5.125352 4.277750 4.051335 16 O 3.321165 5.124915 3.815143 4.679818 4.660857 17 C 3.259399 4.705335 4.705861 4.916276 4.912210 18 H 3.920102 5.662952 5.663505 5.970750 5.883522 19 H 3.873993 4.437906 4.438403 4.821878 5.050869 20 C 4.334599 3.443946 2.126778 2.918379 3.704059 21 C 3.814270 2.126778 3.443946 2.502221 3.223918 22 H 5.080338 4.302258 2.490965 4.004253 4.765418 23 H 4.324187 2.490964 4.302258 3.500172 4.138941 11 12 13 14 15 11 H 0.000000 12 C 2.175892 0.000000 13 H 2.878537 1.109771 0.000000 14 H 2.268221 1.111051 1.767728 0.000000 15 O 5.304633 4.679628 4.659973 5.781962 0.000000 16 O 5.782083 4.277615 4.050612 5.304460 2.333798 17 C 5.986696 4.916145 4.911428 5.986658 1.458329 18 H 7.044455 5.970610 5.882718 7.044381 2.082242 19 H 5.823450 4.821810 5.050203 5.823593 2.083551 20 C 3.690778 2.502224 3.223651 3.210687 3.845937 21 C 3.210408 2.918383 3.703618 3.691234 3.373107 22 H 4.751478 3.500175 4.138711 4.125483 4.192390 23 H 4.125240 4.004257 4.764890 4.752022 3.442554 16 17 18 19 20 16 O 0.000000 17 C 1.458329 0.000000 18 H 2.082242 1.096838 0.000000 19 H 2.083549 1.098247 1.868855 0.000000 20 C 3.373276 3.574710 4.628078 2.989603 0.000000 21 C 3.845669 3.574461 4.627834 2.989347 1.461901 22 H 3.442977 3.565678 4.500338 2.782837 1.087738 23 H 4.191861 3.565122 4.499779 2.782250 2.183348 21 22 23 21 C 0.000000 22 H 2.183347 0.000000 23 H 1.087737 2.451489 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544834 0.8139506 0.7857897 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7226204594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558177148014E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-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 -0.000307800 0.000000310 0.000152238 2 6 -0.000307314 -0.000000403 0.000151937 3 6 0.000428400 0.000000219 -0.000234668 4 1 0.000043544 -0.000001094 -0.000023471 5 6 0.000428237 -0.000000070 -0.000234577 6 1 0.000043510 0.000001101 -0.000023461 7 1 -0.000027349 0.000000158 0.000013881 8 1 -0.000027460 -0.000000179 0.000013958 9 6 -0.000251966 -0.000000550 0.000111973 10 1 -0.000016872 0.000000394 0.000012033 11 1 -0.000020345 0.000000035 0.000004023 12 6 -0.000250669 0.000000547 0.000111013 13 1 -0.000016498 -0.000000574 0.000012100 14 1 -0.000020110 0.000000080 0.000003651 15 8 0.000406479 0.000005164 -0.000186856 16 8 0.000406835 -0.000005058 -0.000187009 17 6 0.000181518 0.000000032 -0.000049271 18 1 0.000007093 -0.000000005 0.000012550 19 1 0.000003667 0.000000008 -0.000019372 20 6 -0.000322314 -0.000000179 0.000164653 21 6 -0.000321727 0.000000081 0.000164217 22 1 -0.000029501 -0.000000157 0.000015273 23 1 -0.000029357 0.000000139 0.000015186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428400 RMS 0.000150960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006224980 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.05558 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510679 1.420972 0.605913 2 6 0 -1.510152 -1.420994 0.606385 3 6 0 1.120698 0.672579 -1.365819 4 1 0 0.653361 1.449500 -1.928858 5 6 0 1.120797 -0.672850 -1.365596 6 1 0 0.653559 -1.450024 -1.928369 7 1 0 -1.511487 -2.509621 0.587983 8 1 0 -1.512535 2.509594 0.587237 9 6 0 -2.319337 -0.771878 -0.476735 10 1 0 -1.954377 -1.138015 -1.458776 11 1 0 -3.366355 -1.134470 -0.395032 12 6 0 -2.319258 0.771196 -0.477266 13 1 0 -1.953581 1.136632 -1.459308 14 1 0 -3.366292 1.133940 -0.396534 15 8 0 1.955462 -1.166797 -0.351019 16 8 0 1.955283 1.166985 -0.351400 17 6 0 2.477784 0.000249 0.350386 18 1 0 3.570346 0.000316 0.253829 19 1 0 2.072042 0.000386 1.370971 20 6 0 -0.832930 0.731215 1.535254 21 6 0 -0.832576 -0.730677 1.535437 22 1 0 -0.256536 1.226176 2.313681 23 1 0 -0.255802 -1.225167 2.313882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841967 0.000000 3 C 3.372234 3.897950 0.000000 4 H 3.333009 4.398635 1.067251 0.000000 5 C 3.898154 3.371991 1.345429 2.245024 0.000000 6 H 4.398765 3.332787 2.245023 2.899525 1.067251 7 H 3.930635 1.088783 4.568604 5.166789 3.757542 8 H 1.088783 3.930636 3.758053 3.485059 4.569020 9 C 2.575781 1.499761 3.835462 3.984987 3.554491 10 H 3.317865 2.131269 3.569731 3.703581 3.111552 11 H 3.312961 2.128479 4.933711 5.018729 4.614068 12 C 1.499761 2.575782 3.554230 3.376933 3.835150 13 H 2.131232 3.317405 3.110511 2.667304 3.568586 14 H 2.128518 3.313426 4.613616 4.313375 4.933309 15 O 4.430170 3.604404 2.260520 3.321153 1.403573 16 O 3.604698 4.429925 1.403572 2.064750 2.260521 17 C 4.241649 4.241357 2.288901 3.259418 2.288902 18 H 5.287631 5.287332 3.012635 3.920850 3.012637 19 H 3.929284 3.928999 2.974377 3.873172 2.974376 20 C 1.341187 2.439965 3.498046 3.837326 3.768737 21 C 2.439966 1.341187 3.768513 4.354598 3.497857 22 H 2.127743 3.390269 3.967614 4.344758 4.363534 23 H 3.390269 2.127742 4.363071 5.097182 3.967195 6 7 8 9 10 6 H 0.000000 7 H 3.484566 0.000000 8 H 5.167089 5.019215 0.000000 9 C 3.377164 2.192259 3.542742 0.000000 10 H 2.668182 2.503334 4.205525 1.109801 0.000000 11 H 4.313978 2.509561 4.204843 1.111033 1.767837 12 C 3.984616 3.542741 2.192257 1.543074 2.177519 13 H 3.702431 4.204999 2.503575 2.177531 2.274648 14 H 5.018226 4.205368 2.509311 2.175934 2.878132 15 O 2.064752 3.834663 5.140348 4.294843 4.063840 16 O 3.321153 5.139881 3.835283 4.695453 4.671697 17 C 3.259419 4.719130 4.719699 4.928761 4.920647 18 H 3.920857 5.677717 5.678320 5.984846 5.895030 19 H 3.873168 4.444648 4.445172 4.826450 5.051285 20 C 4.354783 3.443949 2.126789 2.918355 3.703496 21 C 3.837188 2.126789 3.443949 2.502197 3.223302 22 H 5.097579 4.302223 2.491045 4.004222 4.764819 23 H 4.344443 2.491043 4.302222 3.500170 4.138321 11 12 13 14 15 11 H 0.000000 12 C 2.175946 0.000000 13 H 2.878632 1.109806 0.000000 14 H 2.268411 1.111028 1.767837 0.000000 15 O 5.322098 4.695209 4.670622 5.797977 0.000000 16 O 5.798141 4.294670 4.062955 5.321869 2.333782 17 C 5.999767 4.928588 4.919691 5.999698 1.458350 18 H 7.058795 5.984663 5.894050 7.058684 2.082269 19 H 5.829479 4.826349 5.050463 5.829623 2.083544 20 C 3.691209 2.502200 3.222984 3.211217 3.864661 21 C 3.210887 2.918358 3.702971 3.691751 3.394418 22 H 4.751921 3.500173 4.138046 4.126058 4.209499 23 H 4.125770 4.004225 4.764190 4.752567 3.463350 16 17 18 19 20 16 O 0.000000 17 C 1.458350 0.000000 18 H 2.082270 1.096820 0.000000 19 H 2.083542 1.098281 1.868935 0.000000 20 C 3.394627 3.591525 4.643824 2.999994 0.000000 21 C 3.864380 3.591251 4.643554 2.999718 1.461892 22 H 3.463856 3.582447 4.515611 2.795271 1.087734 23 H 4.208921 3.581822 4.514978 2.794623 2.183293 21 22 23 21 C 0.000000 22 H 2.183291 0.000000 23 H 1.087734 2.451343 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7517022 0.8066371 0.7795250 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2144012978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 0.000034 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) = -0.559050300882E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-08 Max=6.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264707 0.000000249 0.000130178 2 6 -0.000264049 -0.000000347 0.000129780 3 6 0.000370448 0.000000240 -0.000201068 4 1 0.000037940 -0.000001107 -0.000019858 5 6 0.000370264 -0.000000084 -0.000200964 6 1 0.000037901 0.000001112 -0.000019847 7 1 -0.000023358 0.000000138 0.000011760 8 1 -0.000023505 -0.000000164 0.000011861 9 6 -0.000218332 -0.000000512 0.000096886 10 1 -0.000015060 0.000000297 0.000010364 11 1 -0.000017579 0.000000085 0.000003764 12 6 -0.000216724 0.000000535 0.000095698 13 1 -0.000014596 -0.000000524 0.000010463 14 1 -0.000017275 0.000000058 0.000003296 15 8 0.000348007 0.000004819 -0.000159303 16 8 0.000348406 -0.000004708 -0.000159487 17 6 0.000158638 0.000000033 -0.000045199 18 1 0.000005684 -0.000000006 0.000010001 19 1 0.000004282 0.000000011 -0.000017211 20 6 -0.000278208 -0.000000115 0.000141697 21 6 -0.000277444 0.000000013 0.000141129 22 1 -0.000025460 -0.000000120 0.000013085 23 1 -0.000025274 0.000000098 0.000012976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370448 RMS 0.000129953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006660906 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.31346 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520248 1.420965 0.610638 2 6 0 -1.519693 -1.420991 0.611089 3 6 0 1.134032 0.672586 -1.373244 4 1 0 0.668981 1.449468 -1.938254 5 6 0 1.134123 -0.672850 -1.373017 6 1 0 0.669159 -1.449984 -1.937754 7 1 0 -1.521533 -2.509628 0.593034 8 1 0 -1.522658 2.509597 0.592346 9 6 0 -2.327300 -0.771877 -0.473186 10 1 0 -1.960501 -1.137965 -1.454598 11 1 0 -3.374420 -1.134510 -0.393268 12 6 0 -2.327148 0.771192 -0.473770 13 1 0 -1.959439 1.136481 -1.455146 14 1 0 -3.374262 1.134076 -0.395019 15 8 0 1.964929 -1.166788 -0.355311 16 8 0 1.964762 1.166980 -0.355698 17 6 0 2.483664 0.000250 0.348805 18 1 0 3.576697 0.000312 0.257909 19 1 0 2.072527 0.000392 1.367261 20 6 0 -0.843018 0.731208 1.540345 21 6 0 -0.842630 -0.730675 1.540502 22 1 0 -0.267500 1.226104 2.319457 23 1 0 -0.266674 -1.225099 2.319589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841957 0.000000 3 C 3.397214 3.919553 0.000000 4 H 3.360117 4.419161 1.067265 0.000000 5 C 3.919775 3.396930 1.345436 2.245013 0.000000 6 H 4.419293 3.359838 2.245012 2.899452 1.067266 7 H 3.930633 1.088788 4.587456 5.184613 3.780425 8 H 1.088788 3.930634 3.781026 3.511565 4.587931 9 C 2.575765 1.499743 3.857123 4.007305 3.577842 10 H 3.317701 2.131074 3.586202 3.720606 3.130445 11 H 3.313039 2.128571 4.955006 5.041132 4.636808 12 C 1.499744 2.575766 3.577505 3.403170 3.856722 13 H 2.131028 3.317132 3.129132 2.690714 3.584766 14 H 2.128619 3.313615 4.636228 4.339223 4.954493 15 O 4.447020 3.625071 2.260503 3.321143 1.403546 16 O 3.625411 4.446763 1.403545 2.064784 2.260504 17 C 4.256560 4.256241 2.288885 3.259440 2.288886 18 H 5.302973 5.302644 3.013175 3.921479 3.013177 19 H 3.936819 3.936518 2.973716 3.872492 2.973715 20 C 1.341178 2.439953 3.521528 3.860400 3.790533 21 C 2.439953 1.341179 3.790283 4.374898 3.521290 22 H 2.127771 3.390224 3.988322 4.365202 4.382344 23 H 3.390224 2.127770 4.381803 5.114488 3.987800 6 7 8 9 10 6 H 0.000000 7 H 3.510963 0.000000 8 H 5.184954 5.019225 0.000000 9 C 3.403462 2.192228 3.542722 0.000000 10 H 2.691822 2.503387 4.205519 1.109834 0.000000 11 H 4.339987 2.509368 4.204755 1.111012 1.767936 12 C 4.006835 3.542720 2.192227 1.543069 2.177460 13 H 3.719172 4.204867 2.503686 2.177475 2.274446 14 H 5.040501 4.205405 2.509060 2.175981 2.878123 15 O 2.064787 3.854607 5.155301 4.311970 4.076551 16 O 3.321143 5.154783 3.855322 4.711132 4.682739 17 C 3.259442 4.732942 4.733577 4.941379 4.929341 18 H 3.921488 5.692456 5.693134 5.998996 5.906684 19 H 3.872487 4.451617 4.452186 4.831369 5.052134 20 C 4.375094 3.443951 2.126800 2.918333 3.703006 21 C 3.860203 2.126800 3.443952 2.502176 3.222754 22 H 5.114941 4.302189 2.491122 4.004193 4.764300 23 H 4.364782 2.491120 4.302188 3.500169 4.137769 11 12 13 14 15 11 H 0.000000 12 C 2.175995 0.000000 13 H 2.878742 1.109840 0.000000 14 H 2.268586 1.111006 1.767937 0.000000 15 O 5.339581 4.710810 4.681383 5.813993 0.000000 16 O 5.814218 4.311738 4.075422 5.339270 2.333768 17 C 6.012944 4.941143 4.928125 6.012831 1.458370 18 H 7.073180 5.998750 5.905441 7.073017 2.082296 19 H 5.835811 4.831218 5.051082 5.835956 2.083540 20 C 3.691579 2.502179 3.222360 3.211718 3.883357 21 C 3.211309 2.918337 3.702356 3.692248 3.415653 22 H 4.752296 3.500173 4.137428 4.126599 4.226589 23 H 4.126244 4.004196 4.763521 4.753095 3.484040 16 17 18 19 20 16 O 0.000000 17 C 1.458370 0.000000 18 H 2.082297 1.096806 0.000000 19 H 2.083537 1.098311 1.869008 0.000000 20 C 3.415919 3.608446 4.659692 3.010723 0.000000 21 C 3.883055 3.608133 4.659381 3.010417 1.461884 22 H 3.484672 3.599318 4.531048 2.807984 1.087731 23 H 4.225933 3.598587 4.530304 2.807243 2.183239 21 22 23 21 C 0.000000 22 H 2.183238 0.000000 23 H 1.087731 2.451203 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489948 0.7994030 0.7732988 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7095513860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559799662952E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-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 -0.000225934 0.000000204 0.000110490 2 6 -0.000225027 -0.000000312 0.000109950 3 6 0.000318476 0.000000260 -0.000171154 4 1 0.000032937 -0.000001135 -0.000016637 5 6 0.000318266 -0.000000093 -0.000171029 6 1 0.000032889 0.000001136 -0.000016623 7 1 -0.000019784 0.000000117 0.000009878 8 1 -0.000019981 -0.000000151 0.000010013 9 6 -0.000188256 -0.000000453 0.000083584 10 1 -0.000013436 0.000000197 0.000008853 11 1 -0.000015138 0.000000129 0.000003569 12 6 -0.000186190 0.000000515 0.000082054 13 1 -0.000012840 -0.000000493 0.000008996 14 1 -0.000014732 0.000000051 0.000002963 15 8 0.000295484 0.000004585 -0.000134848 16 8 0.000295947 -0.000004463 -0.000135071 17 6 0.000136620 0.000000037 -0.000040409 18 1 0.000004229 -0.000000008 0.000008025 19 1 0.000004516 0.000000015 -0.000015335 20 6 -0.000237897 -0.000000071 0.000120723 21 6 -0.000236888 -0.000000040 0.000119975 22 1 -0.000021755 -0.000000089 0.000011087 23 1 -0.000021508 0.000000059 0.000010946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318476 RMS 0.000111030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007286968 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.57134 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529803 1.420958 0.615332 2 6 0 -1.529202 -1.420989 0.615747 3 6 0 1.147427 0.672593 -1.380676 4 1 0 0.684716 1.449440 -1.947681 5 6 0 1.147507 -0.672850 -1.380443 6 1 0 0.684866 -1.449947 -1.947163 7 1 0 -1.531484 -2.509634 0.597992 8 1 0 -1.532733 2.509598 0.597398 9 6 0 -2.335349 -0.771876 -0.469593 10 1 0 -1.966889 -1.137950 -1.450422 11 1 0 -3.382568 -1.134515 -0.391292 12 6 0 -2.335085 0.771188 -0.470258 13 1 0 -1.965411 1.136310 -1.450994 14 1 0 -3.382265 1.134231 -0.393430 15 8 0 1.974343 -1.166780 -0.359541 16 8 0 1.974193 1.166977 -0.359938 17 6 0 2.489583 0.000252 0.347186 18 1 0 3.583048 0.000307 0.261787 19 1 0 2.073230 0.000400 1.363550 20 6 0 -0.853096 0.731202 1.545408 21 6 0 -0.852653 -0.730675 1.545525 22 1 0 -0.278435 1.226033 2.325189 23 1 0 -0.277463 -1.225036 2.325213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841947 0.000000 3 C 3.422230 3.941210 0.000000 4 H 3.387321 4.439816 1.067280 0.000000 5 C 3.941464 3.421880 1.345443 2.245005 0.000000 6 H 4.439958 3.386952 2.245004 2.899387 1.067280 7 H 3.930630 1.088792 4.606328 5.202525 3.803284 8 H 1.088792 3.930632 3.804027 3.538141 4.606899 9 C 2.575750 1.499728 3.878955 4.029861 3.601352 10 H 3.317588 2.130900 3.603039 3.738029 3.149710 11 H 3.313076 2.128652 4.976482 5.063791 4.659735 12 C 1.499729 2.575751 3.600899 3.429578 3.878418 13 H 2.130840 3.316847 3.147974 2.714392 3.601152 14 H 2.128714 3.313823 4.658956 4.365248 4.975798 15 O 4.463833 3.645633 2.260487 3.321134 1.403519 16 O 3.646045 4.463553 1.403519 2.064816 2.260487 17 C 4.271507 4.271146 2.288872 3.259464 2.288873 18 H 5.318316 5.317938 3.013620 3.921997 3.013622 19 H 3.944573 3.944245 2.973169 3.871942 2.973168 20 C 1.341171 2.439941 3.545067 3.883607 3.812398 21 C 2.439941 1.341171 3.812103 4.395326 3.544752 22 H 2.127799 3.390182 4.009092 4.385771 4.401225 23 H 3.390182 2.127797 4.400559 5.131884 4.008408 6 7 8 9 10 6 H 0.000000 7 H 3.537366 0.000000 8 H 5.202935 5.019233 0.000000 9 C 3.429969 2.192200 3.542702 0.000000 10 H 2.715860 2.503417 4.205552 1.109864 0.000000 11 H 4.366263 2.509212 4.204636 1.110993 1.768026 12 C 4.029242 3.542700 2.192198 1.543064 2.177405 13 H 3.736158 4.204705 2.503805 2.177425 2.274261 14 H 5.062964 4.205479 2.508813 2.176023 2.878077 15 O 2.064819 3.874397 5.170210 4.329146 4.089518 16 O 3.321135 5.169610 3.875262 4.726873 4.694035 17 C 3.259466 4.746726 4.747468 4.954117 4.938323 18 H 3.922009 5.707124 5.707923 6.013202 5.918537 19 H 3.871935 4.458734 4.459376 4.836568 5.053398 20 C 4.395542 3.443955 2.126811 2.918313 3.702602 21 C 3.883321 2.126811 3.443955 2.502156 3.222280 22 H 5.132427 4.302156 2.491197 4.004166 4.763877 23 H 4.385187 2.491195 4.302155 3.500170 4.137289 11 12 13 14 15 11 H 0.000000 12 C 2.176042 0.000000 13 H 2.878880 1.109872 0.000000 14 H 2.268747 1.110985 1.768027 0.000000 15 O 5.357102 4.726431 4.692245 5.830013 0.000000 16 O 5.830329 4.328822 4.088010 5.356662 2.333757 17 C 6.026210 4.953785 4.936705 6.026028 1.458390 18 H 7.087604 6.012857 5.916884 7.087360 2.082323 19 H 5.842365 4.836342 5.051987 5.842514 2.083538 20 C 3.691875 2.502160 3.221768 3.212199 3.901997 21 C 3.211669 2.918318 3.701755 3.692743 3.436768 22 H 4.752588 3.500174 4.136846 4.127114 4.243624 23 H 4.126653 4.004170 4.762863 4.753625 3.504559 16 17 18 19 20 16 O 0.000000 17 C 1.458389 0.000000 18 H 2.082324 1.096794 0.000000 19 H 2.083535 1.098337 1.869072 0.000000 20 C 3.437122 3.625400 4.675602 3.021676 0.000000 21 C 3.901657 3.625025 4.675227 3.021320 1.461876 22 H 3.505385 3.616208 4.546546 2.820861 1.087727 23 H 4.242843 3.615309 4.545628 2.819972 2.183189 21 22 23 21 C 0.000000 22 H 2.183187 0.000000 23 H 1.087727 2.451069 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463603 0.7922505 0.7671143 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2082595049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000362 0.000000 0.000171 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) = -0.560437699775E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.22D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191205 0.000000174 0.000092999 2 6 -0.000189928 -0.000000300 0.000092250 3 6 0.000272064 0.000000285 -0.000144597 4 1 0.000028497 -0.000001183 -0.000013759 5 6 0.000271806 -0.000000100 -0.000144428 6 1 0.000028442 0.000001176 -0.000013747 7 1 -0.000016582 0.000000092 0.000008210 8 1 -0.000016858 -0.000000139 0.000008396 9 6 -0.000161509 -0.000000369 0.000071929 10 1 -0.000012003 0.000000086 0.000007476 11 1 -0.000013010 0.000000174 0.000003445 12 6 -0.000158724 0.000000493 0.000069867 13 1 -0.000011201 -0.000000489 0.000007692 14 1 -0.000012440 0.000000065 0.000002626 15 8 0.000248390 0.000004462 -0.000113186 16 8 0.000248960 -0.000004320 -0.000113465 17 6 0.000115666 0.000000049 -0.000035223 18 1 0.000002739 -0.000000008 0.000006507 19 1 0.000004472 0.000000019 -0.000013738 20 6 -0.000201271 -0.000000044 0.000101703 21 6 -0.000199879 -0.000000083 0.000100673 22 1 -0.000018382 -0.000000063 0.000009278 23 1 -0.000018043 0.000000023 0.000009090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272064 RMS 0.000094045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008181422 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.82921 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539345 1.420950 0.619997 2 6 0 -1.538666 -1.420988 0.620353 3 6 0 1.160908 0.672602 -1.388137 4 1 0 0.700615 1.449418 -1.957176 5 6 0 1.160972 -0.672848 -1.387893 6 1 0 0.700722 -1.449910 -1.956632 7 1 0 -1.541317 -2.509640 0.602844 8 1 0 -1.542776 2.509598 0.602408 9 6 0 -2.343518 -0.771877 -0.465929 10 1 0 -1.973640 -1.137992 -1.446239 11 1 0 -3.390840 -1.134465 -0.389008 12 6 0 -2.343071 0.771183 -0.466728 13 1 0 -1.971476 1.136097 -1.446850 14 1 0 -3.390296 1.134429 -0.391786 15 8 0 1.983694 -1.166772 -0.363706 16 8 0 1.983569 1.166975 -0.364117 17 6 0 2.495491 0.000255 0.345567 18 1 0 3.589355 0.000297 0.265566 19 1 0 2.074040 0.000413 1.359851 20 6 0 -0.863141 0.731194 1.550431 21 6 0 -0.862606 -0.730676 1.550478 22 1 0 -0.289315 1.225964 2.330859 23 1 0 -0.288099 -1.224978 2.330703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841937 0.000000 3 C 3.447318 3.962934 0.000000 4 H 3.414683 4.460635 1.067295 0.000000 5 C 3.963248 3.446856 1.345450 2.245000 0.000000 6 H 4.460802 3.414168 2.244998 2.899328 1.067296 7 H 3.930627 1.088796 4.625222 5.220545 3.826121 8 H 1.088796 3.930629 3.827105 3.564864 4.625962 9 C 2.575736 1.499713 3.901025 4.052742 3.625090 10 H 3.317548 2.130748 3.620362 3.755980 3.169473 11 H 3.313045 2.128720 4.998216 5.086807 4.682932 12 C 1.499715 2.575737 3.624443 3.456221 3.900269 13 H 2.130665 3.316524 3.167034 2.738371 3.617733 14 H 2.128806 3.314077 4.681822 4.391494 4.997252 15 O 4.480601 3.666064 2.260471 3.321127 1.403493 16 O 3.666594 4.480276 1.403493 2.064845 2.260472 17 C 4.286443 4.286008 2.288862 3.259490 2.288863 18 H 5.333615 5.333154 3.013981 3.922416 3.013984 19 H 3.952450 3.952073 2.972724 3.871509 2.972722 20 C 1.341164 2.439931 3.568667 3.906979 3.834334 21 C 2.439931 1.341164 3.833961 4.415893 3.568227 22 H 2.127826 3.390142 4.029924 4.406488 4.420174 23 H 3.390142 2.127824 4.419298 5.149354 4.028971 6 7 8 9 10 6 H 0.000000 7 H 3.563801 0.000000 8 H 5.221080 5.019238 0.000000 9 C 3.456779 2.192173 3.542684 0.000000 10 H 2.740439 2.503409 4.205653 1.109891 0.000000 11 H 4.392929 2.509105 4.204455 1.110976 1.768108 12 C 4.051882 3.542681 2.192171 1.543060 2.177354 13 H 3.753392 4.204483 2.503946 2.177381 2.274091 14 H 5.085664 4.205621 2.508554 2.176061 2.877965 15 O 2.064849 3.893997 5.185081 4.346396 4.102828 16 O 3.321128 5.184335 3.895114 4.742699 4.705674 17 C 3.259493 4.760418 4.761342 4.966964 4.947657 18 H 3.922432 5.721655 5.722659 6.027465 5.930674 19 H 3.871499 4.465896 4.466664 4.841975 5.055079 20 C 4.416149 3.443958 2.126822 2.918295 3.702309 21 C 3.906548 2.126822 3.443958 2.502139 3.221896 22 H 5.150054 4.302125 2.491270 4.004141 4.763582 23 H 4.405633 2.491266 4.302125 3.500171 4.136895 11 12 13 14 15 11 H 0.000000 12 C 2.176087 0.000000 13 H 2.879076 1.109903 0.000000 14 H 2.268896 1.110965 1.768110 0.000000 15 O 5.374691 4.742066 4.703167 5.846031 0.000000 16 O 5.846496 4.345917 4.100688 5.374035 2.333747 17 C 6.039543 4.966472 4.945371 6.039249 1.458408 18 H 7.102061 6.026957 5.928343 7.101683 2.082350 19 H 5.849048 4.841627 5.053073 5.849204 2.083539 20 C 3.692068 2.502143 3.221187 3.212680 3.920544 21 C 3.211949 2.918301 3.701136 3.693267 3.457703 22 H 4.752763 3.500177 4.136282 4.127621 4.260568 23 H 4.126986 4.004146 4.762178 4.754195 3.524808 16 17 18 19 20 16 O 0.000000 17 C 1.458407 0.000000 18 H 2.082351 1.096786 0.000000 19 H 2.083535 1.098360 1.869129 0.000000 20 C 3.458201 3.642304 4.691461 3.032720 0.000000 21 C 3.920136 3.641825 4.690979 3.032279 1.461870 22 H 3.525957 3.633028 4.561993 2.833774 1.087724 23 H 4.259573 3.631850 4.560783 2.832637 2.183141 21 22 23 21 C 0.000000 22 H 2.183139 0.000000 23 H 1.087724 2.450942 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437979 0.7851821 0.7609754 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7107611597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000361 0.000000 0.000169 Rot= 1.000000 0.000001 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560976000027E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160296 0.000000154 0.000077567 2 6 -0.000158415 -0.000000312 0.000076480 3 6 0.000230827 0.000000321 -0.000121073 4 1 0.000024592 -0.000001257 -0.000011185 5 6 0.000230499 -0.000000100 -0.000120847 6 1 0.000024520 0.000001239 -0.000011172 7 1 -0.000013712 0.000000065 0.000006729 8 1 -0.000014113 -0.000000133 0.000006997 9 6 -0.000137926 -0.000000255 0.000061842 10 1 -0.000010779 -0.000000054 0.000006212 11 1 -0.000011191 0.000000233 0.000003420 12 6 -0.000133942 0.000000480 0.000058898 13 1 -0.000009638 -0.000000527 0.000006552 14 1 -0.000010350 0.000000103 0.000002244 15 8 0.000206248 0.000004459 -0.000094063 16 8 0.000206976 -0.000004282 -0.000094437 17 6 0.000095906 0.000000067 -0.000029897 18 1 0.000001207 -0.000000011 0.000005359 19 1 0.000004232 0.000000027 -0.000012425 20 6 -0.000168235 -0.000000045 0.000084619 21 6 -0.000166211 -0.000000114 0.000083119 22 1 -0.000015346 -0.000000045 0.000007664 23 1 -0.000014853 -0.000000014 0.000007398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230827 RMS 0.000078861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009476995 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.08709 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548883 1.420940 0.624644 2 6 0 -1.548061 -1.420988 0.624890 3 6 0 1.174511 0.672613 -1.395653 4 1 0 0.716743 1.449401 -1.966792 5 6 0 1.174549 -0.672844 -1.395393 6 1 0 0.716780 -1.449875 -1.966204 7 1 0 -1.550985 -2.509646 0.607555 8 1 0 -1.552824 2.509596 0.607407 9 6 0 -2.351869 -0.771878 -0.462146 10 1 0 -1.980939 -1.138141 -1.442031 11 1 0 -3.399303 -1.134310 -0.386242 12 6 0 -2.351094 0.771177 -0.463184 13 1 0 -1.977547 1.135792 -1.442710 14 1 0 -3.398330 1.134719 -0.390164 15 8 0 1.992963 -1.166763 -0.367793 16 8 0 1.992877 1.166976 -0.368228 17 6 0 2.501326 0.000259 0.343990 18 1 0 3.595563 0.000283 0.269364 19 1 0 2.074822 0.000435 1.356183 20 6 0 -0.873132 0.731184 1.555399 21 6 0 -0.872432 -0.730680 1.555323 22 1 0 -0.300124 1.225895 2.336460 23 1 0 -0.298471 -1.224927 2.335979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841928 0.000000 3 C 3.472530 3.984741 0.000000 4 H 3.442298 4.481662 1.067310 0.000000 5 C 3.985168 3.471869 1.345457 2.244996 0.000000 6 H 4.481885 3.441527 2.244994 2.899276 1.067311 7 H 3.930623 1.088800 4.644130 5.238694 3.848919 8 H 1.088800 3.930626 3.850339 3.591859 4.645180 9 C 2.575723 1.499699 3.923435 4.076079 3.649161 10 H 3.317637 2.130622 3.638385 3.774684 3.189950 11 H 3.312891 2.128771 5.020324 5.110337 4.706534 12 C 1.499702 2.575725 3.648164 3.483167 3.922292 13 H 2.130497 3.316105 3.186255 2.762646 3.634435 14 H 2.128900 3.314433 4.704830 4.417988 5.018864 15 O 4.497312 3.686314 2.260457 3.321122 1.403467 16 O 3.687053 4.496898 1.403468 2.064870 2.260458 17 C 4.301312 4.300742 2.288855 3.259518 2.288856 18 H 5.348814 5.348204 3.014267 3.922747 3.014271 19 H 3.960331 3.959863 2.972370 3.871181 2.972368 20 C 1.341159 2.439922 3.592350 3.930569 3.856354 21 C 2.439921 1.341159 3.855835 4.436612 3.591685 22 H 2.127852 3.390105 4.050844 4.427409 4.439212 23 H 3.390104 2.127849 4.437951 5.166869 4.049410 6 7 8 9 10 6 H 0.000000 7 H 3.590280 0.000000 8 H 5.239464 5.019242 0.000000 9 C 3.484031 2.192148 3.542667 0.000000 10 H 2.765795 2.503336 4.205885 1.109915 0.000000 11 H 4.420181 2.509075 4.204150 1.110962 1.768181 12 C 4.074800 3.542663 2.192145 1.543056 2.177304 13 H 3.770824 4.204136 2.504138 2.177344 2.273936 14 H 5.108636 4.205891 2.508253 2.176092 2.877728 15 O 2.064876 3.913338 5.199927 4.363760 4.116638 16 O 3.321123 5.198910 3.914906 4.758655 4.717821 17 C 3.259522 4.773920 4.775174 4.979914 4.957471 18 H 3.922769 5.735946 5.737318 6.041795 5.943253 19 H 3.871167 4.472967 4.473965 4.847513 5.057228 20 C 4.436949 3.443961 2.126833 2.918278 3.702188 21 C 3.929884 2.126833 3.443961 2.502122 3.221637 22 H 5.167858 4.302097 2.491339 4.004117 4.763487 23 H 4.426072 2.491334 4.302096 3.500172 4.136616 11 12 13 14 15 11 H 0.000000 12 C 2.176131 0.000000 13 H 2.879389 1.109934 0.000000 14 H 2.269033 1.110945 1.768185 0.000000 15 O 5.392396 4.757683 4.714039 5.862028 0.000000 16 O 5.862752 4.362999 4.113363 5.391349 2.333740 17 C 6.052925 4.979139 4.953992 6.052431 1.458427 18 H 7.116549 6.040997 5.939709 7.115931 2.082377 19 H 5.855744 4.846945 5.054160 5.855914 2.083542 20 C 3.692096 2.502129 3.220575 3.213205 3.938956 21 C 3.212113 2.918286 3.700433 3.693887 3.478367 22 H 4.752745 3.500180 4.135698 4.128157 4.277388 23 H 4.127210 4.004124 4.761385 4.754883 3.544635 16 17 18 19 20 16 O 0.000000 17 C 1.458425 0.000000 18 H 2.082378 1.096779 0.000000 19 H 2.083537 1.098381 1.869179 0.000000 20 C 3.479119 3.659061 4.707158 3.043701 0.000000 21 C 3.938419 3.658393 4.706482 3.043105 1.461864 22 H 3.546359 3.649690 4.577269 2.846588 1.087720 23 H 4.276005 3.648008 4.575537 2.845001 2.183096 21 22 23 21 C 0.000000 22 H 2.183094 0.000000 23 H 1.087720 2.450823 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7413063 0.7782022 0.7548873 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2173963679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000360 0.000000 0.000167 Rot= 1.000000 0.000001 0.000027 0.000001 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) = -0.561425358536E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.86D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-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 -0.000133055 0.000000141 0.000064105 2 6 -0.000130102 -0.000000354 0.000062411 3 6 0.000194420 0.000000372 -0.000100305 4 1 0.000021199 -0.000001373 -0.000008863 5 6 0.000193982 -0.000000092 -0.000099980 6 1 0.000021103 0.000001330 -0.000008854 7 1 -0.000011120 0.000000031 0.000005396 8 1 -0.000011745 -0.000000138 0.000005814 9 6 -0.000117499 -0.000000091 0.000053350 10 1 -0.000009830 -0.000000247 0.000005052 11 1 -0.000009688 0.000000336 0.000003552 12 6 -0.000111359 0.000000490 0.000048815 13 1 -0.000008071 -0.000000653 0.000005602 14 1 -0.000008364 0.000000179 0.000001739 15 8 0.000168589 0.000004606 -0.000077265 16 8 0.000169610 -0.000004360 -0.000077806 17 6 0.000077395 0.000000104 -0.000024637 18 1 -0.000000391 -0.000000011 0.000004504 19 1 0.000003872 0.000000037 -0.000011415 20 6 -0.000138760 -0.000000080 0.000069504 21 6 -0.000135619 -0.000000137 0.000067176 22 1 -0.000012667 -0.000000039 0.000006258 23 1 -0.000011898 -0.000000051 0.000005847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194420 RMS 0.000065355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011406317 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 11.34496 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558439 1.420926 0.629298 2 6 0 -1.557334 -1.420992 0.629325 3 6 0 1.188280 0.672628 -1.403267 4 1 0 0.733195 1.449393 -1.976606 5 6 0 1.188273 -0.672836 -1.402977 6 1 0 0.733108 -1.449837 -1.975935 7 1 0 -1.560375 -2.509654 0.612047 8 1 0 -1.562968 2.509590 0.612470 9 6 0 -2.360513 -0.771882 -0.458158 10 1 0 -1.989173 -1.138515 -1.437771 11 1 0 -3.408096 -1.133930 -0.382626 12 6 0 -2.359092 0.771170 -0.459666 13 1 0 -1.983356 1.135273 -1.438582 14 1 0 -3.406277 1.135221 -0.388809 15 8 0 2.002116 -1.166751 -0.371785 16 8 0 2.002099 1.166982 -0.372264 17 6 0 2.506997 0.000268 0.342514 18 1 0 3.601588 0.000258 0.273336 19 1 0 2.075397 0.000477 1.352565 20 6 0 -0.883060 0.731168 1.560314 21 6 0 -0.882031 -0.730691 1.559993 22 1 0 -0.310897 1.225823 2.342026 23 1 0 -0.308378 -1.224888 2.340901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841918 0.000000 3 C 3.497961 4.006628 0.000000 4 H 3.470322 4.502945 1.067325 0.000000 5 C 4.007294 3.496905 1.345464 2.244995 0.000000 6 H 4.503299 3.469054 2.244992 2.899230 1.067327 7 H 3.930618 1.088803 4.662994 5.256961 3.871600 8 H 1.088804 3.930623 3.873886 3.619351 4.664674 9 C 2.575711 1.499686 3.946362 4.100095 3.673741 10 H 3.317988 2.130531 3.657545 3.794588 3.211577 11 H 3.312478 2.128795 5.043018 5.134650 4.730785 12 C 1.499690 2.575712 3.672048 3.510460 3.944462 13 H 2.130323 3.315452 3.205395 2.787076 3.650993 14 H 2.129008 3.315029 4.727903 4.444663 5.040584 15 O 4.513955 3.706285 2.260443 3.321118 1.403442 16 O 3.707431 4.513353 1.403443 2.064893 2.260445 17 C 4.316049 4.315209 2.288850 3.259548 2.288851 18 H 5.363850 5.362943 3.014487 3.922997 3.014493 19 H 3.968067 3.967416 2.972099 3.870949 2.972095 20 C 1.341154 2.439914 3.616170 3.954483 3.878497 21 C 2.439913 1.341154 3.877680 4.457494 3.615065 22 H 2.127877 3.390071 4.071949 4.448673 4.458414 23 H 3.390069 2.127873 4.456383 5.184354 4.069563 6 7 8 9 10 6 H 0.000000 7 H 3.616757 0.000000 8 H 5.258219 5.019245 0.000000 9 C 3.511946 2.192125 3.542651 0.000000 10 H 2.792375 2.503126 4.206401 1.109935 0.000000 11 H 4.448371 2.509195 4.203565 1.110952 1.768246 12 C 4.098005 3.542644 2.192121 1.543053 2.177252 13 H 3.788234 4.203508 2.504454 2.177319 2.273796 14 H 5.131861 4.206445 2.507835 2.176114 2.877218 15 O 2.064901 3.932259 5.214793 4.381314 4.131285 16 O 3.321120 5.213228 3.934717 4.774825 4.730843 17 C 3.259554 4.787053 4.788965 4.992989 4.968077 18 H 3.923031 5.749804 5.751904 6.056231 5.956618 19 H 3.870925 4.479728 4.481193 4.853097 5.060040 20 C 4.458009 3.443965 2.126845 2.918262 3.702393 21 C 3.953307 2.126844 3.443965 2.502107 3.221595 22 H 5.185932 4.302071 2.491405 4.004095 4.763776 23 H 4.446389 2.491397 4.302069 3.500172 4.136532 11 12 13 14 15 11 H 0.000000 12 C 2.176179 0.000000 13 H 2.879967 1.109966 0.000000 14 H 2.269161 1.110923 1.768255 0.000000 15 O 5.410323 4.773196 4.724548 5.877932 0.000000 16 O 5.879159 4.379987 4.125759 5.408494 2.333734 17 C 6.066346 4.991653 4.962238 6.065456 1.458445 18 H 7.131083 6.054858 5.950674 7.129989 2.082403 19 H 5.862291 4.852096 5.054872 5.862489 2.083548 20 C 3.691803 2.502117 3.219833 3.213870 3.957189 21 C 3.212067 2.918273 3.699485 3.694763 3.498603 22 H 4.752347 3.500184 4.135010 4.128807 4.294090 23 H 4.127242 4.004105 4.760294 4.755882 3.563766 16 17 18 19 20 16 O 0.000000 17 C 1.458442 0.000000 18 H 2.082405 1.096775 0.000000 19 H 2.083541 1.098399 1.869223 0.000000 20 C 3.499848 3.675560 4.722564 3.054429 0.000000 21 C 3.956386 3.674516 4.721506 3.053525 1.461859 22 H 3.566620 3.666137 4.592279 2.859179 1.087717 23 H 4.291924 3.663454 4.589515 2.856696 2.183055 21 22 23 21 C 0.000000 22 H 2.183052 0.000000 23 H 1.087716 2.450712 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388830 0.7713185 0.7488590 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7287558165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_pm6_IRC_vhp115.chk" B after Tr= -0.000360 0.000000 0.000166 Rot= 1.000000 0.000002 0.000025 0.000001 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) = -0.561795897668E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.32D-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 -0.000109544 0.000000111 0.000052610 2 6 -0.000104489 -0.000000434 0.000049705 3 6 0.000162606 0.000000460 -0.000082047 4 1 0.000018315 -0.000001555 -0.000006737 5 6 0.000161934 -0.000000067 -0.000081512 6 1 0.000018172 0.000001458 -0.000006742 7 1 -0.000008717 -0.000000004 0.000004152 8 1 -0.000009789 -0.000000178 0.000004871 9 6 -0.000100622 0.000000174 0.000046729 10 1 -0.000009355 -0.000000539 0.000004035 11 1 -0.000008495 0.000000579 0.000004010 12 6 -0.000090159 0.000000560 0.000039016 13 1 -0.000006357 -0.000000990 0.000004983 14 1 -0.000006234 0.000000299 0.000000921 15 8 0.000134953 0.000004962 -0.000062615 16 8 0.000136496 -0.000004576 -0.000063463 17 6 0.000060134 0.000000178 -0.000019620 18 1 -0.000002116 -0.000000016 0.000003885 19 1 0.000003457 0.000000066 -0.000010760 20 6 -0.000113022 -0.000000177 0.000056555 21 6 -0.000107647 -0.000000159 0.000052555 22 1 -0.000010415 -0.000000062 0.000005087 23 1 -0.000009106 -0.000000088 0.000004384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162606 RMS 0.000053429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014421862 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 11.60283 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001297 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05003 -11.60283 2 -0.04999 -11.34496 3 -0.04994 -11.08709 4 -0.04989 -10.82921 5 -0.04983 -10.57134 6 -0.04975 -10.31346 7 -0.04966 -10.05558 8 -0.04956 -9.79771 9 -0.04945 -9.53983 10 -0.04931 -9.28196 11 -0.04916 -9.02409 12 -0.04899 -8.76621 13 -0.04880 -8.50834 14 -0.04858 -8.25047 15 -0.04833 -7.99260 16 -0.04806 -7.73474 17 -0.04775 -7.47687 18 -0.04741 -7.21901 19 -0.04703 -6.96115 20 -0.04661 -6.70330 21 -0.04614 -6.44546 22 -0.04562 -6.18762 23 -0.04505 -5.92979 24 -0.04440 -5.67197 25 -0.04368 -5.41415 26 -0.04288 -5.15633 27 -0.04198 -4.89851 28 -0.04098 -4.64068 29 -0.03986 -4.38285 30 -0.03860 -4.12501 31 -0.03720 -3.86717 32 -0.03565 -3.60932 33 -0.03392 -3.35147 34 -0.03201 -3.09362 35 -0.02991 -2.83578 36 -0.02760 -2.57793 37 -0.02508 -2.32009 38 -0.02234 -2.06226 39 -0.01940 -1.80444 40 -0.01627 -1.54663 41 -0.01298 -1.28883 42 -0.00962 -1.03105 43 -0.00631 -0.77327 44 -0.00328 -0.51551 45 -0.00096 -0.25777 46 0.00000 0.00000 47 -0.00121 0.25787 48 -0.00504 0.51569 49 -0.01116 0.77351 50 -0.01888 1.03133 51 -0.02757 1.28914 52 -0.03680 1.54696 53 -0.04625 1.80479 54 -0.05569 2.06262 55 -0.06489 2.32045 56 -0.07367 2.57828 57 -0.08182 2.83611 58 -0.08913 3.09393 59 -0.09538 3.35171 60 -0.10035 3.60936 61 -0.10388 3.86655 62 -0.10600 4.12178 63 -0.10712 4.37494 64 -0.10766 4.62999 65 -0.10785 4.87039 66 -0.10790 5.12158 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558439 1.420926 0.629298 2 6 0 -1.557334 -1.420992 0.629325 3 6 0 1.188280 0.672628 -1.403267 4 1 0 0.733195 1.449393 -1.976606 5 6 0 1.188273 -0.672836 -1.402977 6 1 0 0.733108 -1.449837 -1.975935 7 1 0 -1.560375 -2.509654 0.612047 8 1 0 -1.562968 2.509590 0.612470 9 6 0 -2.360513 -0.771882 -0.458158 10 1 0 -1.989173 -1.138515 -1.437771 11 1 0 -3.408096 -1.133930 -0.382626 12 6 0 -2.359092 0.771170 -0.459666 13 1 0 -1.983356 1.135273 -1.438582 14 1 0 -3.406277 1.135221 -0.388809 15 8 0 2.002116 -1.166751 -0.371785 16 8 0 2.002099 1.166982 -0.372264 17 6 0 2.506997 0.000268 0.342514 18 1 0 3.601588 0.000258 0.273336 19 1 0 2.075397 0.000477 1.352565 20 6 0 -0.883060 0.731168 1.560314 21 6 0 -0.882031 -0.730691 1.559993 22 1 0 -0.310897 1.225823 2.342026 23 1 0 -0.308378 -1.224888 2.340901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841918 0.000000 3 C 3.497961 4.006628 0.000000 4 H 3.470322 4.502945 1.067325 0.000000 5 C 4.007294 3.496905 1.345464 2.244995 0.000000 6 H 4.503299 3.469054 2.244992 2.899230 1.067327 7 H 3.930618 1.088803 4.662994 5.256961 3.871600 8 H 1.088804 3.930623 3.873886 3.619351 4.664674 9 C 2.575711 1.499686 3.946362 4.100095 3.673741 10 H 3.317988 2.130531 3.657545 3.794588 3.211577 11 H 3.312478 2.128795 5.043018 5.134650 4.730785 12 C 1.499690 2.575712 3.672048 3.510460 3.944462 13 H 2.130323 3.315452 3.205395 2.787076 3.650993 14 H 2.129008 3.315029 4.727903 4.444663 5.040584 15 O 4.513955 3.706285 2.260443 3.321118 1.403442 16 O 3.707431 4.513353 1.403443 2.064893 2.260445 17 C 4.316049 4.315209 2.288850 3.259548 2.288851 18 H 5.363850 5.362943 3.014487 3.922997 3.014493 19 H 3.968067 3.967416 2.972099 3.870949 2.972095 20 C 1.341154 2.439914 3.616170 3.954483 3.878497 21 C 2.439913 1.341154 3.877680 4.457494 3.615065 22 H 2.127877 3.390071 4.071949 4.448673 4.458414 23 H 3.390069 2.127873 4.456383 5.184354 4.069563 6 7 8 9 10 6 H 0.000000 7 H 3.616757 0.000000 8 H 5.258219 5.019245 0.000000 9 C 3.511946 2.192125 3.542651 0.000000 10 H 2.792375 2.503126 4.206401 1.109935 0.000000 11 H 4.448371 2.509195 4.203565 1.110952 1.768246 12 C 4.098005 3.542644 2.192121 1.543053 2.177252 13 H 3.788234 4.203508 2.504454 2.177319 2.273796 14 H 5.131861 4.206445 2.507835 2.176114 2.877218 15 O 2.064901 3.932259 5.214793 4.381314 4.131285 16 O 3.321120 5.213228 3.934717 4.774825 4.730843 17 C 3.259554 4.787053 4.788965 4.992989 4.968077 18 H 3.923031 5.749804 5.751904 6.056231 5.956618 19 H 3.870925 4.479728 4.481193 4.853097 5.060040 20 C 4.458009 3.443965 2.126845 2.918262 3.702393 21 C 3.953307 2.126844 3.443965 2.502107 3.221595 22 H 5.185932 4.302071 2.491405 4.004095 4.763776 23 H 4.446389 2.491397 4.302069 3.500172 4.136532 11 12 13 14 15 11 H 0.000000 12 C 2.176179 0.000000 13 H 2.879967 1.109966 0.000000 14 H 2.269161 1.110923 1.768255 0.000000 15 O 5.410323 4.773196 4.724548 5.877932 0.000000 16 O 5.879159 4.379987 4.125759 5.408494 2.333734 17 C 6.066346 4.991653 4.962238 6.065456 1.458445 18 H 7.131083 6.054858 5.950674 7.129989 2.082403 19 H 5.862291 4.852096 5.054872 5.862489 2.083548 20 C 3.691803 2.502117 3.219833 3.213870 3.957189 21 C 3.212067 2.918273 3.699485 3.694763 3.498603 22 H 4.752347 3.500184 4.135010 4.128807 4.294090 23 H 4.127242 4.004105 4.760294 4.755882 3.563766 16 17 18 19 20 16 O 0.000000 17 C 1.458442 0.000000 18 H 2.082405 1.096775 0.000000 19 H 2.083541 1.098399 1.869223 0.000000 20 C 3.499848 3.675560 4.722564 3.054429 0.000000 21 C 3.956386 3.674516 4.721506 3.053525 1.461859 22 H 3.566620 3.666137 4.592279 2.859179 1.087717 23 H 4.291924 3.663454 4.589515 2.856696 2.183055 21 22 23 21 C 0.000000 22 H 2.183052 0.000000 23 H 1.087716 2.450712 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388830 0.7713185 0.7488590 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46286 -0.46276 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 Alpha virt. eigenvalues -- 0.20493 0.20647 0.21213 0.21676 0.21720 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127557 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127566 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021510 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.814852 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.021452 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814844 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866067 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866071 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.254892 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866656 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861595 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254863 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866629 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861657 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.396653 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.396643 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.797009 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869915 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867524 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.163050 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.163040 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859978 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859979 Mulliken charges: 1 1 C -0.127557 2 C -0.127566 3 C -0.021510 4 H 0.185148 5 C -0.021452 6 H 0.185156 7 H 0.133933 8 H 0.133929 9 C -0.254892 10 H 0.133344 11 H 0.138405 12 C -0.254863 13 H 0.133371 14 H 0.138343 15 O -0.396653 16 O -0.396643 17 C 0.202991 18 H 0.130085 19 H 0.132476 20 C -0.163050 21 C -0.163040 22 H 0.140022 23 H 0.140021 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006372 2 C 0.006368 3 C 0.163638 5 C 0.163704 9 C 0.016857 12 C 0.016852 15 O -0.396653 16 O -0.396643 17 C 0.465552 20 C -0.023028 21 C -0.023019 APT charges: 1 1 C -0.127557 2 C -0.127566 3 C -0.021510 4 H 0.185148 5 C -0.021452 6 H 0.185156 7 H 0.133933 8 H 0.133929 9 C -0.254892 10 H 0.133344 11 H 0.138405 12 C -0.254863 13 H 0.133371 14 H 0.138343 15 O -0.396653 16 O -0.396643 17 C 0.202991 18 H 0.130085 19 H 0.132476 20 C -0.163050 21 C -0.163040 22 H 0.140022 23 H 0.140021 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006372 2 C 0.006368 3 C 0.163638 5 C 0.163704 9 C 0.016857 12 C 0.016852 15 O -0.396653 16 O -0.396643 17 C 0.465552 20 C -0.023028 21 C -0.023019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8726 Y= -0.0004 Z= -0.8204 Tot= 1.1977 N-N= 3.607287558165D+02 E-N=-6.454705980542D+02 KE=-3.713612014282D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.453 -0.002 77.951 24.594 0.001 53.046 This type of calculation cannot be archived. BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 1 hours 35 minutes 32.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 19:03:28 2017.