Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6404. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition Sta tes\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) am1 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=700000,71=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=100,44=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=700000,71=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=100,44=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; ------------------------- IRC_Endo_SemiAM1 SA4213TS ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.40178 0.76135 -0.51586 C -2.40164 -0.7616 -0.51579 C -1.30326 -1.35721 0.29699 C -0.84606 -0.69847 1.43611 C -0.84619 0.69877 1.43603 C -1.30358 1.35728 0.29686 C 0.27737 0.70425 -1.02623 C 0.27732 -0.70423 -1.0262 C 1.46695 -1.13964 -0.24325 C 1.46697 1.13963 -0.24324 O 2.15484 -0.00003 0.21855 O 1.94956 2.21958 0.05781 O 1.9494 -2.21963 0.05789 H -3.37641 1.12928 -0.08822 H -2.35268 1.14421 -1.56983 H -3.37625 -1.12968 -0.08814 H -2.35271 -1.1445 -1.56979 H -1.15298 -2.44423 0.19192 H -0.34894 -1.25416 2.24572 H -0.34919 1.25463 2.2456 H -1.1535 2.44428 0.19149 H -0.14203 1.34905 -1.80266 H -0.14221 -1.34898 -1.80261 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 = 100 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 -2.401779 0.761353 -0.515858 2 6 0 -2.401643 -0.761601 -0.515793 3 6 0 -1.303259 -1.357211 0.296990 4 6 0 -0.846060 -0.698474 1.436108 5 6 0 -0.846194 0.698770 1.436034 6 6 0 -1.303575 1.357277 0.296858 7 6 0 0.277365 0.704253 -1.026231 8 6 0 0.277319 -0.704234 -1.026201 9 6 0 1.466950 -1.139639 -0.243246 10 6 0 1.466972 1.139627 -0.243239 11 8 0 2.154837 -0.000027 0.218545 12 8 0 1.949558 2.219581 0.057807 13 8 0 1.949396 -2.219630 0.057893 14 1 0 -3.376414 1.129278 -0.088216 15 1 0 -2.352682 1.144209 -1.569825 16 1 0 -3.376247 -1.129679 -0.088143 17 1 0 -2.352705 -1.144499 -1.569788 18 1 0 -1.152979 -2.444230 0.191921 19 1 0 -0.348941 -1.254162 2.245721 20 1 0 -0.349193 1.254627 2.245596 21 1 0 -1.153502 2.444275 0.191494 22 1 0 -0.142029 1.349048 -1.802655 23 1 0 -0.142207 -1.348982 -1.802606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522954 0.000000 3 C 2.521068 1.490575 0.000000 4 C 2.891631 2.496746 1.393038 0.000000 5 C 2.496727 2.891666 2.394449 1.397244 0.000000 6 C 1.490532 2.521071 2.714488 2.394436 1.393037 7 C 2.727921 3.096185 2.915291 3.048416 2.706504 8 C 3.096120 2.727755 2.162277 2.706470 3.048492 9 C 4.319161 3.896563 2.830769 2.892209 3.398583 10 C 3.896748 4.319159 3.768319 3.398373 2.892240 11 O 4.677798 4.677687 3.715714 3.312955 3.313123 12 O 4.624895 5.305602 4.840606 4.269688 3.468228 13 O 5.305485 4.624555 3.373529 3.468136 4.269854 14 H 1.126126 2.169890 3.260212 3.473749 2.985078 15 H 1.122424 2.178415 3.292930 3.834191 3.391624 16 H 2.169915 1.126152 2.120702 2.985151 3.473832 17 H 2.178405 1.122458 2.152079 3.391803 3.834342 18 H 3.512295 2.211620 1.102376 2.165610 3.394169 19 H 3.987827 3.475940 2.172302 1.100631 2.171819 20 H 3.475925 3.987856 3.395439 2.171808 1.100626 21 H 2.211508 3.512229 3.805897 3.394180 2.165665 22 H 2.666027 3.349135 3.616739 3.895843 3.377546 23 H 3.348865 2.665700 2.399253 3.377549 3.895854 6 7 8 9 10 6 C 0.000000 7 C 2.162493 0.000000 8 C 2.915397 1.408487 0.000000 9 C 3.768569 2.329832 1.489234 0.000000 10 C 2.831079 1.489225 2.329834 2.279266 0.000000 11 O 3.716049 2.360165 2.360164 1.408955 1.408976 12 O 3.373957 2.503515 3.538383 3.407037 1.220581 13 O 4.840784 3.538376 2.503503 1.220582 3.407055 14 H 2.120596 3.796132 4.194204 5.350719 4.845877 15 H 2.151866 2.721434 3.260241 4.643852 4.043465 16 H 3.260237 4.194305 3.795985 4.845690 5.350755 17 H 3.293011 3.260461 2.721460 4.043452 4.644017 18 H 3.805936 3.666432 2.560695 2.958945 4.460666 19 H 3.395439 3.864365 3.376403 3.083104 3.901626 20 H 2.172317 3.376439 3.864493 3.901951 3.083177 21 H 1.102356 2.560842 3.666489 4.460965 2.959389 22 H 2.399419 1.092925 2.234883 3.348751 2.250449 23 H 3.616678 2.234854 1.092935 2.250514 3.348770 11 12 13 14 15 11 O 0.000000 12 O 2.234868 0.000000 13 O 2.234872 4.439211 0.000000 14 H 5.653686 5.438388 6.292915 0.000000 15 H 4.982496 4.723863 5.698487 1.800948 0.000000 16 H 5.653588 6.293095 5.437995 2.258957 2.900626 17 H 4.982558 5.698734 4.723698 2.900534 2.288708 18 H 4.112965 5.603111 3.113381 4.218068 4.173719 19 H 3.457051 4.704993 3.316787 4.504846 4.932094 20 H 3.457349 3.316898 4.705318 3.824455 4.310870 21 H 4.113448 3.114055 5.603377 2.597844 2.496087 22 H 3.343777 2.931532 4.535544 3.667267 2.232298 23 H 3.343821 4.535555 2.931602 4.420520 3.340118 16 17 18 19 20 16 H 0.000000 17 H 1.800869 0.000000 18 H 2.597961 2.496450 0.000000 19 H 3.824526 4.311056 2.506159 0.000000 20 H 4.504921 4.932243 4.306413 2.508789 0.000000 21 H 4.218049 4.173668 4.888505 4.306461 2.506294 22 H 4.420838 3.340523 4.403330 4.817558 4.054648 23 H 3.666946 2.232111 2.489853 4.054711 4.817630 21 22 23 21 H 0.000000 22 H 2.489825 0.000000 23 H 4.403175 2.698030 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2577730 0.8581049 0.6509573 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6214753332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047780037E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.45D-06 Max=8.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.10D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.87D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.10D-08 Max=2.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.84D-09 Max=3.63D-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 -- -1.55276 -1.45885 -1.44113 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.97000 -0.89293 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47290 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10659 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140044 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140034 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083441 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150345 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150361 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083405 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.206917 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206842 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678887 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678884 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.258672 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265263 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.265273 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.909893 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900638 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909895 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861273 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.847285 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847286 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861279 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826730 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826730 Mulliken charges: 1 1 C -0.140044 2 C -0.140034 3 C -0.083441 4 C -0.150345 5 C -0.150361 6 C -0.083405 7 C -0.206917 8 C -0.206842 9 C 0.321113 10 C 0.321116 11 O -0.258672 12 O -0.265263 13 O -0.265273 14 H 0.099376 15 H 0.090107 16 H 0.099362 17 H 0.090105 18 H 0.138727 19 H 0.152715 20 H 0.152714 21 H 0.138721 22 H 0.173270 23 H 0.173270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049440 2 C 0.049433 3 C 0.055286 4 C 0.002370 5 C 0.002353 6 C 0.055315 7 C -0.033648 8 C -0.033572 9 C 0.321113 10 C 0.321116 11 O -0.258672 12 O -0.265263 13 O -0.265273 APT charges: 1 1 C -0.140044 2 C -0.140034 3 C -0.083441 4 C -0.150345 5 C -0.150361 6 C -0.083405 7 C -0.206917 8 C -0.206842 9 C 0.321113 10 C 0.321116 11 O -0.258672 12 O -0.265263 13 O -0.265273 14 H 0.099376 15 H 0.090107 16 H 0.099362 17 H 0.090105 18 H 0.138727 19 H 0.152715 20 H 0.152714 21 H 0.138721 22 H 0.173270 23 H 0.173270 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049440 2 C 0.049433 3 C 0.055286 4 C 0.002370 5 C 0.002353 6 C 0.055315 7 C -0.033648 8 C -0.033572 9 C 0.321113 10 C 0.321116 11 O -0.258672 12 O -0.265263 13 O -0.265273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8570 Y= 0.0002 Z= -1.9278 Tot= 6.1661 N-N= 4.686214753332D+02 E-N=-8.394465433739D+02 KE=-4.711698430780D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.325 0.000 116.030 -0.816 -0.003 72.228 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 -0.000000868 0.000007127 0.000004368 2 6 -0.000010689 -0.000027045 0.000004883 3 6 -0.000042610 -0.000013615 -0.000040976 4 6 0.000010120 0.000015132 0.000013972 5 6 0.000005708 -0.000010222 0.000007836 6 6 -0.000003948 0.000004215 -0.000017702 7 6 -0.000003116 0.000009095 0.000007929 8 6 0.000001240 -0.000002517 -0.000002513 9 6 0.000004732 -0.000010187 0.000008439 10 6 0.000020657 0.000002920 -0.000001883 11 8 0.000009799 0.000005143 0.000007573 12 8 -0.000015216 -0.000032251 -0.000001966 13 8 -0.000007935 0.000030488 -0.000006566 14 1 0.000005640 0.000007225 -0.000001801 15 1 0.000003498 0.000001339 -0.000001436 16 1 0.000024682 -0.000001178 0.000004636 17 1 0.000023771 -0.000000952 0.000024545 18 1 -0.000010587 0.000006355 -0.000010600 19 1 0.000000067 0.000001412 0.000002144 20 1 0.000002136 0.000001906 0.000002370 21 1 -0.000002715 0.000006523 -0.000000445 22 1 -0.000012883 -0.000007700 -0.000001335 23 1 -0.000001481 0.000006789 -0.000001473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042610 RMS 0.000012913 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 0.2589 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484366 0.761416 -0.527288 2 6 0 -2.484230 -0.761665 -0.527224 3 6 0 -1.372675 -1.353262 0.272284 4 6 0 -0.926964 -0.693715 1.427786 5 6 0 -0.927097 0.694010 1.427714 6 6 0 -1.372994 1.353329 0.272157 7 6 0 0.183270 0.710654 -1.025390 8 6 0 0.183222 -0.710638 -1.025356 9 6 0 1.383747 -1.139648 -0.254927 10 6 0 1.383768 1.139634 -0.254920 11 8 0 2.072015 -0.000028 0.205728 12 8 0 1.867830 2.219333 0.046251 13 8 0 1.867669 -2.219384 0.046338 14 1 0 -3.456038 1.130577 -0.095294 15 1 0 -2.438910 1.143567 -1.581902 16 1 0 -3.455871 -1.130978 -0.095222 17 1 0 -2.438931 -1.143858 -1.581865 18 1 0 -1.231767 -2.442968 0.179062 19 1 0 -0.442346 -1.256873 2.239792 20 1 0 -0.442599 1.257335 2.239668 21 1 0 -1.232286 2.443013 0.178633 22 1 0 -0.209103 1.342824 -1.827755 23 1 0 -0.209284 -1.342763 -1.827704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523082 0.000000 3 C 2.519333 1.491561 0.000000 4 C 2.892270 2.500352 1.403156 0.000000 5 C 2.500333 2.892306 2.392672 1.387725 0.000000 6 C 1.491516 2.519337 2.706591 2.392658 1.403153 7 C 2.714215 3.087305 2.892175 3.036930 2.692751 8 C 3.087238 2.714045 2.125476 2.692713 3.037004 9 C 4.318626 3.895930 2.814507 2.893055 3.396113 10 C 3.896113 4.318623 3.753726 3.395902 2.893084 11 O 4.677363 4.677252 3.701563 3.311873 3.312041 12 O 4.625590 5.306191 4.828603 4.266775 3.470831 13 O 5.306075 4.625251 3.361703 3.470741 4.266941 14 H 1.125631 2.170611 3.262663 3.470451 2.984239 15 H 1.122637 2.178144 3.287707 3.836640 3.397862 16 H 2.170636 1.125657 2.127011 2.984313 3.470535 17 H 2.178133 1.122671 2.149098 3.398040 3.836791 18 H 3.512267 2.212303 1.102726 2.170738 3.390072 19 H 3.987489 3.474320 2.178506 1.100616 2.168041 20 H 3.474305 3.987519 3.398655 2.168030 1.100610 21 H 2.212193 3.512202 3.800024 3.390084 2.170796 22 H 2.684413 3.361021 3.610117 3.906580 3.396256 23 H 3.360751 2.684083 2.400737 3.396255 3.906590 6 7 8 9 10 6 C 0.000000 7 C 2.125703 0.000000 8 C 2.892284 1.421292 0.000000 9 C 3.753981 2.336317 1.489588 0.000000 10 C 2.814820 1.489578 2.336320 2.279282 0.000000 11 O 3.701902 2.363912 2.363911 1.408776 1.408797 12 O 3.362133 2.502453 3.545558 3.407022 1.220971 13 O 4.828785 3.545550 2.502439 1.220971 3.407040 14 H 2.126902 3.779679 4.183216 5.348170 4.842446 15 H 2.148886 2.715317 3.259355 4.646142 4.046450 16 H 3.262687 4.183320 3.779527 4.842260 5.348204 17 H 3.287789 3.259573 2.715339 4.046437 4.646305 18 H 3.800064 3.660378 2.540429 2.954303 4.456950 19 H 3.398654 3.863156 3.369109 3.093862 3.911717 20 H 2.178520 3.369150 3.863282 3.912042 3.093936 21 H 1.102704 2.540578 3.660433 4.457249 2.954743 22 H 2.400913 1.094251 2.239301 3.342697 2.247740 23 H 3.610062 2.239270 1.094260 2.247806 3.342718 11 12 13 14 15 11 O 0.000000 12 O 2.234432 0.000000 13 O 2.234436 4.438718 0.000000 14 H 5.650509 5.435899 6.291594 0.000000 15 H 4.985165 4.728231 5.701511 1.801311 0.000000 16 H 5.650411 6.291772 5.435507 2.261555 2.901376 17 H 4.985225 5.701755 4.728066 2.901285 2.287425 18 H 4.108971 5.600196 3.110323 4.218160 4.173898 19 H 3.469740 4.715141 3.327738 4.498320 4.934949 20 H 3.470037 3.327852 4.715465 3.814306 4.313073 21 H 4.109451 3.110994 5.600462 2.596651 2.498797 22 H 3.337934 2.931522 4.529297 3.686334 2.252151 23 H 3.337980 4.529310 2.931592 4.433967 3.348654 16 17 18 19 20 16 H 0.000000 17 H 1.801233 0.000000 18 H 2.596765 2.499159 0.000000 19 H 3.814377 4.313257 2.505317 0.000000 20 H 4.498395 4.935097 4.308262 2.514208 0.000000 21 H 4.218144 4.173846 4.885981 4.308311 2.505455 22 H 4.434283 3.349057 4.405153 4.832987 4.075016 23 H 3.686010 2.251960 2.506597 4.075073 4.833059 21 22 23 21 H 0.000000 22 H 2.506575 0.000000 23 H 4.405000 2.685587 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2598587 0.8602252 0.6520551 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8210575045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.154856 -0.000001 -0.021652 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.523846540856E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.64D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.18D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.21D-04 Max=1.85D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.98D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.77D-06 Max=9.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.39D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.61D-08 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 12 RMS=2.17D-08 Max=2.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.66D-09 Max=2.77D-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 -0.000409450 0.000075333 0.000070068 2 6 -0.000419265 -0.000095159 0.000070288 3 6 0.007469977 0.002168979 -0.008328572 4 6 0.000803310 0.002700175 0.002122065 5 6 0.000799220 -0.002695019 0.002116850 6 6 0.007506927 -0.002177202 -0.008302584 7 6 -0.007535481 0.004724800 0.006894859 8 6 -0.007532549 -0.004719284 0.006887225 9 6 -0.000490816 -0.000078868 -0.000082764 10 6 -0.000475584 0.000071594 -0.000092994 11 8 -0.000604828 0.000005184 -0.001073997 12 8 0.000143627 -0.000299433 -0.000149185 13 8 0.000151330 0.000297402 -0.000153655 14 1 0.000126664 0.000059805 0.000181540 15 1 -0.000188273 -0.000034440 -0.000017471 16 1 0.000145717 -0.000053733 0.000187914 17 1 -0.000167932 0.000034858 0.000008493 18 1 0.000070868 0.000102199 -0.000023376 19 1 -0.000639420 -0.000101737 0.000221981 20 1 -0.000637381 0.000104913 0.000222276 21 1 0.000078907 -0.000089206 -0.000013287 22 1 0.000896593 -0.000595597 -0.000372817 23 1 0.000907840 0.000594436 -0.000372858 ------------------------------------------------------------------- Cartesian Forces: Max 0.008328572 RMS 0.002808418 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 = 0.000007712 at pt 45 Maximum DWI gradient std dev = 0.027924137 at pt 38 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 = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 0.25886 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485059 0.761496 -0.527195 2 6 0 -2.484924 -0.761748 -0.527112 3 6 0 -1.360255 -1.349540 0.258759 4 6 0 -0.925734 -0.689152 1.431038 5 6 0 -0.925866 0.689444 1.430968 6 6 0 -1.360541 1.349609 0.258638 7 6 0 0.171098 0.717698 -1.013521 8 6 0 0.171061 -0.717675 -1.013495 9 6 0 1.382843 -1.139633 -0.255182 10 6 0 1.382881 1.139614 -0.255194 11 8 0 2.071273 -0.000025 0.204419 12 8 0 1.868068 2.219063 0.046115 13 8 0 1.867916 -2.219114 0.046196 14 1 0 -3.453946 1.131891 -0.091571 15 1 0 -2.442691 1.142794 -1.582476 16 1 0 -3.453728 -1.132271 -0.091413 17 1 0 -2.442542 -1.143149 -1.582353 18 1 0 -1.230348 -2.442016 0.178619 19 1 0 -0.454363 -1.259748 2.245319 20 1 0 -0.454600 1.260217 2.245186 21 1 0 -1.230798 2.442086 0.178297 22 1 0 -0.193927 1.335681 -1.840593 23 1 0 -0.193984 -1.335641 -1.840581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523244 0.000000 3 C 2.517813 1.492640 0.000000 4 C 2.893190 2.504136 1.413916 0.000000 5 C 2.504132 2.893216 2.391699 1.378596 0.000000 6 C 1.492632 2.517830 2.699149 2.391678 1.413902 7 C 2.700667 3.078930 2.870055 3.026242 2.679488 8 C 3.078865 2.700513 2.088735 2.679462 3.026324 9 C 4.318443 3.895686 2.798711 2.894097 3.393930 10 C 3.895884 4.318453 3.739630 3.393739 2.894150 11 O 4.677107 4.676996 3.687754 3.310822 3.310986 12 O 4.626327 5.306823 4.816868 4.263925 3.473272 13 O 5.306713 4.625994 3.349989 3.473190 4.264097 14 H 1.125034 2.171305 3.265543 3.467909 2.984137 15 H 1.122854 2.177810 3.282307 3.839069 3.403987 16 H 2.171308 1.125034 2.133648 2.984118 3.467906 17 H 2.177807 1.122853 2.145609 3.404019 3.839116 18 H 3.512117 2.212537 1.103087 2.175747 3.386315 19 H 3.986977 3.472399 2.185205 1.100375 2.164447 20 H 3.472403 3.987003 3.402489 2.164450 1.100375 21 H 2.212526 3.512120 3.794689 3.386307 2.175758 22 H 2.702589 3.372404 3.602501 3.916511 3.414157 23 H 3.372239 2.702400 2.401585 3.414219 3.916587 6 7 8 9 10 6 C 0.000000 7 C 2.088928 0.000000 8 C 2.870156 1.435373 0.000000 9 C 3.739852 2.343733 1.490470 0.000000 10 C 2.799015 1.490466 2.343726 2.279248 0.000000 11 O 3.688062 2.368368 2.368362 1.408501 1.408512 12 O 3.350378 2.501326 3.553454 3.406914 1.221230 13 O 4.817038 3.553457 2.501316 1.221231 3.406927 14 H 2.133634 3.763309 4.172711 5.346131 4.839600 15 H 2.145581 2.708562 3.258341 4.648214 4.049282 16 H 3.265531 4.172773 3.763140 4.839348 5.346126 17 H 3.282350 3.258442 2.708423 4.049070 4.648250 18 H 3.794703 3.656370 2.521594 2.951805 4.454799 19 H 3.402471 3.862840 3.362271 3.105198 3.922367 20 H 2.185199 3.362291 3.862967 3.922667 3.105282 21 H 1.103084 2.521757 3.656456 4.455080 2.952230 22 H 2.401657 1.095077 2.243563 3.335702 2.244606 23 H 3.602519 2.243550 1.095085 2.244614 3.335692 11 12 13 14 15 11 O 0.000000 12 O 2.233988 0.000000 13 O 2.233998 4.438178 0.000000 14 H 5.647733 5.433667 6.290503 0.000000 15 H 4.987474 4.732157 5.704062 1.801542 0.000000 16 H 5.647577 6.290617 5.433236 2.264161 2.901962 17 H 4.987366 5.704187 4.731799 2.901926 2.285943 18 H 4.106664 5.598517 3.109093 4.217843 4.173978 19 H 3.482960 4.725707 3.339087 4.492048 4.937375 20 H 3.483242 3.339174 4.726032 3.804337 4.314776 21 H 4.107098 3.109691 5.598774 2.594577 2.501433 22 H 3.331263 2.931187 4.521917 3.705177 2.271733 23 H 3.331258 4.521903 2.931191 4.446921 3.356477 16 17 18 19 20 16 H 0.000000 17 H 1.801532 0.000000 18 H 2.594565 2.501498 0.000000 19 H 3.804307 4.314803 2.504228 0.000000 20 H 4.492044 4.937423 4.310338 2.519965 0.000000 21 H 4.217842 4.173982 4.884102 4.310337 2.504262 22 H 4.447102 3.356718 4.407083 4.847551 4.094782 23 H 3.704980 2.271508 2.524932 4.094891 4.847668 21 22 23 21 H 0.000000 22 H 2.524906 0.000000 23 H 4.407048 2.671322 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2617147 0.8622115 0.6530664 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0010859800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000059 0.000000 -0.000072 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.550999418072E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.62D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=6.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.22D-04 Max=1.67D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.42D-06 Max=1.07D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.42D-06 Max=1.46D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.94D-07 Max=3.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=6.52D-08 Max=9.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.65D-08 Max=2.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=2.45D-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 -0.000770499 0.000096972 0.000085575 2 6 -0.000772128 -0.000095189 0.000091366 3 6 0.015490626 0.004698911 -0.016345468 4 6 0.001433247 0.004611006 0.003672391 5 6 0.001434185 -0.004613221 0.003673459 6 6 0.015496450 -0.004697895 -0.016343398 7 6 -0.015156565 0.008512669 0.014277641 8 6 -0.015154672 -0.008513217 0.014277238 9 6 -0.001109157 -0.000090129 -0.000125984 10 6 -0.001106446 0.000089614 -0.000132276 11 8 -0.001237033 0.000000846 -0.002275914 12 8 0.000384948 -0.000522974 -0.000290157 13 8 0.000389716 0.000523146 -0.000292331 14 1 0.000250842 0.000134903 0.000404852 15 1 -0.000415763 -0.000084950 -0.000052788 16 1 0.000251011 -0.000134265 0.000405689 17 1 -0.000414580 0.000083898 -0.000052109 18 1 0.000160903 0.000181050 -0.000040358 19 1 -0.001303660 -0.000267207 0.000509648 20 1 -0.001303406 0.000266708 0.000509658 21 1 0.000162170 -0.000181361 -0.000039366 22 1 0.001643717 -0.000964711 -0.000959149 23 1 0.001646095 0.000965396 -0.000958219 ------------------------------------------------------------------- Cartesian Forces: Max 0.016345468 RMS 0.005607688 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 = 0.000006856 at pt 13 Maximum DWI gradient std dev = 0.015249395 at pt 24 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.51765 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485639 0.761560 -0.527123 2 6 0 -2.485506 -0.761810 -0.527036 3 6 0 -1.347492 -1.345645 0.245333 4 6 0 -0.924586 -0.685328 1.433947 5 6 0 -0.924717 0.685618 1.433878 6 6 0 -1.347775 1.345714 0.245214 7 6 0 0.158722 0.724441 -1.001587 8 6 0 0.158686 -0.724418 -1.001560 9 6 0 1.381875 -1.139654 -0.255235 10 6 0 1.381914 1.139635 -0.255251 11 8 0 2.070520 -0.000024 0.202981 12 8 0 1.868325 2.218758 0.045931 13 8 0 1.868175 -2.218809 0.046010 14 1 0 -3.451466 1.133293 -0.087436 15 1 0 -2.446820 1.141979 -1.583045 16 1 0 -3.451247 -1.133668 -0.087271 17 1 0 -2.446666 -1.142341 -1.582917 18 1 0 -1.228765 -2.440728 0.178094 19 1 0 -0.467023 -1.262787 2.250821 20 1 0 -0.467259 1.263251 2.250688 21 1 0 -1.229205 2.440798 0.177777 22 1 0 -0.179224 1.327965 -1.851906 23 1 0 -0.179269 -1.327926 -1.851893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523369 0.000000 3 C 2.516422 1.494154 0.000000 4 C 2.894160 2.507544 1.423963 0.000000 5 C 2.507543 2.894183 2.391110 1.370946 0.000000 6 C 1.494147 2.516438 2.691359 2.391089 1.423948 7 C 2.686846 3.070193 2.847586 3.015432 2.665865 8 C 3.070127 2.686694 2.051643 2.665839 3.015514 9 C 4.318125 3.895289 2.782525 2.894739 3.391915 10 C 3.895488 4.318136 3.725166 3.391729 2.894795 11 O 4.676713 4.676603 3.673594 3.309921 3.310084 12 O 4.626967 5.307346 4.804811 4.261532 3.475341 13 O 5.307238 4.626637 3.338062 3.475262 4.261704 14 H 1.124425 2.172036 3.268421 3.465127 2.983164 15 H 1.123031 2.177398 3.277158 3.841677 3.409822 16 H 2.172040 1.124424 2.140408 2.983141 3.465119 17 H 2.177397 1.123030 2.142899 3.409847 3.841720 18 H 3.511653 2.212549 1.103551 2.179707 3.382821 19 H 3.986196 3.470121 2.191819 1.100048 2.161749 20 H 3.470128 3.986219 3.406258 2.161752 1.100049 21 H 2.212545 3.511659 3.788892 3.382812 2.179715 22 H 2.719451 3.382510 3.593251 3.925014 3.429977 23 H 3.382353 2.719276 2.400712 3.430040 3.925092 6 7 8 9 10 6 C 0.000000 7 C 2.051835 0.000000 8 C 2.847687 1.448860 0.000000 9 C 3.725385 2.351169 1.491849 0.000000 10 C 2.782829 1.491845 2.351161 2.279290 0.000000 11 O 3.673899 2.372932 2.372925 1.408173 1.408183 12 O 3.338445 2.500603 3.561234 3.406797 1.221397 13 O 4.804981 3.561237 2.500592 1.221397 3.406810 14 H 2.140396 3.746504 4.161720 5.343747 4.836297 15 H 2.142881 2.702088 3.257334 4.650573 4.052437 16 H 3.268406 4.161781 3.746336 4.836044 5.343742 17 H 3.277201 3.257433 2.701943 4.052218 4.650606 18 H 3.788907 3.651721 2.502464 2.948900 4.452240 19 H 3.406239 3.862485 3.355493 3.116714 3.933268 20 H 2.191811 3.355512 3.862610 3.933561 3.116802 21 H 1.103546 2.502623 3.651804 4.452513 2.949319 22 H 2.400778 1.096125 2.247120 3.327992 2.240966 23 H 3.593274 2.247103 1.096131 2.240967 3.327975 11 12 13 14 15 11 O 0.000000 12 O 2.233504 0.000000 13 O 2.233515 4.437567 0.000000 14 H 5.644562 5.431040 6.289116 0.000000 15 H 4.990032 4.736401 5.706829 1.801732 0.000000 16 H 5.644405 6.289225 5.430612 2.266961 2.902548 17 H 4.989918 5.706950 4.736036 2.902516 2.284320 18 H 4.104015 5.596449 3.107690 4.217171 4.173854 19 H 3.496762 4.736723 3.350868 4.485035 4.939739 20 H 3.497040 3.350956 4.737045 3.793310 4.316351 21 H 4.104440 3.108275 5.596701 2.591978 2.504000 22 H 3.323773 2.930487 4.513705 3.722743 2.291040 23 H 3.323761 4.513684 2.930484 4.458496 3.363703 16 17 18 19 20 16 H 0.000000 17 H 1.801726 0.000000 18 H 2.591959 2.504047 0.000000 19 H 3.793275 4.316369 2.502797 0.000000 20 H 4.485026 4.939783 4.312192 2.526038 0.000000 21 H 4.217171 4.173864 4.881526 4.312189 2.502826 22 H 4.458667 3.363935 4.407435 4.860781 4.113202 23 H 3.722562 2.290824 2.541774 4.113309 4.860896 21 22 23 21 H 0.000000 22 H 2.541746 0.000000 23 H 4.407404 2.655891 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2636653 0.8642707 0.6540974 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1982842217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000037 0.000000 -0.000038 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.594743523264E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.17D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.16D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.79D-05 Max=4.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.71D-06 Max=9.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.22D-06 Max=1.55D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.34D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=4.20D-08 Max=5.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=9.42D-09 Max=1.58D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=2.13D-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 -0.000861401 0.000105691 0.000077940 2 6 -0.000863650 -0.000103699 0.000082121 3 6 0.022450913 0.006991240 -0.022926846 4 6 0.001861151 0.005474141 0.004521455 5 6 0.001862096 -0.005476546 0.004523187 6 6 0.022454258 -0.006990007 -0.022923090 7 6 -0.021657799 0.011253514 0.020501108 8 6 -0.021657092 -0.011254524 0.020504842 9 6 -0.001772434 -0.000105291 0.000137552 10 6 -0.001771587 0.000105333 0.000132627 11 8 -0.001751640 0.000000857 -0.003504924 12 8 0.000603179 -0.000798446 -0.000502300 13 8 0.000607854 0.000798565 -0.000503870 14 1 0.000410856 0.000215848 0.000637514 15 1 -0.000635624 -0.000123771 -0.000079732 16 1 0.000410719 -0.000215170 0.000638078 17 1 -0.000635464 0.000123198 -0.000079179 18 1 0.000245761 0.000267741 -0.000095288 19 1 -0.001911823 -0.000422306 0.000742832 20 1 -0.001911725 0.000421619 0.000742925 21 1 0.000246872 -0.000267711 -0.000094982 22 1 0.002137872 -0.001316724 -0.001266131 23 1 0.002138708 0.001316448 -0.001265838 ------------------------------------------------------------------- Cartesian Forces: Max 0.022926846 RMS 0.007939726 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 = 0.000009288 at pt 28 Maximum DWI gradient std dev = 0.008991667 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 0.77644 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486047 0.761608 -0.527089 2 6 0 -2.485915 -0.761857 -0.527000 3 6 0 -1.334356 -1.341512 0.232046 4 6 0 -0.923551 -0.682260 1.436400 5 6 0 -0.923682 0.682549 1.436332 6 6 0 -1.334637 1.341582 0.231929 7 6 0 0.146148 0.730723 -0.989517 8 6 0 0.146112 -0.730700 -0.989487 9 6 0 1.380765 -1.139695 -0.255050 10 6 0 1.380804 1.139676 -0.255069 11 8 0 2.069760 -0.000024 0.201385 12 8 0 1.868600 2.218399 0.045687 13 8 0 1.868452 -2.218450 0.045766 14 1 0 -3.448435 1.134871 -0.082756 15 1 0 -2.451356 1.141154 -1.583615 16 1 0 -3.448218 -1.135241 -0.082588 17 1 0 -2.451202 -1.141520 -1.583484 18 1 0 -1.226911 -2.439049 0.177207 19 1 0 -0.480312 -1.265983 2.256212 20 1 0 -0.480548 1.266443 2.256080 21 1 0 -1.227343 2.439119 0.176892 22 1 0 -0.165575 1.319764 -1.861348 23 1 0 -0.165617 -1.319729 -1.861333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523465 0.000000 3 C 2.515113 1.496075 0.000000 4 C 2.895071 2.510429 1.433123 0.000000 5 C 2.510430 2.895092 2.390770 1.364810 0.000000 6 C 1.496069 2.515128 2.683094 2.390749 1.433107 7 C 2.672685 3.060959 2.824582 3.004305 2.651717 8 C 3.060892 2.672533 2.014204 2.651689 3.004386 9 C 4.317544 3.894603 2.765840 2.894844 3.389959 10 C 3.894800 4.317556 3.710211 3.389774 2.894902 11 O 4.676123 4.676014 3.659034 3.309171 3.309334 12 O 4.627446 5.307701 4.792350 4.259579 3.477005 13 O 5.307595 4.627119 3.325913 3.476927 4.259751 14 H 1.123810 2.172873 3.271224 3.461913 2.981041 15 H 1.123168 2.176943 3.272300 3.844414 3.415288 16 H 2.172877 1.123808 2.147081 2.981016 3.461902 17 H 2.176943 1.123168 2.140909 3.415309 3.844455 18 H 3.510793 2.212233 1.104147 2.182636 3.379604 19 H 3.985080 3.467399 2.198259 1.099675 2.159991 20 H 3.467407 3.985101 3.409858 2.159993 1.099675 21 H 2.212231 3.510800 3.782548 3.379595 2.182645 22 H 2.734296 3.390812 3.582001 3.931637 3.443176 23 H 3.390658 2.734126 2.397636 3.443235 3.931714 6 7 8 9 10 6 C 0.000000 7 C 2.014399 0.000000 8 C 2.824682 1.461423 0.000000 9 C 3.710430 2.358428 1.493667 0.000000 10 C 2.766144 1.493664 2.358419 2.279370 0.000000 11 O 3.659338 2.377503 2.377496 1.407799 1.407809 12 O 3.326292 2.500334 3.568716 3.406643 1.221492 13 O 4.792522 3.568720 2.500320 1.221492 3.406657 14 H 2.147068 3.729153 4.150095 5.340834 4.832315 15 H 2.140895 2.696004 3.256328 4.653225 4.055920 16 H 3.271208 4.150158 3.728985 4.832063 5.340829 17 H 3.272344 3.256427 2.695858 4.055701 4.653258 18 H 3.782562 3.646093 2.482907 2.945359 4.449080 19 H 3.409838 3.861871 3.348657 3.128258 3.944297 20 H 2.198250 3.348678 3.861993 3.944586 3.128349 21 H 1.104142 2.483064 3.646173 4.449350 2.945773 22 H 2.397705 1.097374 2.249821 3.319683 2.236930 23 H 3.582028 2.249802 1.097380 2.236929 3.319664 11 12 13 14 15 11 O 0.000000 12 O 2.232959 0.000000 13 O 2.232970 4.436849 0.000000 14 H 5.640851 5.427835 6.287334 0.000000 15 H 4.992895 4.741002 5.709866 1.801884 0.000000 16 H 5.640694 6.287440 5.427411 2.270113 2.903239 17 H 4.992782 5.709986 4.740638 2.903207 2.282674 18 H 4.100910 5.593863 3.105996 4.216119 4.173442 19 H 3.511101 4.748129 3.363028 4.477123 4.942024 20 H 3.511378 3.363117 4.748449 3.780982 4.317759 21 H 4.101330 3.106573 5.594112 2.588770 2.506453 22 H 3.315635 2.929538 4.504810 3.738281 2.309509 23 H 3.315620 4.504787 2.929533 4.468254 3.370115 16 17 18 19 20 16 H 0.000000 17 H 1.801879 0.000000 18 H 2.588747 2.506493 0.000000 19 H 3.780944 4.317773 2.501150 0.000000 20 H 4.477111 4.942066 4.313866 2.532426 0.000000 21 H 4.216120 4.173455 4.878169 4.313863 2.501180 22 H 4.468421 3.370344 4.405771 4.872315 4.129802 23 H 3.738106 2.309298 2.556339 4.129903 4.872428 21 22 23 21 H 0.000000 22 H 2.556311 0.000000 23 H 4.405742 2.639493 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2657977 0.8664483 0.6551715 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4216671833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000012 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.651571001998E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.59D-05 Max=3.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.97D-06 Max=8.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.04D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.92D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=3.06D-08 Max=2.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.49D-09 Max=6.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000642626 0.000094241 0.000019967 2 6 -0.000645175 -0.000092155 0.000023388 3 6 0.028120446 0.009006653 -0.027738631 4 6 0.002040689 0.005394152 0.004586692 5 6 0.002041298 -0.005396585 0.004588948 6 6 0.028122756 -0.009004693 -0.027732917 7 6 -0.026751173 0.012734692 0.025411189 8 6 -0.026751742 -0.012736580 0.025417302 9 6 -0.002532240 -0.000123064 0.000670399 10 6 -0.002532496 0.000123285 0.000666204 11 8 -0.002152899 0.000000953 -0.004730768 12 8 0.000793185 -0.001098644 -0.000782256 13 8 0.000797988 0.001098661 -0.000783467 14 1 0.000600239 0.000293354 0.000879096 15 1 -0.000845747 -0.000146627 -0.000096464 16 1 0.000600128 -0.000292610 0.000879657 17 1 -0.000845945 0.000146192 -0.000096023 18 1 0.000358537 0.000374502 -0.000193380 19 1 -0.002424840 -0.000550508 0.000892513 20 1 -0.002424827 0.000549696 0.000892683 21 1 0.000359630 -0.000374432 -0.000193268 22 1 0.002357250 -0.001611453 -0.001290732 23 1 0.002357564 0.001610969 -0.001290133 ------------------------------------------------------------------- Cartesian Forces: Max 0.028122756 RMS 0.009723083 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 = 0.000007981 at pt 67 Maximum DWI gradient std dev = 0.005998503 at pt 24 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.03523 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486239 0.761642 -0.527096 2 6 0 -2.486108 -0.761890 -0.527006 3 6 0 -1.320882 -1.337141 0.218924 4 6 0 -0.922638 -0.679860 1.438369 5 6 0 -0.922769 0.680148 1.438302 6 6 0 -1.321162 1.337213 0.218810 7 6 0 0.133429 0.736503 -0.977302 8 6 0 0.133393 -0.736481 -0.977269 9 6 0 1.379463 -1.139744 -0.254609 10 6 0 1.379502 1.139725 -0.254629 11 8 0 2.068992 -0.000024 0.199619 12 8 0 1.868890 2.217987 0.045375 13 8 0 1.868744 -2.218038 0.045454 14 1 0 -3.444790 1.136608 -0.077476 15 1 0 -2.456310 1.140371 -1.584165 16 1 0 -3.444573 -1.136975 -0.077304 17 1 0 -2.456157 -1.140738 -1.584032 18 1 0 -1.224656 -2.436972 0.175844 19 1 0 -0.494122 -1.269301 2.261373 20 1 0 -0.494357 1.269755 2.261242 21 1 0 -1.225083 2.437042 0.175529 22 1 0 -0.153309 1.311248 -1.868781 23 1 0 -0.153350 -1.311215 -1.868762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523531 0.000000 3 C 2.513860 1.498358 0.000000 4 C 2.895829 2.512740 1.441409 0.000000 5 C 2.512741 2.895848 2.390572 1.360009 0.000000 6 C 1.498352 2.513875 2.674354 2.390550 1.441392 7 C 2.658191 3.051216 2.801067 2.992796 2.637020 8 C 3.051147 2.658038 1.976509 2.636990 2.992875 9 C 4.316615 3.893534 2.748647 2.894362 3.387953 10 C 3.893730 4.316626 3.694752 3.387769 2.894421 11 O 4.675294 4.675185 3.644105 3.308554 3.308716 12 O 4.627722 5.307852 4.779509 4.258002 3.478297 13 O 5.307747 4.627398 3.313576 3.478220 4.258175 14 H 1.123200 2.173808 3.273878 3.458120 2.977672 15 H 1.123267 2.176481 3.267781 3.847220 3.420360 16 H 2.173813 1.123198 2.153574 2.977645 3.458106 17 H 2.176481 1.123267 2.139644 3.420379 3.847260 18 H 3.509536 2.211596 1.104872 2.184634 3.376592 19 H 3.983568 3.464178 2.204480 1.099274 2.159059 20 H 3.464188 3.983588 3.413226 2.159061 1.099274 21 H 2.211597 3.509544 3.775648 3.376584 2.184643 22 H 2.746770 3.397088 3.568711 3.936193 3.453571 23 H 3.396935 2.746603 2.392119 3.453625 3.936268 6 7 8 9 10 6 C 0.000000 7 C 1.976708 0.000000 8 C 2.801168 1.472984 0.000000 9 C 3.694972 2.365414 1.495843 0.000000 10 C 2.748951 1.495841 2.365406 2.279469 0.000000 11 O 3.644409 2.382019 2.382011 1.407386 1.407397 12 O 3.313952 2.500498 3.575841 3.406448 1.221537 13 O 4.779682 3.575844 2.500483 1.221537 3.406462 14 H 2.153560 3.711257 4.137812 5.337281 4.827544 15 H 2.139632 2.690379 3.255374 4.656156 4.059694 16 H 3.273860 4.137875 3.711088 4.827293 5.337274 17 H 3.267827 3.255474 2.690234 4.059476 4.656190 18 H 3.775662 3.639379 2.462851 2.941007 4.445189 19 H 3.413205 3.860840 3.341627 3.139628 3.955267 20 H 2.204470 3.341653 3.860960 3.955552 3.139723 21 H 1.104866 2.463008 3.639458 4.445456 2.941416 22 H 2.392194 1.098765 2.251707 3.310937 2.232581 23 H 3.568740 2.251686 1.098772 2.232579 3.310916 11 12 13 14 15 11 O 0.000000 12 O 2.232354 0.000000 13 O 2.232365 4.436025 0.000000 14 H 5.636533 5.423990 6.285094 0.000000 15 H 4.996072 4.745947 5.713201 1.802005 0.000000 16 H 5.636376 6.285198 5.423569 2.273583 2.904066 17 H 4.995960 5.713322 4.745585 2.904034 2.281109 18 H 4.097243 5.590679 3.103878 4.214693 4.172767 19 H 3.525825 4.759795 3.375431 4.468227 4.944175 20 H 3.526101 3.375522 4.760112 3.767278 4.318930 21 H 4.097658 3.104448 5.590926 2.585002 2.508744 22 H 3.307013 2.928389 4.495426 3.751415 2.326803 23 H 3.306996 4.495403 2.928381 4.475949 3.375632 16 17 18 19 20 16 H 0.000000 17 H 1.802001 0.000000 18 H 2.584977 2.508780 0.000000 19 H 3.767238 4.318941 2.499313 0.000000 20 H 4.468212 4.944216 4.315327 2.539056 0.000000 21 H 4.214695 4.172782 4.874014 4.315325 2.499344 22 H 4.476114 3.375859 4.401979 4.881962 4.144288 23 H 3.751243 2.326597 2.568159 4.144381 4.882072 21 22 23 21 H 0.000000 22 H 2.568134 0.000000 23 H 4.401950 2.622462 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2681443 0.8687628 0.6562985 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6749231210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000014 0.000000 0.000036 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.718238362051E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.05D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.33D-06 Max=6.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.86D-07 Max=1.32D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.63D-07 Max=1.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.51D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176479 0.000070265 -0.000071026 2 6 -0.000179179 -0.000068031 -0.000068114 3 6 0.032669323 0.010758645 -0.031147515 4 6 0.002034373 0.004815828 0.004094119 5 6 0.002034597 -0.004818386 0.004096862 6 6 0.032671112 -0.010755936 -0.031140253 7 6 -0.030638167 0.013285695 0.029271188 8 6 -0.030639627 -0.013288312 0.029279133 9 6 -0.003380188 -0.000134336 0.001374277 10 6 -0.003381238 0.000134673 0.001370544 11 8 -0.002469152 0.000001041 -0.005919487 12 8 0.000947986 -0.001402312 -0.001109917 13 8 0.000953018 0.001402201 -0.001110861 14 1 0.000807216 0.000362124 0.001120360 15 1 -0.001040283 -0.000152623 -0.000102717 16 1 0.000807160 -0.000361323 0.001120954 17 1 -0.001040694 0.000152249 -0.000102341 18 1 0.000496657 0.000490065 -0.000323342 19 1 -0.002841662 -0.000650514 0.000965490 20 1 -0.002841716 0.000649590 0.000965740 21 1 0.000497739 -0.000489948 -0.000323286 22 1 0.002354603 -0.001834581 -0.001120323 23 1 0.002354601 0.001833926 -0.001119486 ------------------------------------------------------------------- Cartesian Forces: Max 0.032671112 RMS 0.011073961 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 = 0.000006151 at pt 45 Maximum DWI gradient std dev = 0.004342619 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.29402 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486189 0.761661 -0.527142 2 6 0 -2.486059 -0.761908 -0.527051 3 6 0 -1.307128 -1.332556 0.205981 4 6 0 -0.921848 -0.678004 1.439862 5 6 0 -0.921978 0.678291 1.439797 6 6 0 -1.307408 1.332629 0.205870 7 6 0 0.120626 0.741797 -0.964949 8 6 0 0.120589 -0.741776 -0.964913 9 6 0 1.377943 -1.139795 -0.253909 10 6 0 1.377981 1.139776 -0.253931 11 8 0 2.068215 -0.000023 0.197683 12 8 0 1.869192 2.217525 0.044992 13 8 0 1.869047 -2.217576 0.045071 14 1 0 -3.440510 1.138473 -0.071596 15 1 0 -2.461648 1.139672 -1.584672 16 1 0 -3.440293 -1.138836 -0.071422 17 1 0 -2.461498 -1.140041 -1.584537 18 1 0 -1.221936 -2.434521 0.173962 19 1 0 -0.508328 -1.272693 2.266199 20 1 0 -0.508564 1.273143 2.266070 21 1 0 -1.222358 2.434592 0.173647 22 1 0 -0.142617 1.302583 -1.874222 23 1 0 -0.142659 -1.302554 -1.874198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523569 0.000000 3 C 2.512648 1.500951 0.000000 4 C 2.896361 2.514467 1.448910 0.000000 5 C 2.514469 2.896379 2.390428 1.356296 0.000000 6 C 1.500945 2.512663 2.665185 2.390405 1.448892 7 C 2.643397 3.041001 2.777138 2.980890 2.621805 8 C 3.040930 2.643244 1.938656 2.621771 2.980967 9 C 4.315287 3.892032 2.730982 2.893293 3.385811 10 C 3.892226 4.315299 3.678825 3.385627 2.893353 11 O 4.674198 4.674090 3.628864 3.308042 3.308204 12 O 4.627766 5.307774 4.766340 4.256719 3.479274 13 O 5.307670 4.627444 3.301097 3.479198 4.256892 14 H 1.122604 2.174826 3.276333 3.453659 2.973059 15 H 1.123327 2.176043 3.263628 3.850031 3.425035 16 H 2.174830 1.122602 2.159832 2.973031 3.453642 17 H 2.176043 1.123327 2.139062 3.425053 3.850071 18 H 3.507915 2.210670 1.105717 2.185842 3.373709 19 H 3.981618 3.460429 2.210466 1.098857 2.158793 20 H 3.460440 3.981638 3.416334 2.158796 1.098857 21 H 2.210672 3.507925 3.768241 3.373702 2.185853 22 H 2.756727 3.401281 3.553489 3.938664 3.461194 23 H 3.401128 2.756561 2.384121 3.461241 3.938737 6 7 8 9 10 6 C 0.000000 7 C 1.938861 0.000000 8 C 2.777240 1.483573 0.000000 9 C 3.679046 2.372090 1.498294 0.000000 10 C 2.731286 1.498292 2.372082 2.279571 0.000000 11 O 3.629168 2.386444 2.386436 1.406944 1.406954 12 O 3.301471 2.501048 3.582595 3.406210 1.221551 13 O 4.766516 3.582598 2.501032 1.221551 3.406224 14 H 2.159817 3.692847 4.124898 5.333032 4.821940 15 H 2.139052 2.685237 3.254520 4.659330 4.063696 16 H 3.276313 4.124962 3.692677 4.821690 5.333024 17 H 3.263675 3.254622 2.685093 4.063481 4.659365 18 H 3.768255 3.631610 2.442293 2.935773 4.440525 19 H 3.416312 3.859284 3.334290 3.150654 3.966009 20 H 2.210455 3.334320 3.859402 3.966292 3.150752 21 H 1.105711 2.442451 3.631686 4.440789 2.936177 22 H 2.384202 1.100252 2.252893 3.301927 2.228019 23 H 3.553521 2.252869 1.100259 2.228016 3.301907 11 12 13 14 15 11 O 0.000000 12 O 2.231691 0.000000 13 O 2.231704 4.435102 0.000000 14 H 5.631584 5.419491 6.282362 0.000000 15 H 4.999535 4.751184 5.716826 1.802102 0.000000 16 H 5.631427 6.282463 5.419072 2.277309 2.905042 17 H 4.999425 5.716948 4.750824 2.905010 2.279713 18 H 4.092974 5.586881 3.101267 4.212916 4.171875 19 H 3.540766 4.771581 3.387938 4.458330 4.946127 20 H 3.541040 3.388032 4.771896 3.752216 4.319787 21 H 4.093385 3.101830 5.587127 2.580750 2.510846 22 H 3.298083 2.927094 4.485755 3.761979 2.342708 23 H 3.298066 4.485732 2.927084 4.481497 3.380237 16 17 18 19 20 16 H 0.000000 17 H 1.802098 0.000000 18 H 2.580721 2.510879 0.000000 19 H 3.752174 4.319796 2.497305 0.000000 20 H 4.458312 4.946168 4.316548 2.545836 0.000000 21 H 4.212919 4.171892 4.869114 4.316547 2.497338 22 H 4.481660 3.380464 4.396127 4.889670 4.156537 23 H 3.761808 2.342505 2.577043 4.156620 4.889777 21 22 23 21 H 0.000000 22 H 2.577024 0.000000 23 H 4.396098 2.605137 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2707127 0.8712193 0.6574815 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9590630169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000039 0.000000 0.000070 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.792378641931E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.99D-04 Max=4.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=9.16D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.23D-05 Max=3.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.83D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.65D-07 Max=1.16D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.41D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.18D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.76D-09 Max=3.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000457869 0.000040809 -0.000173391 2 6 0.000455075 -0.000038377 -0.000170866 3 6 0.036322971 0.012259087 -0.033579862 4 6 0.001915259 0.004087230 0.003291317 5 6 0.001915123 -0.004089972 0.003294465 6 6 0.036324812 -0.012255792 -0.033571620 7 6 -0.033594246 0.013295768 0.032358178 8 6 -0.033596069 -0.013298893 0.032367371 9 6 -0.004280147 -0.000134316 0.002162263 10 6 -0.004281835 0.000134734 0.002158860 11 8 -0.002731160 0.000001125 -0.007047938 12 8 0.001063080 -0.001694727 -0.001465295 13 8 0.001068393 0.001694482 -0.001466026 14 1 0.001020552 0.000419430 0.001352482 15 1 -0.001214662 -0.000143736 -0.000099083 16 1 0.001020555 -0.000418576 0.001353119 17 1 -0.001215214 0.000143393 -0.000098743 18 1 0.000648605 0.000603064 -0.000468493 19 1 -0.003175578 -0.000726182 0.000977686 20 1 -0.003175693 0.000725152 0.000978016 21 1 0.000649676 -0.000602904 -0.000468429 22 1 0.002201420 -0.001990414 -0.000842506 23 1 0.002201216 0.001989615 -0.000841505 ------------------------------------------------------------------- Cartesian Forces: Max 0.036324812 RMS 0.012117356 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 = 0.000004513 at pt 45 Maximum DWI gradient std dev = 0.003249951 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.55282 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485887 0.761668 -0.527223 2 6 0 -2.485758 -0.761914 -0.527132 3 6 0 -1.293155 -1.327791 0.193218 4 6 0 -0.921173 -0.676572 1.440914 5 6 0 -0.921303 0.676857 1.440850 6 6 0 -1.293434 1.327865 0.193110 7 6 0 0.107792 0.746653 -0.952474 8 6 0 0.107754 -0.746634 -0.952434 9 6 0 1.376198 -1.139842 -0.252963 10 6 0 1.376235 1.139824 -0.252985 11 8 0 2.067427 -0.000023 0.195584 12 8 0 1.869497 2.217018 0.044536 13 8 0 1.869354 -2.217069 0.044614 14 1 0 -3.435607 1.140431 -0.065149 15 1 0 -2.467322 1.139089 -1.585111 16 1 0 -3.435390 -1.140790 -0.064972 17 1 0 -2.467174 -1.139460 -1.584974 18 1 0 -1.218737 -2.431746 0.171575 19 1 0 -0.522824 -1.276125 2.270617 20 1 0 -0.523061 1.276570 2.270489 21 1 0 -1.219154 2.431818 0.171260 22 1 0 -0.133550 1.293906 -1.877808 23 1 0 -0.133592 -1.293881 -1.877780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523583 0.000000 3 C 2.511470 1.503802 0.000000 4 C 2.896623 2.515633 1.455748 0.000000 5 C 2.515636 2.896642 2.390287 1.353429 0.000000 6 C 1.503795 2.511485 2.655655 2.390263 1.455729 7 C 2.628351 3.030378 2.752922 2.968609 2.606129 8 C 3.030305 2.628197 1.900739 2.606092 2.968686 9 C 4.313543 3.890077 2.712904 2.891669 3.383476 10 C 3.890269 4.313555 3.662494 3.383293 2.891729 11 O 4.672824 4.672717 3.613376 3.307611 3.307773 12 O 4.627561 5.307456 4.752909 4.255651 3.479993 13 O 5.307353 4.627242 3.288520 3.479917 4.255825 14 H 1.122026 2.175904 3.278562 3.448493 2.967264 15 H 1.123351 2.175655 3.259850 3.852795 3.429325 16 H 2.175909 1.122024 2.165825 2.967234 3.448474 17 H 2.175655 1.123351 2.139102 3.429342 3.852835 18 H 3.505978 2.209496 1.106673 2.186413 3.370896 19 H 3.979211 3.456142 2.216227 1.098432 2.159036 20 H 3.456154 3.979231 3.419180 2.159039 1.098432 21 H 2.209500 3.505989 3.760401 3.370890 2.186426 22 H 2.764208 3.403470 3.536542 3.939168 3.466236 23 H 3.403318 2.764041 2.373766 3.466277 3.939238 6 7 8 9 10 6 C 0.000000 7 C 1.900948 0.000000 8 C 2.753025 1.493286 0.000000 9 C 3.662717 2.378452 1.500941 0.000000 10 C 2.713208 1.500939 2.378444 2.279666 0.000000 11 O 3.613679 2.390759 2.390751 1.406477 1.406488 12 O 3.288891 2.501921 3.589000 3.405930 1.221545 13 O 4.753087 3.589002 2.501903 1.221545 3.405945 14 H 2.165810 3.673973 4.111410 5.328075 4.815507 15 H 2.139093 2.680568 3.253805 4.662702 4.067861 16 H 3.278541 4.111476 3.673801 4.815258 5.328065 17 H 3.259899 3.253910 2.680425 4.067649 4.662738 18 H 3.760414 3.622897 2.421276 2.929664 4.435115 19 H 3.419157 3.857152 3.326567 3.161219 3.976405 20 H 2.216215 3.326602 3.857268 3.976687 3.161321 21 H 1.106665 2.421434 3.622972 4.435377 2.930065 22 H 2.373855 1.101805 2.253519 3.292809 2.223341 23 H 3.536576 2.253494 1.101813 2.223337 3.292788 11 12 13 14 15 11 O 0.000000 12 O 2.230977 0.000000 13 O 2.230990 4.434087 0.000000 14 H 5.626010 5.414351 6.279129 0.000000 15 H 5.003238 4.756646 5.720713 1.802183 0.000000 16 H 5.625853 6.279227 5.413935 2.281221 2.906170 17 H 5.003130 5.720836 4.756288 2.906137 2.278550 18 H 4.088120 5.582503 3.098146 4.210819 4.170824 19 H 3.555784 4.783375 3.400438 4.447454 4.947824 20 H 3.556058 3.400536 4.783689 3.735862 4.320267 21 H 4.088527 3.098704 5.582747 2.576089 2.512749 22 H 3.288998 2.925703 4.475967 3.769995 2.357145 23 H 3.288980 4.475944 2.925691 4.484953 3.383976 16 17 18 19 20 16 H 0.000000 17 H 1.802179 0.000000 18 H 2.576058 2.512780 0.000000 19 H 3.735817 4.320273 2.495142 0.000000 20 H 4.447433 4.947866 4.317524 2.552695 0.000000 21 H 4.210823 4.170844 4.863564 4.317524 2.495176 22 H 4.485116 3.384203 4.388404 4.895510 4.166580 23 H 3.769824 2.356944 2.583047 4.166654 4.895614 21 22 23 21 H 0.000000 22 H 2.583033 0.000000 23 H 4.388375 2.587787 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2734924 0.8738134 0.6587194 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2731517019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000061 0.000000 0.000099 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.872309016235E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=4.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=7.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.10D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.59D-06 Max=4.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.69D-07 Max=9.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-07 Max=1.23D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=1.97D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=4.07D-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 0.001192910 0.000010083 -0.000272866 2 6 0.001190014 -0.000007421 -0.000270641 3 6 0.039225161 0.013506003 -0.035306275 4 6 0.001732636 0.003384487 0.002351028 5 6 0.001732207 -0.003387445 0.002354477 6 6 0.039227871 -0.013502474 -0.035297835 7 6 -0.035802320 0.013025534 0.034834533 8 6 -0.035803741 -0.013028822 0.034844195 9 6 -0.005191355 -0.000124104 0.002973629 10 6 -0.005193617 0.000124597 0.002970492 11 8 -0.002963778 0.000001211 -0.008103112 12 8 0.001137121 -0.001967866 -0.001832666 13 8 0.001142733 0.001967489 -0.001833218 14 1 0.001232159 0.000464681 0.001569332 15 1 -0.001366505 -0.000123143 -0.000086564 16 1 0.001232208 -0.000463771 0.001569999 17 1 -0.001367153 0.000122818 -0.000086242 18 1 0.000803083 0.000705954 -0.000614888 19 1 -0.003441265 -0.000782437 0.000944747 20 1 -0.003441436 0.000781312 0.000945148 21 1 0.000804148 -0.000705766 -0.000614795 22 1 0.001959620 -0.002091063 -0.000519786 23 1 0.001959298 0.002090145 -0.000518691 ------------------------------------------------------------------- Cartesian Forces: Max 0.039227871 RMS 0.012926953 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 = 0.000003653 at pt 29 Maximum DWI gradient std dev = 0.002482345 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.81162 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485333 0.761664 -0.527334 2 6 0 -2.485205 -0.761909 -0.527241 3 6 0 -1.279021 -1.322884 0.180630 4 6 0 -0.920606 -0.675458 1.441568 5 6 0 -0.920736 0.675743 1.441505 6 6 0 -1.279299 1.322959 0.180524 7 6 0 0.094974 0.751131 -0.939893 8 6 0 0.094936 -0.751113 -0.939850 9 6 0 1.374229 -1.139883 -0.251783 10 6 0 1.374266 1.139865 -0.251807 11 8 0 2.066621 -0.000023 0.193329 12 8 0 1.869801 2.216468 0.044007 13 8 0 1.869659 -2.216519 0.044085 14 1 0 -3.430099 1.142452 -0.058175 15 1 0 -2.473282 1.138643 -1.585463 16 1 0 -3.429881 -1.142806 -0.057995 17 1 0 -2.473138 -1.139015 -1.585325 18 1 0 -1.215075 -2.428700 0.168720 19 1 0 -0.537547 -1.279574 2.274587 20 1 0 -0.537784 1.280014 2.274461 21 1 0 -1.215487 2.428773 0.168406 22 1 0 -0.126045 1.285302 -1.879745 23 1 0 -0.126088 -1.285280 -1.879712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523574 0.000000 3 C 2.510327 1.506869 0.000000 4 C 2.896596 2.516278 1.462049 0.000000 5 C 2.516281 2.896613 2.390122 1.351202 0.000000 6 C 1.506862 2.510342 2.645843 2.390097 1.462029 7 C 2.613101 3.019420 2.728547 2.955996 2.590059 8 C 3.019346 2.612946 1.862835 2.590019 2.956072 9 C 4.311383 3.887669 2.694477 2.889532 3.380915 10 C 3.887860 4.311395 3.645828 3.380732 2.889593 11 O 4.671167 4.671061 3.597700 3.307240 3.307402 12 O 4.627102 5.306895 4.739278 4.254736 3.480507 13 O 5.306793 4.626786 3.275884 3.480431 4.254911 14 H 1.121468 2.177025 3.280555 3.442613 2.960365 15 H 1.123341 2.175333 3.256448 3.855475 3.433251 16 H 2.177030 1.121466 2.171536 2.960333 3.442591 17 H 2.175333 1.123342 2.139701 3.433267 3.855516 18 H 3.503780 2.208118 1.107728 2.186484 3.368113 19 H 3.976341 3.451317 2.221783 1.098003 2.159659 20 H 3.451331 3.976360 3.421790 2.159661 1.098004 21 H 2.208124 3.503792 3.752215 3.368107 2.186498 22 H 2.769378 3.403819 3.518115 3.937897 3.468977 23 H 3.403666 2.769210 2.361287 3.469012 3.937964 6 7 8 9 10 6 C 0.000000 7 C 1.863048 0.000000 8 C 2.728651 1.502244 0.000000 9 C 3.646052 2.384518 1.503718 0.000000 10 C 2.694780 1.503717 2.384510 2.279748 0.000000 11 O 3.598003 2.394956 2.394947 1.405992 1.406003 12 O 3.276252 2.503055 3.595088 3.405609 1.221530 13 O 4.739458 3.595090 2.503035 1.221530 3.405625 14 H 2.171520 3.654681 4.097415 5.322415 4.808266 15 H 2.139692 2.676353 3.253266 4.666233 4.072133 16 H 3.280532 4.097480 3.654508 4.808018 5.322404 17 H 3.256500 3.253372 2.676212 4.071924 4.666270 18 H 3.752228 3.613389 2.399865 2.922733 4.429016 19 H 3.421765 3.854443 3.318420 3.171269 3.986399 20 H 2.221770 3.318460 3.854557 3.986679 3.171373 21 H 1.107720 2.400024 3.613463 4.429277 2.923129 22 H 2.361382 1.103408 2.253713 3.283688 2.218618 23 H 3.518150 2.253686 1.103416 2.218614 3.283667 11 12 13 14 15 11 O 0.000000 12 O 2.230216 0.000000 13 O 2.230230 4.432987 0.000000 14 H 5.619824 5.408594 6.275394 0.000000 15 H 5.007133 4.762274 5.724830 1.802254 0.000000 16 H 5.619667 6.275489 5.408180 2.285258 2.907447 17 H 5.007027 5.724954 4.761920 2.907413 2.277657 18 H 4.082721 5.577598 3.094534 4.208437 4.169674 19 H 3.570795 4.795114 3.412865 4.435634 4.949226 20 H 3.571069 3.412966 4.795426 3.718279 4.320319 21 H 4.083124 3.095085 5.577842 2.571082 2.514466 22 H 3.279859 2.924259 4.466174 3.775619 2.370155 23 H 3.279841 4.466152 2.924245 4.486464 3.386931 16 17 18 19 20 16 H 0.000000 17 H 1.802251 0.000000 18 H 2.571049 2.514495 0.000000 19 H 3.718232 4.320324 2.492832 0.000000 20 H 4.435610 4.949268 4.318268 2.559588 0.000000 21 H 4.208441 4.169696 4.857473 4.318268 2.492869 22 H 4.486627 3.387158 4.379042 4.899633 4.174565 23 H 3.775447 2.369957 2.586383 4.174630 4.899734 21 22 23 21 H 0.000000 22 H 2.586375 0.000000 23 H 4.379015 2.570583 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2764628 0.8765365 0.6600087 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6152522232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000081 0.000000 0.000124 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.956665068374E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.43D-06 Max=3.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=8.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.15D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.85D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=3.92D-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 0.001977005 -0.000019924 -0.000361390 2 6 0.001973937 0.000022831 -0.000359398 3 6 0.041404364 0.014473234 -0.036427438 4 6 0.001512264 0.002769593 0.001376905 5 6 0.001511631 -0.002772789 0.001380512 6 6 0.041409104 -0.014470011 -0.036419887 7 6 -0.037316158 0.012600345 0.036735893 8 6 -0.037316141 -0.012603303 0.036744987 9 6 -0.006076603 -0.000107276 0.003768765 10 6 -0.006079432 0.000107851 0.003765902 11 8 -0.003182964 0.000001315 -0.009076951 12 8 0.001171540 -0.002216809 -0.002199937 13 8 0.001177461 0.002216312 -0.002200333 14 1 0.001436121 0.000498224 0.001766878 15 1 -0.001494714 -0.000093947 -0.000066233 16 1 0.001436192 -0.000497253 0.001767557 17 1 -0.001495423 0.000093631 -0.000065917 18 1 0.000951164 0.000793407 -0.000752790 19 1 -0.003650150 -0.000823360 0.000879238 20 1 -0.003650376 0.000822152 0.000879695 21 1 0.000952235 -0.000793222 -0.000752666 22 1 0.001674657 -0.002148564 -0.000192254 23 1 0.001674284 0.002147561 -0.000191135 ------------------------------------------------------------------- Cartesian Forces: Max 0.041409104 RMS 0.013522116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003711 at pt 19 Maximum DWI gradient std dev = 0.001957974 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.07043 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484530 0.761651 -0.527468 2 6 0 -2.484404 -0.761895 -0.527374 3 6 0 -1.264774 -1.317874 0.168210 4 6 0 -0.920138 -0.674584 1.441870 5 6 0 -0.920269 0.674868 1.441809 6 6 0 -1.265050 1.317950 0.168107 7 6 0 0.082213 0.755290 -0.927220 8 6 0 0.082175 -0.755273 -0.927174 9 6 0 1.372040 -1.139917 -0.250383 10 6 0 1.372076 1.139899 -0.250408 11 8 0 2.065789 -0.000022 0.190918 12 8 0 1.870098 2.215878 0.043405 13 8 0 1.869958 -2.215929 0.043483 14 1 0 -3.423995 1.144514 -0.050695 15 1 0 -2.479500 1.138343 -1.585711 16 1 0 -3.423777 -1.144865 -0.050512 17 1 0 -2.479359 -1.138716 -1.585572 18 1 0 -1.210973 -2.425437 0.165442 19 1 0 -0.552490 -1.283038 2.278103 20 1 0 -0.552728 1.283474 2.277978 21 1 0 -1.211381 2.425510 0.165128 22 1 0 -0.119966 1.276800 -1.880259 23 1 0 -0.120011 -1.276782 -1.880222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523546 0.000000 3 C 2.509222 1.510115 0.000000 4 C 2.896271 2.516441 1.467926 0.000000 5 C 2.516445 2.896288 2.389929 1.349452 0.000000 6 C 1.510108 2.509237 2.635824 2.389902 1.467905 7 C 2.597694 3.008197 2.704136 2.943100 2.573662 8 C 3.008123 2.597540 1.825009 2.573619 2.943175 9 C 4.308813 3.884815 2.675757 2.886925 3.378112 10 C 3.885003 4.308824 3.628893 3.377928 2.886987 11 O 4.669222 4.669116 3.581885 3.306914 3.307075 12 O 4.626387 5.306091 4.725505 4.253927 3.480861 13 O 5.305990 4.626074 3.263220 3.480785 4.254103 14 H 1.120933 2.178176 3.282303 3.436010 2.952419 15 H 1.123300 2.175087 3.253429 3.858052 3.436843 16 H 2.178181 1.120931 2.176939 2.952385 3.435986 17 H 2.175088 1.123300 2.140809 3.436858 3.858093 18 H 3.501371 2.206579 1.108872 2.186170 3.365339 19 H 3.973003 3.445951 2.227153 1.097573 2.160566 20 H 3.445966 3.973022 3.424200 2.160569 1.097573 21 H 2.206587 3.501385 3.743766 3.365334 2.186185 22 H 2.772470 3.402520 3.498449 3.935063 3.469718 23 H 3.402367 2.772302 2.346964 3.469747 3.935128 6 7 8 9 10 6 C 0.000000 7 C 1.825224 0.000000 8 C 2.704239 1.510563 0.000000 9 C 3.629117 2.390308 1.506568 0.000000 10 C 2.676059 1.506567 2.390300 2.279816 0.000000 11 O 3.582187 2.399021 2.399011 1.405487 1.405499 12 O 3.263583 2.504388 3.600893 3.405251 1.221508 13 O 4.725686 3.600894 2.504367 1.221508 3.405267 14 H 2.176924 3.635008 4.082969 5.316056 4.800229 15 H 2.140800 2.672586 3.252942 4.669896 4.076478 16 H 3.282279 4.083034 3.634834 4.799983 5.316043 17 H 3.253482 3.253050 2.672447 4.076273 4.669935 18 H 3.743779 3.603230 2.378127 2.915035 4.422295 19 H 3.424174 3.851197 3.309854 3.180808 3.995990 20 H 2.227139 3.309898 3.851310 3.996269 3.180915 21 H 1.108863 2.378286 3.603303 4.422554 2.915427 22 H 2.347065 1.105049 2.253565 3.274614 2.213898 23 H 3.498485 2.253536 1.105057 2.213893 3.274594 11 12 13 14 15 11 O 0.000000 12 O 2.229410 0.000000 13 O 2.229424 4.431807 0.000000 14 H 5.613026 5.402230 6.271155 0.000000 15 H 5.011181 4.768029 5.729153 1.802327 0.000000 16 H 5.612868 6.271246 5.401818 2.289379 2.908871 17 H 5.011078 5.729279 4.767678 2.908836 2.277059 18 H 4.076819 5.572225 3.090453 4.205797 4.168480 19 H 3.585785 4.806789 3.425210 4.422878 4.950304 20 H 3.586059 3.425315 4.807099 3.699486 4.319909 21 H 4.077219 3.090999 5.572468 2.565772 2.516021 22 H 3.270714 2.922790 4.456426 3.779076 2.381876 23 H 3.270697 4.456405 2.922775 4.486218 3.389211 16 17 18 19 20 16 H 0.000000 17 H 1.802324 0.000000 18 H 2.565736 2.516049 0.000000 19 H 3.699436 4.319911 2.490383 0.000000 20 H 4.422852 4.950346 4.318809 2.566512 0.000000 21 H 4.205802 4.168504 4.850947 4.318811 2.490423 22 H 4.486380 3.389438 4.368266 4.902226 4.180702 23 H 3.778903 2.381680 2.587343 4.180758 4.902324 21 22 23 21 H 0.000000 22 H 2.587341 0.000000 23 H 4.368239 2.553582 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2796008 0.8793790 0.6613456 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9832435009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000098 0.000000 0.000145 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.104407670802 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=4.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=1.98D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=3.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.43D-07 Max=6.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.07D-07 Max=8.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.77D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002770341 -0.000048239 -0.000433768 2 6 0.002766983 0.000051392 -0.000431942 3 6 0.042778919 0.015105028 -0.036910580 4 6 0.001263303 0.002249631 0.000429174 5 6 0.001262594 -0.002253074 0.000432750 6 6 0.042787157 -0.015102852 -0.036905258 7 6 -0.038070422 0.012047379 0.037990050 8 6 -0.038067662 -0.012049357 0.037997261 9 6 -0.006901726 -0.000087998 0.004521212 10 6 -0.006905181 0.000088704 0.004518687 11 8 -0.003395146 0.000001437 -0.009961223 12 8 0.001169505 -0.002437109 -0.002557187 13 8 0.001175726 0.002436505 -0.002557430 14 1 0.001627181 0.000520190 0.001941817 15 1 -0.001598328 -0.000058632 -0.000038809 16 1 0.001627232 -0.000519145 0.001942474 17 1 -0.001599058 0.000058320 -0.000038486 18 1 0.001085972 0.000860431 -0.000875577 19 1 -0.003809176 -0.000851372 0.000790597 20 1 -0.003809460 0.000850099 0.000791085 21 1 0.001087080 -0.000860290 -0.000875445 22 1 0.001377270 -0.002171351 0.000114767 23 1 0.001376897 0.002170305 0.000115830 ------------------------------------------------------------------- Cartesian Forces: Max 0.042787157 RMS 0.013878452 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 = 0.000004305 at pt 28 Maximum DWI gradient std dev = 0.001619178 at pt 47 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.32925 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483480 0.761628 -0.527620 2 6 0 -2.483355 -0.761871 -0.527526 3 6 0 -1.250454 -1.312800 0.155953 4 6 0 -0.919767 -0.673889 1.441860 5 6 0 -0.919898 0.674171 1.441800 6 6 0 -1.250727 1.312877 0.155851 7 6 0 0.069551 0.759175 -0.914466 8 6 0 0.069515 -0.759158 -0.914418 9 6 0 1.369628 -1.139944 -0.248766 10 6 0 1.369662 1.139926 -0.248792 11 8 0 2.064920 -0.000022 0.188339 12 8 0 1.870385 2.215247 0.042726 13 8 0 1.870247 -2.215299 0.042804 14 1 0 -3.417278 1.146608 -0.042695 15 1 0 -2.485974 1.138198 -1.585838 16 1 0 -3.417061 -1.146954 -0.042510 17 1 0 -2.485835 -1.138572 -1.585697 18 1 0 -1.206444 -2.422003 0.161772 19 1 0 -0.567721 -1.286531 2.281175 20 1 0 -0.567961 1.286962 2.281053 21 1 0 -1.206847 2.422076 0.161459 22 1 0 -0.115142 1.268380 -1.879566 23 1 0 -0.115189 -1.268367 -1.879525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523500 0.000000 3 C 2.508163 1.513509 0.000000 4 C 2.895645 2.516154 1.473472 0.000000 5 C 2.516158 2.895662 2.389713 1.348060 0.000000 6 C 1.513502 2.508178 2.625678 2.389684 1.473451 7 C 2.582174 2.996770 2.679793 2.929965 2.556996 8 C 2.996696 2.582022 1.787326 2.556951 2.930040 9 C 4.305831 3.881510 2.656785 2.883878 3.375049 10 C 3.881696 4.305841 3.611744 3.374865 2.883941 11 O 4.666974 4.666870 3.565970 3.306625 3.306786 12 O 4.625413 5.305042 4.711643 4.253191 3.481092 13 O 5.304942 4.625102 3.250551 3.481017 4.253367 14 H 1.120420 2.179350 3.283790 3.428655 2.943439 15 H 1.123226 2.174924 3.250805 3.860520 3.440131 16 H 2.179356 1.120418 2.181989 2.943403 3.428629 17 H 2.174924 1.123226 2.142397 3.440146 3.860562 18 H 3.498799 2.204920 1.110091 2.185569 3.362570 19 H 3.969184 3.440018 2.232350 1.097140 2.161697 20 H 3.440034 3.969202 3.426457 2.161700 1.097141 21 H 2.204928 3.498813 3.735136 3.362565 2.185586 22 H 2.773731 3.399760 3.477753 3.930866 3.468745 23 H 3.399607 2.773562 2.331088 3.468767 3.930929 6 7 8 9 10 6 C 0.000000 7 C 1.787540 0.000000 8 C 2.679896 1.518333 0.000000 9 C 3.611967 2.395832 1.509432 0.000000 10 C 2.657082 1.509432 2.395822 2.279871 0.000000 11 O 3.566268 2.402927 2.402916 1.404961 1.404973 12 O 3.250909 2.505867 3.606431 3.404855 1.221483 13 O 4.711823 3.606434 2.505844 1.221482 3.404871 14 H 2.181975 3.614978 4.068117 5.308979 4.791380 15 H 2.142388 2.669289 3.252889 4.673687 4.080885 16 H 3.283766 4.068181 3.614806 4.791135 5.308963 17 H 3.250859 3.252997 2.669154 4.080684 4.673728 18 H 3.735147 3.592540 2.356122 2.906606 4.415000 19 H 3.426430 3.847487 3.300911 3.189892 4.005232 20 H 2.232336 3.300958 3.847599 4.005509 3.190003 21 H 1.110081 2.356279 3.592613 4.415258 2.906994 22 H 2.331192 1.106716 2.253114 3.265590 2.209202 23 H 3.477789 2.253085 1.106724 2.209196 3.265570 11 12 13 14 15 11 O 0.000000 12 O 2.228556 0.000000 13 O 2.228571 4.430546 0.000000 14 H 5.605589 5.395246 6.266390 0.000000 15 H 5.015364 4.773900 5.733678 1.802412 0.000000 16 H 5.605431 6.266478 5.394836 2.293562 2.910447 17 H 5.015264 5.733805 4.773552 2.910411 2.276770 18 H 4.070444 5.566429 3.085920 4.202925 4.167297 19 H 3.600814 4.818451 3.437528 4.409140 4.951039 20 H 3.601088 3.437638 4.818759 3.679418 4.318999 21 H 4.070840 3.086460 5.566672 2.560177 2.517450 22 H 3.261556 2.921315 4.446717 3.780612 2.392502 23 H 3.261539 4.446697 2.921298 4.484399 3.390933 16 17 18 19 20 16 H 0.000000 17 H 1.802409 0.000000 18 H 2.560139 2.517476 0.000000 19 H 3.679366 4.318999 2.487797 0.000000 20 H 4.409111 4.951082 4.319193 2.573493 0.000000 21 H 4.202931 4.167323 4.844080 4.319195 2.487839 22 H 4.484560 3.391160 4.356252 4.903485 4.185229 23 H 3.780439 2.392309 2.586234 4.185276 4.903581 21 22 23 21 H 0.000000 22 H 2.586237 0.000000 23 H 4.356226 2.536747 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2828851 0.8823339 0.6627277 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3754163566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000113 0.000000 0.000163 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.113292270390 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=5.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.17D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.06D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=7.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003539370 -0.000073984 -0.000484745 2 6 0.003535541 0.000077366 -0.000483008 3 6 0.043175721 0.015316486 -0.036628537 4 6 0.000983854 0.001811287 -0.000454137 5 6 0.000983218 -0.001814997 -0.000450842 6 6 0.043189101 -0.015316222 -0.036626965 7 6 -0.037904790 0.011331084 0.038440848 8 6 -0.037897920 -0.011331356 0.038444753 9 6 -0.007631832 -0.000070474 0.005210613 10 6 -0.007636002 0.000071365 0.005208549 11 8 -0.003596955 0.000001603 -0.010743406 12 8 0.001134987 -0.002622901 -0.002895004 13 8 0.001141475 0.002622229 -0.002895094 14 1 0.001799249 0.000529772 0.002090268 15 1 -0.001675567 -0.000018968 -0.000004679 16 1 0.001799220 -0.000528636 0.002090863 17 1 -0.001676281 0.000018658 -0.000004343 18 1 0.001201625 0.000901031 -0.000978212 19 1 -0.003920619 -0.000866956 0.000685910 20 1 -0.003920957 0.000865643 0.000686393 21 1 0.001202804 -0.000900992 -0.000978102 22 1 0.001087539 -0.002163106 0.000383979 23 1 0.001087220 0.002162069 0.000384897 ------------------------------------------------------------------- Cartesian Forces: Max 0.043189101 RMS 0.013939353 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= -0.0026761322 Current lowest Hessian eigenvalue = 0.0002595863 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005288 at pt 28 Maximum DWI gradient std dev = 0.001435483 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.58807 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482174 0.761598 -0.527785 2 6 0 -2.482050 -0.761840 -0.527690 3 6 0 -1.236096 -1.307704 0.143860 4 6 0 -0.919493 -0.673328 1.441568 5 6 0 -0.919625 0.673609 1.441509 6 6 0 -1.236363 1.307780 0.143758 7 6 0 0.057038 0.762812 -0.901641 8 6 0 0.057005 -0.762796 -0.901593 9 6 0 1.366977 -1.139967 -0.246922 10 6 0 1.367010 1.139950 -0.246948 11 8 0 2.063997 -0.000021 0.185564 12 8 0 1.870662 2.214571 0.041961 13 8 0 1.870525 -2.214623 0.042040 14 1 0 -3.409894 1.148726 -0.034111 15 1 0 -2.492738 1.138218 -1.585821 16 1 0 -3.409677 -1.149068 -0.033924 17 1 0 -2.492602 -1.138594 -1.585679 18 1 0 -1.201474 -2.418445 0.157720 19 1 0 -0.583393 -1.290084 2.283833 20 1 0 -0.583634 1.290509 2.283713 21 1 0 -1.201873 2.418518 0.157408 22 1 0 -0.111396 1.259982 -1.877857 23 1 0 -0.111444 -1.259973 -1.877811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523437 0.000000 3 C 2.507155 1.517020 0.000000 4 C 2.894708 2.515432 1.478755 0.000000 5 C 2.515436 2.894724 2.389487 1.346937 0.000000 6 C 1.517013 2.507171 2.615485 2.389457 1.478733 7 C 2.566587 2.985192 2.655618 2.916632 2.540114 8 C 2.985119 2.566438 1.749860 2.540070 2.916708 9 C 4.302418 3.877734 2.637582 2.880399 3.371706 10 C 3.877917 4.302428 3.594427 3.371522 2.880462 11 O 4.664397 4.664295 3.549985 3.306374 3.306535 12 O 4.624168 5.303737 4.697740 4.252508 3.481235 13 O 5.303638 4.623860 3.237896 3.481160 4.252686 14 H 1.119932 2.180545 3.284984 3.420469 2.933365 15 H 1.123118 2.174850 3.248612 3.862885 3.443148 16 H 2.180551 1.119930 2.186601 2.933329 3.420440 17 H 2.174851 1.123118 2.144461 3.443163 3.862927 18 H 3.496109 2.203180 1.111366 2.184768 3.359814 19 H 3.964841 3.433454 2.237368 1.096705 2.163019 20 H 3.433470 3.964859 3.428613 2.163022 1.096706 21 H 2.203189 3.496124 3.726404 3.359809 2.184785 22 H 2.773386 3.395690 3.456198 3.925467 3.466302 23 H 3.395538 2.773218 2.313931 3.466320 3.925529 6 7 8 9 10 6 C 0.000000 7 C 1.750068 0.000000 8 C 2.655719 1.525608 0.000000 9 C 3.594646 2.401076 1.512243 0.000000 10 C 2.637873 1.512244 2.401065 2.279917 0.000000 11 O 3.550278 2.406619 2.406606 1.404406 1.404418 12 O 3.238247 2.507433 3.611698 3.404420 1.221452 13 O 4.697918 3.611702 2.507409 1.221452 3.404438 14 H 2.186589 3.594601 4.052879 5.301123 4.781652 15 H 2.144452 2.666531 3.253185 4.677626 4.085369 16 H 3.284961 4.052941 3.594432 4.781410 5.301106 17 H 3.248667 3.253294 2.666401 4.085172 4.677667 18 H 3.726414 3.581410 2.333900 2.897444 4.407158 19 H 3.428584 3.843407 3.291668 3.198625 4.014223 20 H 2.237355 3.291717 3.843520 4.014500 3.198738 21 H 1.111357 2.334052 3.581482 4.407413 2.897827 22 H 2.314036 1.108397 2.252350 3.256577 2.204531 23 H 3.456233 2.252322 1.108406 2.204525 3.256558 11 12 13 14 15 11 O 0.000000 12 O 2.227649 0.000000 13 O 2.227665 4.429194 0.000000 14 H 5.597443 5.387587 6.261050 0.000000 15 H 5.019684 4.779903 5.738427 1.802523 0.000000 16 H 5.597284 6.261135 5.387181 2.297795 2.912188 17 H 5.019586 5.738554 4.779560 2.912150 2.276812 18 H 4.063601 5.560239 3.080926 4.199837 4.166191 19 H 3.616030 4.830216 3.449946 4.394289 4.951411 20 H 3.616304 3.450060 4.830523 3.657890 4.317541 21 H 4.063992 3.081460 5.560480 2.554292 2.518799 22 H 3.252330 2.919845 4.436992 3.780458 2.402270 23 H 3.252313 4.436973 2.919826 4.481165 3.392217 16 17 18 19 20 16 H 0.000000 17 H 1.802520 0.000000 18 H 2.554252 2.518824 0.000000 19 H 3.657836 4.317540 2.485071 0.000000 20 H 4.394257 4.951454 4.319480 2.580593 0.000000 21 H 4.199842 4.166218 4.836962 4.319483 2.485115 22 H 4.481324 3.392444 4.343117 4.903599 4.188389 23 H 3.780286 2.402080 2.583334 4.188428 4.903693 21 22 23 21 H 0.000000 22 H 2.583340 0.000000 23 H 4.343091 2.519955 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2862995 0.8853990 0.6641547 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7908781944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000127 0.000000 0.000181 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.122116015498 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.68D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=5.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.84D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.81D-07 Max=5.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.97D-08 Max=7.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.66D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=1.81D-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 0.004251223 -0.000095561 -0.000506949 2 6 0.004246690 0.000099134 -0.000505220 3 6 0.042355160 0.014998785 -0.035393984 4 6 0.000663928 0.001436667 -0.001243145 5 6 0.000663549 -0.001440659 -0.001240433 6 6 0.042375149 -0.015001308 -0.035397577 7 6 -0.036593589 0.010380117 0.037871878 8 6 -0.036581490 -0.010378003 0.037871154 9 6 -0.008226133 -0.000059018 0.005816846 10 6 -0.008231129 0.000060175 0.005815424 11 8 -0.003774523 0.000001820 -0.011402634 12 8 0.001072254 -0.002765231 -0.003202836 13 8 0.001078970 0.002764545 -0.003202754 14 1 0.001944174 0.000524697 0.002206493 15 1 -0.001723112 0.000023823 0.000036100 16 1 0.001943987 -0.000523446 0.002206971 17 1 -0.001723770 -0.000024132 0.000036454 18 1 0.001291997 0.000907708 -0.001055726 19 1 -0.003981962 -0.000868422 0.000570797 20 1 -0.003982350 0.000867103 0.000571226 21 1 0.001293289 -0.000907832 -0.001055680 22 1 0.000818951 -0.002122647 0.000601457 23 1 0.000818735 0.002121686 0.000602137 ------------------------------------------------------------------- Cartesian Forces: Max 0.042375149 RMS 0.013626889 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 = 0.000006523 at pt 19 Maximum DWI gradient std dev = 0.001400432 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.84689 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.480587 0.761559 -0.527957 2 6 0 -2.480465 -0.761800 -0.527862 3 6 0 -1.221737 -1.302635 0.131941 4 6 0 -0.919331 -0.672870 1.441010 5 6 0 -0.919462 0.673150 1.440951 6 6 0 -1.221995 1.302710 0.131837 7 6 0 0.044745 0.766206 -0.888750 8 6 0 0.044717 -0.766188 -0.888703 9 6 0 1.364054 -1.139988 -0.244818 10 6 0 1.364085 1.139971 -0.244844 11 8 0 2.063001 -0.000021 0.182534 12 8 0 1.870930 2.213841 0.041094 13 8 0 1.870795 -2.213893 0.041173 14 1 0 -3.401729 1.150868 -0.024809 15 1 0 -2.499877 1.138422 -1.585629 16 1 0 -3.401513 -1.151204 -0.024620 17 1 0 -2.499743 -1.138800 -1.585485 18 1 0 -1.196016 -2.414810 0.153264 19 1 0 -0.599774 -1.293745 2.286112 20 1 0 -0.600017 1.294165 2.285993 21 1 0 -1.196409 2.414882 0.152951 22 1 0 -0.108555 1.251506 -1.875289 23 1 0 -0.108603 -1.251500 -1.875241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523359 0.000000 3 C 2.506206 1.520605 0.000000 4 C 2.893430 2.514260 1.483818 0.000000 5 C 2.514265 2.893447 2.389268 1.346020 0.000000 6 C 1.520601 2.506222 2.605345 2.389238 1.483797 7 C 2.550980 2.973504 2.631709 2.903130 2.523067 8 C 2.973434 2.550837 1.712716 2.523026 2.903209 9 C 4.298525 3.873431 2.618151 2.876467 3.368046 10 C 3.873610 4.298535 3.576978 3.367861 2.876529 11 O 4.661438 4.661336 3.533959 3.306175 3.306337 12 O 4.622623 5.302150 4.683849 4.251873 3.481324 13 O 5.302052 4.622320 3.225272 3.481250 4.252050 14 H 1.119474 2.181763 3.285821 3.411297 2.922040 15 H 1.122972 2.174877 3.246914 3.865158 3.445921 16 H 2.181769 1.119472 2.190632 2.922003 3.411267 17 H 2.174879 1.122972 2.147020 3.445935 3.865199 18 H 3.493352 2.201405 1.112676 2.183850 3.357099 19 H 3.959889 3.426137 2.242180 1.096266 2.164526 20 H 3.426154 3.959906 3.430721 2.164528 1.096267 21 H 2.201414 3.493367 3.717663 3.357094 2.183867 22 H 2.771622 3.390416 3.433917 3.918982 3.462588 23 H 3.390264 2.771456 2.295749 3.462602 3.919043 6 7 8 9 10 6 C 0.000000 7 C 1.712912 0.000000 8 C 2.631806 1.532394 0.000000 9 C 3.577191 2.405993 1.514914 0.000000 10 C 2.618432 1.514917 2.405978 2.279960 0.000000 11 O 3.534244 2.410003 2.409986 1.403810 1.403823 12 O 3.225614 2.509026 3.616649 3.403945 1.221412 13 O 4.684023 3.616656 2.508999 1.221412 3.403963 14 H 2.190624 3.573870 4.037253 5.292364 4.770904 15 H 2.147012 2.664448 3.253952 4.681761 4.089976 16 H 3.285799 4.037311 3.573707 4.770665 5.292345 17 H 3.246968 3.254060 2.664324 4.089782 4.681804 18 H 3.717672 3.569894 2.311508 2.887490 4.398759 19 H 3.430691 3.839082 3.282245 3.207159 4.023115 20 H 2.242169 3.282294 3.839197 4.023392 3.207275 21 H 1.112667 2.311653 3.569964 4.399011 2.887866 22 H 2.295849 1.110079 2.251207 3.247500 2.199877 23 H 3.433947 2.251181 1.110087 2.199871 3.247482 11 12 13 14 15 11 O 0.000000 12 O 2.226675 0.000000 13 O 2.226691 4.427734 0.000000 14 H 5.588454 5.379144 6.255037 0.000000 15 H 5.024172 4.786095 5.743455 1.802679 0.000000 16 H 5.588296 6.255119 5.378743 2.302072 2.914118 17 H 5.024077 5.743583 4.785754 2.914081 2.277222 18 H 4.056261 5.553661 3.075429 4.196539 4.165244 19 H 3.631684 4.842276 3.462677 4.378064 4.951384 20 H 3.631958 3.462796 4.842582 3.634548 4.315458 21 H 4.056647 3.075955 5.553899 2.548091 2.520126 22 H 3.242932 2.918385 4.427148 3.778810 2.411454 23 H 3.242916 4.427130 2.918366 4.476623 3.393198 16 17 18 19 20 16 H 0.000000 17 H 1.802677 0.000000 18 H 2.548050 2.520150 0.000000 19 H 3.634494 4.315456 2.482203 0.000000 20 H 4.378030 4.951426 4.319750 2.587909 0.000000 21 H 4.196545 4.165272 4.829692 4.319753 2.482249 22 H 4.476781 3.393424 4.328911 4.902739 4.190420 23 H 3.778639 2.411268 2.578874 4.190453 4.902832 21 22 23 21 H 0.000000 22 H 2.578881 0.000000 23 H 4.328884 2.503006 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2898344 0.8885795 0.6656298 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2298511082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000141 0.000000 0.000199 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.130622592020 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=5.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.47D-05 Max=5.39D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=3.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.65D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.78D-08 Max=7.71D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.61D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.75D-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 0.004868235 -0.000109873 -0.000488945 2 6 0.004862731 0.000113586 -0.000487124 3 6 0.040041945 0.014029545 -0.032992108 4 6 0.000286322 0.001109040 -0.001906823 5 6 0.000286402 -0.001113338 -0.001905022 6 6 0.040069293 -0.014035514 -0.033001754 7 6 -0.033881427 0.009109747 0.036031102 8 6 -0.033863738 -0.009104843 0.036024955 9 6 -0.008631593 -0.000058312 0.006314277 10 6 -0.008637516 0.000059822 0.006313705 11 8 -0.003900981 0.000002110 -0.011904621 12 8 0.000985886 -0.002849838 -0.003466858 13 8 0.000992767 0.002849218 -0.003466596 14 1 0.002050239 0.000500797 0.002281412 15 1 -0.001735317 0.000068773 0.000083683 16 1 0.002049799 -0.000499406 0.002281710 17 1 -0.001735877 -0.000069080 0.000084054 18 1 0.001349468 0.000871308 -0.001101911 19 1 -0.003985311 -0.000851510 0.000450249 20 1 -0.003985736 0.000850229 0.000450564 21 1 0.001350922 -0.000871654 -0.001101981 22 1 0.000581781 -0.002044022 0.000753837 23 1 0.000581707 0.002043214 0.000754194 ------------------------------------------------------------------- Cartesian Forces: Max 0.040069293 RMS 0.012853391 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 = 0.000007865 at pt 19 Maximum DWI gradient std dev = 0.001534544 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 3.10570 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.478668 0.761515 -0.528126 2 6 0 -2.478548 -0.761754 -0.528030 3 6 0 -1.207419 -1.297664 0.120224 4 6 0 -0.919313 -0.672493 1.440186 5 6 0 -0.919444 0.672771 1.440128 6 6 0 -1.207667 1.297736 0.120115 7 6 0 0.032785 0.769326 -0.875804 8 6 0 0.032765 -0.769305 -0.875760 9 6 0 1.360795 -1.140014 -0.242388 10 6 0 1.360824 1.139998 -0.242414 11 8 0 2.061904 -0.000020 0.179154 12 8 0 1.871193 2.213040 0.040093 13 8 0 1.871059 -2.213093 0.040172 14 1 0 -3.392586 1.153023 -0.014548 15 1 0 -2.507537 1.138850 -1.585205 16 1 0 -3.392372 -1.153353 -0.014359 17 1 0 -2.507406 -1.139229 -1.585060 18 1 0 -1.189965 -2.411163 0.148337 19 1 0 -0.617298 -1.297580 2.288056 20 1 0 -0.617543 1.297994 2.287938 21 1 0 -1.190351 2.411233 0.148023 22 1 0 -0.106455 1.242809 -1.871993 23 1 0 -0.106503 -1.242806 -1.871945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523268 0.000000 3 C 2.505324 1.524205 0.000000 4 C 2.891750 2.512579 1.488672 0.000000 5 C 2.512584 2.891766 2.389078 1.345264 0.000000 6 C 1.524203 2.505340 2.595400 2.389046 1.488653 7 C 2.535417 2.961747 2.608184 2.889488 2.505913 8 C 2.961681 2.535284 1.676068 2.505879 2.889571 9 C 4.294058 3.868492 2.598474 2.872025 3.364007 10 C 3.868666 4.294067 3.559435 3.363821 2.872085 11 O 4.658002 4.657903 3.517930 3.306067 3.306228 12 O 4.620724 5.300227 4.670045 4.251292 3.481405 13 O 5.300130 4.620425 3.212701 3.481331 4.251470 14 H 1.119056 2.183002 3.286181 3.400859 2.909150 15 H 1.122779 2.175030 3.245827 3.867352 3.448464 16 H 2.183009 1.119054 2.193845 2.909115 3.400828 17 H 2.175031 1.122779 2.150130 3.448477 3.867393 18 H 3.490593 2.199653 1.113991 2.182911 3.354483 19 H 3.954168 3.417850 2.246717 1.095823 2.166231 20 H 3.417866 3.954184 3.432839 2.166234 1.095824 21 H 2.199662 3.490608 3.709041 3.354477 2.182928 22 H 2.768577 3.383982 3.411020 3.911477 3.457751 23 H 3.383832 2.768414 2.276788 3.457763 3.911539 6 7 8 9 10 6 C 0.000000 7 C 1.676243 0.000000 8 C 2.608275 1.538631 0.000000 9 C 3.559639 2.410478 1.517316 0.000000 10 C 2.598741 1.517322 2.410458 2.280012 0.000000 11 O 3.518203 2.412914 2.412892 1.403153 1.403166 12 O 3.213030 2.510562 3.621186 3.403421 1.221355 13 O 4.670210 3.621199 2.510533 1.221355 3.403441 14 H 2.193843 3.552767 4.021201 5.282477 4.758886 15 H 2.150122 2.663275 3.255381 4.686190 4.094790 16 H 3.286162 4.021254 3.552615 4.758653 5.282456 17 H 3.245880 3.255487 2.663159 4.094600 4.686232 18 H 3.709049 3.558018 2.289004 2.876606 4.389756 19 H 3.432807 3.834673 3.272825 3.215716 4.032125 20 H 2.246710 3.272870 3.834790 4.032401 3.215833 21 H 1.113982 2.289136 3.558085 4.390003 2.876973 22 H 2.276879 1.111741 2.249548 3.238253 2.195223 23 H 3.411043 2.249527 1.111748 2.195219 3.238236 11 12 13 14 15 11 O 0.000000 12 O 2.225612 0.000000 13 O 2.225630 4.426133 0.000000 14 H 5.578395 5.369729 6.248175 0.000000 15 H 5.028895 4.792573 5.748867 1.802908 0.000000 16 H 5.578240 6.248255 5.369333 2.306376 2.916280 17 H 5.028801 5.748996 4.792235 2.916242 2.278079 18 H 4.048359 5.546680 3.069332 4.193029 4.164584 19 H 3.648185 4.854933 3.476071 4.360007 4.950893 20 H 3.648459 3.476194 4.855237 3.608784 4.312614 21 H 4.048738 3.069850 5.546914 2.541527 2.521511 22 H 3.233204 2.916936 4.417034 3.775821 2.420382 23 H 3.233189 4.417018 2.916916 4.470823 3.394034 16 17 18 19 20 16 H 0.000000 17 H 1.802906 0.000000 18 H 2.541487 2.521534 0.000000 19 H 3.608732 4.312610 2.479196 0.000000 20 H 4.359971 4.950934 4.320117 2.595574 0.000000 21 H 4.193035 4.164612 4.822397 4.320118 2.479243 22 H 4.470979 3.394260 4.313611 4.901076 4.191573 23 H 3.775655 2.420199 2.573031 4.191601 4.901168 21 22 23 21 H 0.000000 22 H 2.573036 0.000000 23 H 4.313583 2.485615 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2934874 0.8918902 0.6671600 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6939156793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000157 0.000000 0.000219 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.138501955422 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=5.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=5.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=5.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.63D-08 Max=7.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.57D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.71D-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 0.005340908 -0.000111313 -0.000412787 2 6 0.005334177 0.000115093 -0.000410771 3 6 0.035967782 0.012290403 -0.029219393 4 6 -0.000174518 0.000813996 -0.002405512 5 6 -0.000173735 -0.000818628 -0.002404954 6 6 0.036001797 -0.012299937 -0.029234883 7 6 -0.029532457 0.007446366 0.032661267 8 6 -0.029510227 -0.007438880 0.032649976 9 6 -0.008773569 -0.000073509 0.006664018 10 6 -0.008780445 0.000075471 0.006664512 11 8 -0.003930466 0.000002455 -0.012192854 12 8 0.000881403 -0.002853343 -0.003666616 13 8 0.000888383 0.002852917 -0.003666164 14 1 0.002100020 0.000451436 0.002300314 15 1 -0.001703029 0.000114730 0.000138284 16 1 0.002099229 -0.000449882 0.002300371 17 1 -0.001703458 -0.000115027 0.000138668 18 1 0.001363395 0.000781664 -0.001107943 19 1 -0.003915736 -0.000808463 0.000329309 20 1 -0.003916174 0.000807275 0.000329444 21 1 0.001365050 -0.000782259 -0.001108173 22 1 0.000385792 -0.001916190 0.000826954 23 1 0.000385876 0.001915624 0.000826934 ------------------------------------------------------------------- Cartesian Forces: Max 0.036001797 RMS 0.011536660 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 = 0.000009136 at pt 19 Maximum DWI gradient std dev = 0.001895583 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.36451 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476316 0.761466 -0.528267 2 6 0 -2.476199 -0.761704 -0.528171 3 6 0 -1.193219 -1.292908 0.108773 4 6 0 -0.919516 -0.672184 1.439073 5 6 0 -0.919647 0.672460 1.439014 6 6 0 -1.193451 1.292975 0.108656 7 6 0 0.021357 0.772093 -0.862827 8 6 0 0.021347 -0.772069 -0.862789 9 6 0 1.357090 -1.140054 -0.239508 10 6 0 1.357115 1.140039 -0.239534 11 8 0 2.060670 -0.000019 0.175251 12 8 0 1.871457 2.212145 0.038902 13 8 0 1.871326 -2.212197 0.038980 14 1 0 -3.382130 1.155155 -0.002914 15 1 0 -2.515972 1.139578 -1.584447 16 1 0 -3.381922 -1.155476 -0.002725 17 1 0 -2.515842 -1.139958 -1.584300 18 1 0 -1.183132 -2.407612 0.142815 19 1 0 -0.636695 -1.301678 2.289723 20 1 0 -0.636942 1.302087 2.289605 21 1 0 -1.183510 2.407679 0.142500 22 1 0 -0.104924 1.233693 -1.868086 23 1 0 -0.104971 -1.233691 -1.868039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523170 0.000000 3 C 2.504518 1.527715 0.000000 4 C 2.889534 2.510244 1.493289 0.000000 5 C 2.510247 2.889550 2.388945 1.344644 0.000000 6 C 1.527716 2.504536 2.585884 2.388912 1.493272 7 C 2.520003 2.949969 2.585233 2.875747 2.488753 8 C 2.949908 2.519884 1.640237 2.488728 2.875836 9 C 4.288842 3.862717 2.578515 2.866962 3.359490 10 C 3.862885 4.288851 3.541858 3.359304 2.867020 11 O 4.653927 4.653831 3.501967 3.306140 3.306299 12 O 4.618364 5.297874 4.656450 4.250808 3.481553 13 O 5.297777 4.618070 3.200219 3.481480 4.250985 14 H 1.118698 2.184251 3.285851 3.388652 2.894128 15 H 1.122523 2.175356 3.245560 3.869473 3.450764 16 H 2.184258 1.118697 2.195846 2.894096 3.388622 17 H 2.175358 1.122523 2.153885 3.450776 3.869513 18 H 3.487941 2.198013 1.115269 2.182084 3.352075 19 H 3.947383 3.408206 2.250853 1.095379 2.168175 20 H 3.408221 3.947399 3.435036 2.168178 1.095379 21 H 2.198020 3.487955 3.700754 3.352066 2.182100 22 H 2.764347 3.376378 3.387635 3.902977 3.451908 23 H 3.376228 2.764189 2.257338 3.451921 3.903039 6 7 8 9 10 6 C 0.000000 7 C 1.640383 0.000000 8 C 2.585314 1.544162 0.000000 9 C 3.542049 2.414335 1.519244 0.000000 10 C 2.578762 1.519253 2.414307 2.280093 0.000000 11 O 3.502224 2.415069 2.415041 1.402401 1.402415 12 O 3.200531 2.511919 3.625119 3.402841 1.221264 13 O 4.656603 3.625138 2.511888 1.221264 3.402862 14 H 2.195850 3.531276 4.004651 5.271069 4.745173 15 H 2.153878 2.663423 3.257786 4.691076 4.099951 16 H 3.285837 4.004698 3.531140 4.744948 5.271048 17 H 3.245610 3.257889 2.663316 4.099765 4.691118 18 H 3.700760 3.545791 2.266498 2.864542 4.380055 19 H 3.435004 3.830421 3.263715 3.224641 4.041584 20 H 2.250849 3.263752 3.830542 4.041860 3.224759 21 H 1.115261 2.266612 3.545854 4.380295 2.864897 22 H 2.257414 1.113359 2.247142 3.228688 2.190551 23 H 3.387648 2.247127 1.113364 2.190549 3.228672 11 12 13 14 15 11 O 0.000000 12 O 2.224424 0.000000 13 O 2.224444 4.424342 0.000000 14 H 5.566888 5.359026 6.240162 0.000000 15 H 5.033971 4.799500 5.754850 1.803252 0.000000 16 H 5.566737 6.240240 5.358639 2.310631 2.918731 17 H 5.033880 5.754978 4.799165 2.918695 2.279536 18 H 4.039778 5.539267 3.062464 4.189289 4.164427 19 H 3.666208 4.868673 3.490711 4.339311 4.949808 20 H 3.666481 3.490837 4.868975 3.579566 4.308763 21 H 4.040147 3.062971 5.539494 2.534540 2.523070 22 H 3.222897 2.915485 4.406430 3.771620 2.429498 23 H 3.222884 4.406413 2.915467 4.463748 3.394960 16 17 18 19 20 16 H 0.000000 17 H 1.803251 0.000000 18 H 2.534502 2.523091 0.000000 19 H 3.579519 4.308758 2.476065 0.000000 20 H 4.339275 4.949847 4.320752 2.603764 0.000000 21 H 4.189294 4.164454 4.815291 4.320752 2.476112 22 H 4.463902 3.395185 4.297134 4.898802 4.192150 23 H 3.771461 2.429320 2.565941 4.192175 4.898894 21 22 23 21 H 0.000000 22 H 2.565940 0.000000 23 H 4.297102 2.467384 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2972616 0.8953598 0.6687574 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1861567683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000180 0.000000 0.000247 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.145400949338 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.30D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=5.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=5.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.49D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.55D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.65D-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 0.005595841 -0.000090461 -0.000250393 2 6 0.005587726 0.000094233 -0.000248094 3 6 0.029943215 0.009700333 -0.023944387 4 6 -0.000755637 0.000538886 -0.002681953 5 6 -0.000753913 -0.000543887 -0.002682893 6 6 0.029980984 -0.009712634 -0.023963808 7 6 -0.023414599 0.005365848 0.027548378 8 6 -0.023390940 -0.005356936 0.027533884 9 6 -0.008538943 -0.000110106 0.006800139 10 6 -0.008546619 0.000112564 0.006801878 11 8 -0.003784631 0.000002855 -0.012170779 12 8 0.000766928 -0.002735857 -0.003768480 13 8 0.000773918 0.002735816 -0.003767855 14 1 0.002066702 0.000366759 0.002238609 15 1 -0.001611449 0.000159482 0.000199888 16 1 0.002065476 -0.000365039 0.002238380 17 1 -0.001611732 -0.000159753 0.000200269 18 1 0.001317964 0.000629504 -0.001060522 19 1 -0.003747428 -0.000726052 0.000213514 20 1 -0.003747828 0.000725017 0.000213401 21 1 0.001319823 -0.000630319 -0.001060936 22 1 0.000242460 -0.001721849 0.000806069 23 1 0.000242682 0.001721599 0.000805693 ------------------------------------------------------------------- Cartesian Forces: Max 0.029980984 RMS 0.009625544 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 = 0.000010069 at pt 19 Maximum DWI gradient std dev = 0.002638495 at pt 36 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 3.62327 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473338 0.761424 -0.528322 2 6 0 -2.473226 -0.761660 -0.528224 3 6 0 -1.179293 -1.288598 0.097742 4 6 0 -0.920128 -0.671939 1.437613 5 6 0 -0.920257 0.672212 1.437553 6 6 0 -1.179504 1.288658 0.097615 7 6 0 0.010854 0.774340 -0.849911 8 6 0 0.010855 -0.774311 -0.849881 9 6 0 1.352752 -1.140130 -0.235942 10 6 0 1.352773 1.140116 -0.235966 11 8 0 2.059256 -0.000018 0.170502 12 8 0 1.871742 2.211118 0.037410 13 8 0 1.871614 -2.211170 0.037489 14 1 0 -3.369806 1.157138 0.010819 15 1 0 -2.525615 1.140765 -1.583144 16 1 0 -3.369606 -1.157448 0.011006 17 1 0 -2.525487 -1.141147 -1.582994 18 1 0 -1.175190 -2.404374 0.136485 19 1 0 -0.659260 -1.306142 2.291216 20 1 0 -0.659510 1.306545 2.291097 21 1 0 -1.175555 2.404435 0.136167 22 1 0 -0.103719 1.223887 -1.863705 23 1 0 -0.103765 -1.223886 -1.863661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523084 0.000000 3 C 2.503817 1.530935 0.000000 4 C 2.886502 2.506926 1.497561 0.000000 5 C 2.506928 2.886517 2.388927 1.344150 0.000000 6 C 1.530941 2.503836 2.577257 2.388893 1.497548 7 C 2.504954 2.938270 2.563242 2.862029 2.471819 8 C 2.938214 2.504852 1.605906 2.471808 2.862124 9 C 4.282565 3.855746 2.558249 2.861113 3.354361 10 C 3.855906 4.282574 3.524397 3.354175 2.861166 11 O 4.648931 4.648840 3.486249 3.306626 3.306782 12 O 4.615343 5.294913 4.643325 4.250543 3.481938 13 O 5.294815 4.615057 3.187915 3.481867 4.250719 14 H 1.118444 2.185453 3.284437 3.373749 2.875937 15 H 1.122177 2.175964 3.246501 3.871492 3.452728 16 H 2.185461 1.118443 2.195950 2.875912 3.373723 17 H 2.175966 1.122177 2.158438 3.452738 3.871529 18 H 3.485604 2.196645 1.116456 2.181587 3.350097 19 H 3.938973 3.396495 2.254345 1.094945 2.170425 20 H 3.396507 3.938986 3.437404 2.170427 1.094945 21 H 2.196650 3.485616 3.693235 3.350086 2.181600 22 H 2.759025 3.367562 3.364033 3.893505 3.445198 23 H 3.367412 2.758875 2.237867 3.445214 3.893567 6 7 8 9 10 6 C 0.000000 7 C 1.606014 0.000000 8 C 2.563308 1.548651 0.000000 9 C 3.524570 2.417197 1.520339 0.000000 10 C 2.558470 1.520352 2.417160 2.280246 0.000000 11 O 3.486484 2.415952 2.415917 1.401499 1.401514 12 O 3.188206 2.512882 3.628081 3.402196 1.221110 13 O 4.643462 3.628109 2.512849 1.221110 3.402219 14 H 2.195963 3.509451 3.987501 5.257459 4.729053 15 H 2.158434 2.665627 3.261728 4.696718 4.105701 16 H 3.284431 3.987542 3.509336 4.728842 5.257439 17 H 3.246547 3.261828 2.665531 4.105519 4.696759 18 H 3.693239 3.533256 2.244265 2.850878 4.369522 19 H 3.437372 3.826766 3.255517 3.234545 4.052050 20 H 2.254347 3.255544 3.826891 4.052325 3.234661 21 H 1.116449 2.244354 3.533311 4.369753 2.851215 22 H 2.237920 1.114898 2.243605 3.218617 2.185846 23 H 3.364030 2.243598 1.114902 2.185846 3.218602 11 12 13 14 15 11 O 0.000000 12 O 2.223061 0.000000 13 O 2.223083 4.422289 0.000000 14 H 5.553307 5.346532 6.230464 0.000000 15 H 5.039613 4.807140 5.761731 1.803786 0.000000 16 H 5.553164 6.230543 5.346159 2.314586 2.921544 17 H 5.039523 5.761858 4.806809 2.921511 2.281912 18 H 4.030350 5.531399 3.054528 4.185271 4.165187 19 H 3.686966 4.884335 3.507661 4.314512 4.947858 20 H 3.687237 3.507790 4.884635 3.545095 4.303438 21 H 4.030704 3.055019 5.531617 2.527093 2.524986 22 H 3.211604 2.913985 4.395008 3.766380 2.439509 23 H 3.211593 4.394992 2.913970 4.455331 3.396414 16 17 18 19 20 16 H 0.000000 17 H 1.803785 0.000000 18 H 2.527060 2.525006 0.000000 19 H 3.545060 4.303433 2.472886 0.000000 20 H 4.314476 4.947894 4.321944 2.612687 0.000000 21 H 4.185276 4.165210 4.808809 4.321941 2.472932 22 H 4.455482 3.396637 4.279380 4.896228 4.192627 23 H 3.766233 2.439335 2.557750 4.192654 4.896320 21 22 23 21 H 0.000000 22 H 2.557736 0.000000 23 H 4.279341 2.447774 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011538 0.8990307 0.6704363 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7103725224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000214 0.000000 0.000288 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.150956539363 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.34D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=5.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=5.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.31D-08 Max=7.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.52D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.59D-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 0.005510002 -0.000033068 0.000040651 2 6 0.005500611 0.000036771 0.000043251 3 6 0.022013358 0.006293285 -0.017235044 4 6 -0.001509700 0.000272693 -0.002646111 5 6 -0.001506835 -0.000278074 -0.002648584 6 6 0.022049241 -0.006306308 -0.017254402 7 6 -0.015682530 0.002972908 0.020629528 8 6 -0.015662807 -0.002964949 0.020615752 9 6 -0.007742673 -0.000172487 0.006599338 10 6 -0.007750629 0.000175386 0.006602316 11 8 -0.003322668 0.000003230 -0.011662049 12 8 0.000657315 -0.002425940 -0.003711064 13 8 0.000664226 0.002426584 -0.003710355 14 1 0.001907534 0.000233586 0.002053375 15 1 -0.001435959 0.000197492 0.000267410 16 1 0.001905858 -0.000231743 0.002052875 17 1 -0.001436125 -0.000197707 0.000267759 18 1 0.001188904 0.000412075 -0.000939119 19 1 -0.003435473 -0.000581724 0.000108381 20 1 -0.003435752 0.000580893 0.000107982 21 1 0.001190906 -0.000412986 -0.000939686 22 1 0.000166465 -0.001435075 0.000679195 23 1 0.000166733 0.001435157 0.000678603 ------------------------------------------------------------------- Cartesian Forces: Max 0.022049241 RMS 0.007155279 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 = 0.000010169 at pt 19 Maximum DWI gradient std dev = 0.004182878 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 = 0.25863 NET REACTION COORDINATE UP TO THIS POINT = 3.88190 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.469363 0.761421 -0.528107 2 6 0 -2.469258 -0.761654 -0.528007 3 6 0 -1.166055 -1.285273 0.087544 4 6 0 -0.921675 -0.671774 1.435708 5 6 0 -0.921802 0.672043 1.435646 6 6 0 -1.166242 1.285324 0.087404 7 6 0 0.002153 0.775732 -0.837409 8 6 0 0.002166 -0.775699 -0.837388 9 6 0 1.347505 -1.140290 -0.231238 10 6 0 1.347520 1.140278 -0.231260 11 8 0 2.057674 -0.000016 0.164268 12 8 0 1.872097 2.209931 0.035400 13 8 0 1.871972 -2.209982 0.035479 14 1 0 -3.354762 1.158535 0.027915 15 1 0 -2.537185 1.142755 -1.580812 16 1 0 -3.354579 -1.158828 0.028097 17 1 0 -2.537058 -1.143138 -1.580659 18 1 0 -1.165604 -2.401959 0.129057 19 1 0 -0.687462 -1.310988 2.292808 20 1 0 -0.687713 1.311385 2.292684 21 1 0 -1.165951 2.402013 0.128734 22 1 0 -0.102311 1.213128 -1.859126 23 1 0 -0.102355 -1.213125 -1.859086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523074 0.000000 3 C 2.503316 1.533434 0.000000 4 C 2.882005 2.501853 1.501215 0.000000 5 C 2.501851 2.882020 2.389168 1.343817 0.000000 6 C 1.533444 2.503337 2.570596 2.389135 1.501207 7 C 2.490835 2.926970 2.543224 2.848823 2.455855 8 C 2.926918 2.490753 1.574771 2.455860 2.848922 9 C 4.274706 3.846962 2.537838 2.854364 3.348553 10 C 3.847109 4.274717 3.507563 3.348367 2.854408 11 O 4.642546 4.642461 3.471339 3.308223 3.308374 12 O 4.611290 5.291040 4.631364 4.250911 3.483053 13 O 5.290941 4.611014 3.176068 3.482986 4.251084 14 H 1.118388 2.186388 3.281188 3.354374 2.852662 15 H 1.121697 2.177105 3.249420 3.873213 3.453991 16 H 2.186396 1.118388 2.192980 2.852650 3.354354 17 H 2.177107 1.121697 2.163967 3.454000 3.873246 18 H 3.484053 2.195871 1.117458 2.181829 3.349045 19 H 3.927799 3.381354 2.256745 1.094564 2.173029 20 H 3.381360 3.927810 3.440071 2.173032 1.094564 21 H 2.195874 3.484064 3.687515 3.349032 2.181840 22 H 2.752923 3.357689 3.341120 3.883316 3.438003 23 H 3.357538 2.752786 2.219467 3.438025 3.883376 6 7 8 9 10 6 C 0.000000 7 C 1.574836 0.000000 8 C 2.543272 1.551431 0.000000 9 C 3.507714 2.418379 1.519960 0.000000 10 C 2.538028 1.519975 2.418333 2.280568 0.000000 11 O 3.471547 2.414604 2.414562 1.400353 1.400369 12 O 3.176335 2.513048 3.629378 3.401510 1.220838 13 O 4.631480 3.629415 2.513014 1.220838 3.401536 14 H 2.192997 3.487722 3.969758 5.240522 4.709455 15 H 2.163967 2.671252 3.268249 4.703664 4.112448 16 H 3.281191 3.969795 3.487634 4.709266 5.240505 17 H 3.249461 3.268344 2.671165 4.112271 4.703703 18 H 3.687518 3.520715 2.223157 2.835020 4.358104 19 H 3.440039 3.824687 3.249653 3.246696 4.064576 20 H 2.256752 3.249665 3.824814 4.064850 3.246806 21 H 1.117453 2.223215 3.520758 4.358319 2.835332 22 H 2.219491 1.116303 2.238369 3.207890 2.181116 23 H 3.341096 2.238370 1.116304 2.181121 3.207875 11 12 13 14 15 11 O 0.000000 12 O 2.221466 0.000000 13 O 2.221491 4.419913 0.000000 14 H 5.536723 5.331561 6.218177 0.000000 15 H 5.046182 4.815887 5.770088 1.804628 0.000000 16 H 5.536594 6.218258 5.331212 2.317363 2.924723 17 H 5.046093 5.770214 4.815559 2.924697 2.285894 18 H 4.019961 5.523217 3.045075 4.180881 4.167720 19 H 3.712829 4.903479 3.529083 4.282846 4.944417 20 H 3.713095 3.529213 4.903774 3.502241 4.295690 21 H 4.020294 3.045544 5.523420 2.519384 2.527559 22 H 3.198653 2.912238 4.382352 3.760631 2.451738 23 H 3.198644 4.382334 2.912228 4.445638 3.399412 16 17 18 19 20 16 H 0.000000 17 H 1.804628 0.000000 18 H 2.519361 2.527577 0.000000 19 H 3.502225 4.295686 2.469950 0.000000 20 H 4.282813 4.944446 4.324186 2.622374 0.000000 21 H 4.180886 4.167739 4.803972 4.324181 2.469992 22 H 4.445788 3.399636 4.260554 4.894090 4.194029 23 H 3.760501 2.451570 2.548831 4.194061 4.894179 21 22 23 21 H 0.000000 22 H 2.548796 0.000000 23 H 4.260503 2.426253 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3050878 0.9029250 0.6721852 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2637121935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000274 0.000000 0.000358 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.154882295467 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.36D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=5.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.01D-08 Max=8.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.49D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.51D-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 0.004854821 0.000074790 0.000507935 2 6 0.004844885 -0.000071128 0.000510655 3 6 0.012877961 0.002440512 -0.009694355 4 6 -0.002493399 0.000011887 -0.002151998 5 6 -0.002489352 -0.000017554 -0.002155567 6 6 0.012904506 -0.002451076 -0.009708298 7 6 -0.007256334 0.000689179 0.012318178 8 6 -0.007246692 -0.000685378 0.012310221 9 6 -0.006070815 -0.000256947 0.005810278 10 6 -0.006077855 0.000259964 0.005814068 11 8 -0.002283681 0.000003410 -0.010325778 12 8 0.000583696 -0.001797516 -0.003372578 13 8 0.000590442 0.001799280 -0.003372000 14 1 0.001556522 0.000043067 0.001669891 15 1 -0.001136394 0.000212874 0.000334875 16 1 0.001554561 -0.000041256 0.001669284 17 1 -0.001136554 -0.000212984 0.000335151 18 1 0.000941297 0.000151027 -0.000714371 19 1 -0.002902000 -0.000339737 0.000014667 20 1 -0.002902018 0.000339123 0.000014034 21 1 0.000943235 -0.000151801 -0.000714951 22 1 0.000171528 -0.001021535 0.000450577 23 1 0.000171642 0.001021798 0.000450083 ------------------------------------------------------------------- Cartesian Forces: Max 0.012904506 RMS 0.004390761 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 = 0.000008436 at pt 33 Maximum DWI gradient std dev = 0.007701029 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 = 0.25808 NET REACTION COORDINATE UP TO THIS POINT = 4.13999 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.463884 0.761560 -0.526989 2 6 0 -2.463792 -0.761788 -0.526886 3 6 0 -1.154713 -1.284241 0.079360 4 6 0 -0.925870 -0.671745 1.433382 5 6 0 -0.925991 0.672007 1.433316 6 6 0 -1.154873 1.284281 0.079206 7 6 0 -0.002769 0.775790 -0.826710 8 6 0 -0.002749 -0.775755 -0.826694 9 6 0 1.341400 -1.140650 -0.224795 10 6 0 1.341408 1.140642 -0.224813 11 8 0 2.056460 -0.000013 0.155419 12 8 0 1.872705 2.208754 0.032478 13 8 0 1.872587 -2.208803 0.032557 14 1 0 -3.336681 1.157933 0.049721 15 1 0 -2.551272 1.146153 -1.576354 16 1 0 -3.336525 -1.158200 0.049893 17 1 0 -2.551149 -1.146537 -1.576197 18 1 0 -1.153996 -2.401594 0.120682 19 1 0 -0.725388 -1.315480 2.295361 20 1 0 -0.725635 1.315870 2.295228 21 1 0 -1.154316 2.401638 0.120351 22 1 0 -0.099205 1.202038 -1.855138 23 1 0 -0.099250 -1.202033 -1.855102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523347 0.000000 3 C 2.503376 1.534334 0.000000 4 C 2.874527 2.493183 1.503628 0.000000 5 C 2.493177 2.874541 2.390066 1.343752 0.000000 6 C 1.534347 2.503400 2.568523 2.390037 1.503623 7 C 2.479339 2.917306 2.528174 2.838219 2.443527 8 C 2.917249 2.479276 1.551294 2.443545 2.838315 9 C 4.264963 3.835920 2.518672 2.847795 3.343070 10 C 3.836048 4.264977 3.493308 3.342889 2.847825 11 O 4.634565 4.634493 3.459286 3.313414 3.313555 12 O 4.605799 5.286039 4.622605 4.253450 3.486638 13 O 5.285937 4.605542 3.165684 3.486578 4.253614 14 H 1.118696 2.186261 3.275070 3.327800 2.821682 15 H 1.121033 2.179283 3.255547 3.873654 3.453182 16 H 2.186269 1.118696 2.185648 2.821690 3.327790 17 H 2.179285 1.121034 2.170222 3.453190 3.873681 18 H 3.484369 2.196332 1.118116 2.183483 3.349927 19 H 3.911793 3.360610 2.257422 1.094347 2.175653 20 H 3.360607 3.911799 3.443074 2.175657 1.094347 21 H 2.196332 3.484380 3.686107 3.349913 2.183491 22 H 2.747674 3.348453 3.322344 3.874120 3.431973 23 H 3.348294 2.747551 2.205200 3.432002 3.874173 6 7 8 9 10 6 C 0.000000 7 C 1.551319 0.000000 8 C 2.528200 1.551544 0.000000 9 C 3.493435 2.416988 1.517290 0.000000 10 C 2.518825 1.517303 2.416939 2.281291 0.000000 11 O 3.459463 2.409745 2.409702 1.398902 1.398917 12 O 3.165922 2.511771 3.628057 3.401026 1.220385 13 O 4.622697 3.628098 2.511738 1.220386 3.401054 14 H 2.185662 3.468304 3.952512 5.219510 4.686170 15 H 2.170227 2.682164 3.278824 4.712650 4.120637 16 H 3.275085 3.952554 3.468246 4.686016 5.219501 17 H 3.255583 3.278919 2.682084 4.120468 4.712688 18 H 3.686108 3.509792 2.205956 2.817150 4.346704 19 H 3.443045 3.826606 3.249728 3.263949 4.081109 20 H 2.257431 3.249726 3.826729 4.081377 3.264043 21 H 1.118114 2.205984 3.509818 4.346898 2.817425 22 H 2.205196 1.117431 2.231293 3.197115 2.176487 23 H 3.322296 2.231296 1.117430 2.176497 3.197103 11 12 13 14 15 11 O 0.000000 12 O 2.219805 0.000000 13 O 2.219832 4.417557 0.000000 14 H 5.517064 5.314342 6.202555 0.000000 15 H 5.054101 4.825871 5.780559 1.805858 0.000000 16 H 5.516958 6.202642 5.314030 2.316133 2.927686 17 H 5.054016 5.780683 4.825551 2.927670 2.292690 18 H 4.009467 5.515796 3.033997 4.176049 4.173586 19 H 3.748131 4.928586 3.559183 4.240228 4.937982 20 H 3.748385 3.559305 4.928870 3.447435 4.283795 21 H 4.009768 3.034432 5.515978 2.512869 2.531114 22 H 3.183419 2.909467 4.368660 3.756553 2.468497 23 H 3.183415 4.368642 2.909465 4.436074 3.406478 16 17 18 19 20 16 H 0.000000 17 H 1.805857 0.000000 18 H 2.512861 2.531127 0.000000 19 H 3.447448 4.283796 2.468314 0.000000 20 H 4.240200 4.938003 4.328011 2.631350 0.000000 21 H 4.176056 4.173603 4.803231 4.328003 2.468349 22 H 4.436227 3.406706 4.242949 4.894553 4.198918 23 H 3.756445 2.468335 2.540700 4.198960 4.894633 21 22 23 21 H 0.000000 22 H 2.540641 0.000000 23 H 4.242879 2.404071 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3085622 0.9067290 0.6737725 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7880512870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000383 0.000000 0.000483 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.157170577904 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.41D-08 Max=9.16D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.44D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=1.61D-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 0.003277866 0.000199723 0.001063454 2 6 0.003269353 -0.000195922 0.001065792 3 6 0.004931304 -0.000548833 -0.003270914 4 6 -0.003595204 -0.000203118 -0.001055735 5 6 -0.003590351 0.000197622 -0.001059120 6 6 0.004944655 0.000543245 -0.003276632 7 6 -0.000875222 -0.000471443 0.004547028 8 6 -0.000876302 0.000469568 0.004547033 9 6 -0.003183269 -0.000317215 0.003983109 10 6 -0.003187355 0.000319608 0.003986298 11 8 -0.000341247 0.000002910 -0.007644699 12 8 0.000600168 -0.000742048 -0.002550312 13 8 0.000606761 0.000745300 -0.002550292 14 1 0.000964565 -0.000149525 0.001013783 15 1 -0.000680470 0.000163347 0.000369733 16 1 0.000962875 0.000150979 0.001013483 17 1 -0.000680837 -0.000163293 0.000369906 18 1 0.000560609 -0.000055991 -0.000377578 19 1 -0.002061499 0.000010027 -0.000086554 20 1 -0.002061075 -0.000010499 -0.000087155 21 1 0.000562113 0.000055568 -0.000377903 22 1 0.000226412 -0.000486318 0.000188659 23 1 0.000226147 0.000486308 0.000188617 ------------------------------------------------------------------- Cartesian Forces: Max 0.007644699 RMS 0.002109267 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 = 0.000004322 at pt 33 Maximum DWI gradient std dev = 0.015619543 at pt 37 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 = 0.25594 NET REACTION COORDINATE UP TO THIS POINT = 4.39592 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.457998 0.761969 -0.523806 2 6 0 -2.457924 -0.762186 -0.523697 3 6 0 -1.147240 -1.286572 0.075076 4 6 0 -0.936705 -0.671867 1.431813 5 6 0 -0.936812 0.672115 1.431739 6 6 0 -1.147375 1.286602 0.074913 7 6 0 -0.002299 0.775022 -0.820446 8 6 0 -0.002285 -0.774996 -0.820426 9 6 0 1.337382 -1.141258 -0.218148 10 6 0 1.337385 1.141254 -0.218160 11 8 0 2.058481 -0.000009 0.143870 12 8 0 1.874144 2.208589 0.028651 13 8 0 1.874040 -2.208630 0.028730 14 1 0 -3.320478 1.153982 0.072092 15 1 0 -2.564812 1.150292 -1.569176 16 1 0 -3.320356 -1.154210 0.072263 17 1 0 -2.564706 -1.150671 -1.569011 18 1 0 -1.142678 -2.404189 0.114167 19 1 0 -0.772800 -1.316924 2.300412 20 1 0 -0.773027 1.317300 2.300266 21 1 0 -1.142960 2.404224 0.113831 22 1 0 -0.092633 1.194802 -1.852765 23 1 0 -0.092690 -1.194808 -1.852723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524155 0.000000 3 C 2.504648 1.533428 0.000000 4 C 2.862632 2.479170 1.504301 0.000000 5 C 2.479160 2.862644 2.391918 1.343982 0.000000 6 C 1.533439 2.504677 2.573174 2.391895 1.504297 7 C 2.473585 2.912244 2.522503 2.835361 2.440542 8 C 2.912176 2.473535 1.540959 2.440564 2.835440 9 C 4.256831 3.826409 2.506081 2.848538 3.344012 10 C 3.826513 4.256854 3.486214 3.343846 2.848549 11 O 4.628712 4.628658 3.454942 3.328863 3.328985 12 O 4.600584 5.281800 4.620289 4.262249 3.497268 13 O 5.281695 4.600357 3.159189 3.497223 4.262396 14 H 1.119215 2.184186 3.267916 3.296201 2.786162 15 H 1.120269 2.182206 3.263645 3.870003 3.447394 16 H 2.184193 1.119214 2.177145 2.786184 3.296198 17 H 2.182208 1.120270 2.175018 3.447403 3.870025 18 H 3.487353 2.198389 1.118310 2.186219 3.352913 19 H 3.890745 3.335112 2.256823 1.094271 2.176642 20 H 3.335101 3.890746 3.445527 2.176646 1.094270 21 H 2.198388 3.487367 3.691002 3.352902 2.186225 22 H 2.747440 3.345269 3.314511 3.871093 3.431299 23 H 3.345097 2.747327 2.199297 3.431327 3.871129 6 7 8 9 10 6 C 0.000000 7 C 1.540968 0.000000 8 C 2.522508 1.550018 0.000000 9 C 3.486317 2.414464 1.513802 0.000000 10 C 2.506202 1.513812 2.414426 2.282513 0.000000 11 O 3.455088 2.403620 2.403586 1.397673 1.397686 12 O 3.159395 2.509406 3.625424 3.401544 1.219931 13 O 4.620360 3.625456 2.509376 1.219932 3.401570 14 H 2.177148 3.456957 3.940552 5.200772 4.666915 15 H 2.175026 2.695904 3.291489 4.722668 4.129463 16 H 3.267938 3.940605 3.456919 4.666801 5.200774 17 H 3.263681 3.291591 2.695833 4.129312 4.722714 18 H 3.691003 3.504476 2.197324 2.802878 4.339507 19 H 3.445505 3.835319 3.259910 3.290421 4.103502 20 H 2.256828 3.259897 3.835422 4.103748 3.290486 21 H 1.118309 2.197336 3.504485 4.339672 2.803109 22 H 2.199284 1.118060 2.225756 3.189686 2.172498 23 H 3.314443 2.225757 1.118058 2.172512 3.189686 11 12 13 14 15 11 O 0.000000 12 O 2.219270 0.000000 13 O 2.219298 4.417219 0.000000 14 H 5.501822 5.300772 6.188058 0.000000 15 H 5.062860 4.835016 5.791292 1.806877 0.000000 16 H 5.501745 6.188146 5.300514 2.308192 2.928463 17 H 5.062790 5.791420 4.834720 2.928453 2.300963 18 H 4.003546 5.512373 3.024257 4.171950 4.182158 19 H 3.794877 4.959482 3.600200 4.190639 4.926680 20 H 3.795100 3.600298 4.959740 3.388353 4.267430 21 H 4.003806 3.024640 5.512528 2.511261 2.535059 22 H 3.168819 2.904428 4.357887 3.758420 2.488789 23 H 3.168827 4.357880 2.904432 4.431743 3.419251 16 17 18 19 20 16 H 0.000000 17 H 1.806876 0.000000 18 H 2.511272 2.535066 0.000000 19 H 3.388387 4.267436 2.469539 0.000000 20 H 4.190614 4.926693 4.331877 2.634225 0.000000 21 H 4.171958 4.182177 4.808414 4.331871 2.469565 22 H 4.431905 3.419489 4.233693 4.901049 4.210179 23 H 3.758330 2.488635 2.536481 4.210225 4.901108 21 22 23 21 H 0.000000 22 H 2.536413 0.000000 23 H 4.233608 2.389610 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3100961 0.9086284 0.6741588 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0435544930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000536 0.000000 0.000612 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158295018182 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.48D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.32D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=1.63D-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 0.001162641 0.000180542 0.001020073 2 6 0.001157489 -0.000176666 0.001021742 3 6 0.001347556 -0.000847366 -0.000483685 4 6 -0.003894215 -0.000238550 0.000167139 5 6 -0.003889564 0.000234150 0.000165192 6 6 0.001353979 0.000845136 -0.000485218 7 6 0.000644790 -0.000187682 0.001076362 8 6 0.000642237 0.000183887 0.001078934 9 6 -0.000166133 -0.000197445 0.001343959 10 6 -0.000167000 0.000198428 0.001344519 11 8 0.001695275 0.000001586 -0.004276147 12 8 0.000702858 0.000166216 -0.001395852 13 8 0.000709416 -0.000162440 -0.001396596 14 1 0.000359589 -0.000130196 0.000348534 15 1 -0.000240423 0.000042929 0.000262443 16 1 0.000358827 0.000131169 0.000348712 17 1 -0.000241024 -0.000042721 0.000262653 18 1 0.000209697 -0.000061624 -0.000090793 19 1 -0.001142506 0.000220470 -0.000172773 20 1 -0.001141701 -0.000220771 -0.000172911 21 1 0.000210630 0.000061429 -0.000090788 22 1 0.000163954 -0.000095014 0.000062133 23 1 0.000163629 0.000094532 0.000062369 ------------------------------------------------------------------- Cartesian Forces: Max 0.004276147 RMS 0.001061028 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 = 0.000000379 at pt 21 Maximum DWI gradient std dev = 0.029892143 at pt 37 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 = 0.25233 NET REACTION COORDINATE UP TO THIS POINT = 4.64826 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455210 0.762394 -0.520545 2 6 0 -2.455155 -0.762593 -0.520429 3 6 0 -1.143861 -1.288767 0.074524 4 6 0 -0.954023 -0.671955 1.433230 5 6 0 -0.954110 0.672186 1.433152 6 6 0 -1.143971 1.288790 0.074357 7 6 0 0.000303 0.774630 -0.816083 8 6 0 0.000309 -0.774620 -0.816052 9 6 0 1.339473 -1.141634 -0.216023 10 6 0 1.339473 1.141632 -0.216039 11 8 0 2.066351 -0.000005 0.132032 12 8 0 1.877117 2.209659 0.024991 13 8 0 1.877037 -2.209688 0.025066 14 1 0 -3.312952 1.151239 0.084570 15 1 0 -2.572031 1.152229 -1.563658 16 1 0 -3.312856 -1.151418 0.084756 17 1 0 -2.571959 -1.152597 -1.563482 18 1 0 -1.136016 -2.406395 0.112256 19 1 0 -0.818120 -1.316084 2.307008 20 1 0 -0.818305 1.316440 2.306851 21 1 0 -1.136254 2.406423 0.111924 22 1 0 -0.087303 1.192513 -1.849821 23 1 0 -0.087369 -1.192547 -1.849764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524987 0.000000 3 C 2.506193 1.533075 0.000000 4 C 2.850992 2.465441 1.504187 0.000000 5 C 2.465434 2.851001 2.393160 1.344142 0.000000 6 C 1.533084 2.506221 2.577557 2.393145 1.504184 7 C 2.473264 2.911999 2.521884 2.839500 2.445497 8 C 2.911925 2.473224 1.538375 2.445519 2.839557 9 C 4.256486 3.825642 2.504599 2.863697 3.357119 10 C 3.825724 4.256516 3.486863 3.356980 2.863692 11 O 4.631589 4.631551 3.459722 3.356679 3.356775 12 O 4.600135 5.282078 4.622527 4.278107 3.516047 13 O 5.281981 4.599949 3.158539 3.516027 4.278235 14 H 1.119413 2.182794 3.264764 3.272226 2.759039 15 H 1.119689 2.183696 3.268298 3.863539 3.439328 16 H 2.182802 1.119413 2.173363 2.759051 3.272214 17 H 2.183699 1.119690 2.177399 3.439334 3.863558 18 H 3.490262 2.200569 1.118292 2.187778 3.354924 19 H 3.872362 3.313704 2.256289 1.094010 2.176083 20 H 3.313697 3.872359 3.446212 2.176086 1.094009 21 H 2.200566 3.490277 3.695387 3.354917 2.187783 22 H 2.749357 3.346109 3.313031 3.873742 3.435114 23 H 3.345936 2.749255 2.197344 3.435136 3.873759 6 7 8 9 10 6 C 0.000000 7 C 1.538378 0.000000 8 C 2.521877 1.549250 0.000000 9 C 3.486943 2.413610 1.512645 0.000000 10 C 2.504692 1.512654 2.413586 2.283265 0.000000 11 O 3.459839 2.401570 2.401546 1.397430 1.397440 12 O 3.158704 2.507817 3.624319 3.402692 1.219770 13 O 4.622582 3.624337 2.507790 1.219770 3.402712 14 H 2.173362 3.454080 3.936718 5.195447 4.662136 15 H 2.177405 2.705245 3.299787 4.730516 4.137155 16 H 3.264780 3.936774 3.454054 4.662052 5.195452 17 H 3.268338 3.299900 2.705195 4.137035 4.730580 18 H 3.695388 3.503134 2.194465 2.799184 4.338700 19 H 3.446198 3.846375 3.273609 3.324354 4.130538 20 H 2.256292 3.273591 3.846451 4.130742 3.324385 21 H 1.118290 2.194472 3.503134 4.338833 2.799371 22 H 2.197334 1.118443 2.223953 3.186412 2.169683 23 H 3.312957 2.223953 1.118441 2.169696 3.186428 11 12 13 14 15 11 O 0.000000 12 O 2.220333 0.000000 13 O 2.220356 4.419347 0.000000 14 H 5.501319 5.297227 6.183474 0.000000 15 H 5.071251 4.841165 5.798339 1.807103 0.000000 16 H 5.501259 6.183545 5.297026 2.302657 2.927948 17 H 5.071208 5.798473 4.840918 2.927936 2.304826 18 H 4.005778 5.513124 3.020725 4.170920 4.187437 19 H 3.844835 4.990268 3.642754 4.153444 4.914349 20 H 3.845010 3.642805 4.990490 3.345009 4.252453 21 H 4.005992 3.021039 5.513252 2.512817 2.538116 22 H 3.160390 2.899733 4.353023 3.761434 2.501477 23 H 3.160409 4.353035 2.899734 4.431632 3.428319 16 17 18 19 20 16 H 0.000000 17 H 1.807102 0.000000 18 H 2.512838 2.538117 0.000000 19 H 3.345030 4.252455 2.471188 0.000000 20 H 4.153410 4.914359 4.333207 2.632524 0.000000 21 H 4.170919 4.187464 4.812817 4.333204 2.471205 22 H 4.431793 3.428564 4.231038 4.909825 4.222279 23 H 3.761359 2.501348 2.534287 4.222324 4.909861 21 22 23 21 H 0.000000 22 H 2.534230 0.000000 23 H 4.230953 2.385060 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098418 0.9067720 0.6726444 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9041846766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000660 0.000000 0.000533 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158890313927 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=7.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.21D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.74D-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 0.000169858 0.000068831 0.000276300 2 6 0.000166857 -0.000065363 0.000277404 3 6 0.000261772 -0.000179033 0.000236363 4 6 -0.002986753 -0.000133413 0.000630255 5 6 -0.002983344 0.000130453 0.000629336 6 6 0.000265722 0.000177953 0.000236171 7 6 0.000414862 -0.000058699 0.000853695 8 6 0.000413843 0.000055702 0.000855629 9 6 0.000747270 -0.000018486 0.000009507 10 6 0.000746940 0.000018464 0.000008313 11 8 0.002098166 0.000000745 -0.002658502 12 8 0.000834659 0.000219783 -0.000775360 13 8 0.000840760 -0.000217262 -0.000776070 14 1 0.000068751 -0.000025408 0.000071980 15 1 -0.000052758 0.000005740 0.000068091 16 1 0.000068508 0.000026118 0.000072206 17 1 -0.000053283 -0.000005498 0.000068343 18 1 0.000054405 -0.000007413 0.000004557 19 1 -0.000610167 0.000134102 -0.000105546 20 1 -0.000609452 -0.000134162 -0.000105337 21 1 0.000055036 0.000007296 0.000004667 22 1 0.000044198 -0.000022616 0.000058897 23 1 0.000044150 0.000022167 0.000059101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002986753 RMS 0.000733654 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 = 0.000000118 at pt 35 Maximum DWI gradient std dev = 0.031686713 at pt 35 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 = 0.25340 NET REACTION COORDINATE UP TO THIS POINT = 4.90166 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454618 0.762637 -0.520579 2 6 0 -2.454580 -0.762814 -0.520458 3 6 0 -1.143783 -1.289282 0.076685 4 6 0 -0.971926 -0.671971 1.437325 5 6 0 -0.971994 0.672187 1.437243 6 6 0 -1.143871 1.289299 0.076519 7 6 0 0.002239 0.774365 -0.809706 8 6 0 0.002241 -0.774374 -0.809664 9 6 0 1.344260 -1.141742 -0.216790 10 6 0 1.344257 1.141739 -0.216814 11 8 0 2.076842 -0.000002 0.119437 12 8 0 1.881831 2.210406 0.021419 13 8 0 1.881780 -2.210425 0.021492 14 1 0 -3.311880 1.150620 0.085894 15 1 0 -2.572572 1.152912 -1.563104 16 1 0 -3.311803 -1.150751 0.086098 17 1 0 -2.572537 -1.153263 -1.562918 18 1 0 -1.134275 -2.406887 0.113835 19 1 0 -0.855131 -1.315755 2.313852 20 1 0 -0.855273 1.316092 2.313690 21 1 0 -1.134469 2.406910 0.113512 22 1 0 -0.085832 1.190914 -1.844408 23 1 0 -0.085897 -1.190979 -1.844336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525451 0.000000 3 C 2.507067 1.533603 0.000000 4 C 2.844269 2.457525 1.503977 0.000000 5 C 2.457525 2.844272 2.393321 1.344158 0.000000 6 C 1.533610 2.507091 2.578581 2.393311 1.503975 7 C 2.473839 2.912481 2.521447 2.844298 2.451193 8 C 2.912410 2.473811 1.537568 2.451213 2.844338 9 C 4.260332 3.829750 2.509632 2.884700 3.375084 10 C 3.829810 4.260362 3.490895 3.374970 2.884684 11 O 4.639544 4.639518 3.469365 3.388710 3.388782 12 O 4.603758 5.285652 4.626576 4.296139 3.537653 13 O 5.285574 4.603619 3.163160 3.537663 4.296257 14 H 1.119481 2.182625 3.264023 3.259385 2.744105 15 H 1.119413 2.184271 3.270269 3.859384 3.434390 16 H 2.182631 1.119480 2.172461 2.744097 3.259356 17 H 2.184273 1.119414 2.179022 3.434392 3.859400 18 H 3.491658 2.201933 1.118263 2.188130 3.355360 19 H 3.861615 3.301105 2.255867 1.093800 2.175778 20 H 3.301106 3.861609 3.446070 2.175780 1.093799 21 H 2.201931 3.491670 3.696387 3.355355 2.188133 22 H 2.747197 3.343779 3.310775 3.876245 3.438546 23 H 3.343619 2.747114 2.195247 3.438563 3.876250 6 7 8 9 10 6 C 0.000000 7 C 1.537569 0.000000 8 C 2.521435 1.548739 0.000000 9 C 3.490958 2.413304 1.512440 0.000000 10 C 2.509701 1.512447 2.413290 2.283481 0.000000 11 O 3.469456 2.401442 2.401427 1.397604 1.397611 12 O 3.163280 2.507159 3.623874 3.403325 1.219749 13 O 4.626625 3.623884 2.507136 1.219750 3.403340 14 H 2.172460 3.453556 3.935863 5.198671 4.665975 15 H 2.179026 2.709347 3.303296 4.734931 4.141760 16 H 3.264026 3.935913 3.453539 4.665912 5.198669 17 H 3.270313 3.303415 2.709323 4.141677 4.735009 18 H 3.696387 3.502137 2.193085 2.802328 4.341106 19 H 3.446061 3.854906 3.283981 3.357343 4.157025 20 H 2.255868 3.283960 3.854959 4.157189 3.357348 21 H 1.118263 2.193089 3.502132 4.341213 2.802473 22 H 2.195242 1.118874 2.222793 3.183644 2.167173 23 H 3.310706 2.222792 1.118872 2.167183 3.183668 11 12 13 14 15 11 O 0.000000 12 O 2.221157 0.000000 13 O 2.221174 4.420831 0.000000 14 H 5.510297 5.301125 6.186669 0.000000 15 H 5.077126 4.844658 5.802089 1.807146 0.000000 16 H 5.510247 6.186710 5.300979 2.301371 2.928002 17 H 5.077111 5.802222 4.844469 2.927983 2.306175 18 H 4.013029 5.515871 3.023857 4.171163 4.189630 19 H 3.891417 5.017969 3.680493 4.133088 4.906599 20 H 3.891547 3.680494 5.018162 3.320448 4.243263 21 H 4.013200 3.024096 5.515978 2.513990 2.540019 22 H 3.154699 2.896959 4.349964 3.759664 2.502888 23 H 3.154722 4.349990 2.896953 4.428977 3.428771 16 17 18 19 20 16 H 0.000000 17 H 1.807145 0.000000 18 H 2.514015 2.540014 0.000000 19 H 3.320444 4.243257 2.471551 0.000000 20 H 4.133040 4.906607 4.333333 2.631847 0.000000 21 H 4.171149 4.189665 4.813798 4.333331 2.471562 22 H 4.429123 3.429009 4.228253 4.915927 4.230542 23 H 3.759609 2.502798 2.532186 4.230581 4.915946 21 22 23 21 H 0.000000 22 H 2.532141 0.000000 23 H 4.228177 2.381893 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3093976 0.9028066 0.6703322 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6069676831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000667 0.000000 0.000351 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159298511512 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=5.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.59D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.15D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043144 0.000021507 -0.000207365 2 6 0.000041327 -0.000018659 -0.000206836 3 6 -0.000127878 -0.000005007 0.000441887 4 6 -0.002086709 -0.000062759 0.000635780 5 6 -0.002084642 0.000060917 0.000635427 6 6 -0.000125354 0.000004477 0.000442089 7 6 0.000173563 -0.000028407 0.000916267 8 6 0.000173241 0.000026200 0.000917544 9 6 0.000618114 0.000011459 -0.000112645 10 6 0.000617640 -0.000011797 -0.000113863 11 8 0.001663578 0.000000392 -0.002180139 12 8 0.000879800 0.000055813 -0.000606986 13 8 0.000884724 -0.000054402 -0.000607237 14 1 -0.000009654 -0.000002079 -0.000031842 15 1 0.000023588 0.000004846 -0.000016565 16 1 -0.000009816 0.000002554 -0.000031687 17 1 0.000023238 -0.000004642 -0.000016464 18 1 -0.000000767 0.000002688 0.000032376 19 1 -0.000351897 0.000058831 -0.000027812 20 1 -0.000351454 -0.000058849 -0.000027606 21 1 -0.000000321 -0.000002754 0.000032488 22 1 0.000003244 -0.000016624 0.000066527 23 1 0.000003290 0.000016297 0.000066663 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180139 RMS 0.000572979 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 = 0.000000047 at pt 71 Maximum DWI gradient std dev = 0.020780336 at pt 35 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 = 0.25688 NET REACTION COORDINATE UP TO THIS POINT = 5.15854 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454161 0.762778 -0.523439 2 6 0 -2.454135 -0.762931 -0.523315 3 6 0 -1.145603 -1.289372 0.080549 4 6 0 -0.988446 -0.671961 1.442647 5 6 0 -0.988498 0.672164 1.442564 6 6 0 -1.145672 1.289386 0.080385 7 6 0 0.003079 0.774251 -0.801490 8 6 0 0.003078 -0.774277 -0.801438 9 6 0 1.348833 -1.141870 -0.217699 10 6 0 1.348827 1.141863 -0.217734 11 8 0 2.087246 0.000000 0.105759 12 8 0 1.887787 2.210508 0.017478 13 8 0 1.887766 -2.210520 0.017551 14 1 0 -3.313823 1.150556 0.079787 15 1 0 -2.567929 1.153239 -1.566257 16 1 0 -3.313761 -1.150646 0.080003 17 1 0 -2.567923 -1.153568 -1.566065 18 1 0 -1.135503 -2.406949 0.117666 19 1 0 -0.885062 -1.315649 2.320812 20 1 0 -0.885170 1.315969 2.320650 21 1 0 -1.135656 2.406968 0.117352 22 1 0 -0.086345 1.189204 -1.837216 23 1 0 -0.086403 -1.189299 -1.837131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525710 0.000000 3 C 2.507677 1.534290 0.000000 4 C 2.841178 2.453880 1.503730 0.000000 5 C 2.453884 2.841174 2.393196 1.344125 0.000000 6 C 1.534295 2.507695 2.578757 2.393190 1.503729 7 C 2.472948 2.911737 2.521111 2.847946 2.455488 8 C 2.911674 2.472929 1.537105 2.455505 2.847975 9 C 4.264261 3.834001 2.516530 2.905243 3.392685 10 C 3.834042 4.264287 3.496006 3.392589 2.905219 11 O 4.647805 4.647789 3.480579 3.420333 3.420388 12 O 4.608798 5.290188 4.631910 4.314214 3.559549 13 O 5.290132 4.608704 3.170774 3.559586 4.314327 14 H 1.119497 2.182712 3.264112 3.253665 2.737363 15 H 1.119318 2.184580 3.271289 3.857412 3.432061 16 H 2.182716 1.119497 2.172592 2.737340 3.253622 17 H 2.184582 1.119318 2.180086 3.432061 3.857426 18 H 3.492426 2.202825 1.118239 2.188009 3.355279 19 H 3.856384 3.294927 2.255516 1.093708 2.175642 20 H 3.294934 3.856373 3.445820 2.175643 1.093708 21 H 2.202823 3.492435 3.696536 3.355276 2.188010 22 H 2.741241 3.338203 3.308049 3.877528 3.440664 23 H 3.338063 2.741178 2.193038 3.440677 3.877528 6 7 8 9 10 6 C 0.000000 7 C 1.537105 0.000000 8 C 2.521099 1.548528 0.000000 9 C 3.496057 2.413169 1.512261 0.000000 10 C 2.516577 1.512266 2.413161 2.283733 0.000000 11 O 3.480648 2.401315 2.401305 1.397764 1.397769 12 O 3.170851 2.507123 3.623768 3.403559 1.219756 13 O 4.631957 3.623773 2.507106 1.219756 3.403569 14 H 2.172592 3.452549 3.934892 5.204237 4.672141 15 H 2.180088 2.708982 3.303082 4.735733 4.142418 16 H 3.264103 3.934931 3.452538 4.672098 5.204227 17 H 3.271334 3.303198 2.708979 4.142368 4.735814 18 H 3.696536 3.501606 2.192427 2.807993 4.344934 19 H 3.445815 3.860731 3.290946 3.385931 4.180172 20 H 2.255516 3.290926 3.860770 4.180306 3.385918 21 H 1.118238 2.192430 3.501601 4.345019 2.808100 22 H 2.193035 1.119336 2.221731 3.180640 2.164413 23 H 3.307989 2.221731 1.119335 2.164420 3.180668 11 12 13 14 15 11 O 0.000000 12 O 2.221243 0.000000 13 O 2.221255 4.421027 0.000000 14 H 5.522318 5.308873 6.193322 0.000000 15 H 5.079001 4.845559 5.803149 1.807160 0.000000 16 H 5.522276 6.193333 5.308777 2.301202 2.928195 17 H 5.079007 5.803273 4.845426 2.928172 2.306808 18 H 4.022394 5.520075 3.031297 4.171613 4.190749 19 H 3.933447 5.042601 3.714079 4.123499 4.902730 20 H 3.933544 3.714039 5.042773 3.308653 4.238656 21 H 4.022527 3.031465 5.520166 2.514835 2.541217 22 H 3.148627 2.894849 4.346883 3.754066 2.496592 23 H 3.148651 4.346917 2.894837 4.423317 3.423277 16 17 18 19 20 16 H 0.000000 17 H 1.807159 0.000000 18 H 2.514860 2.541208 0.000000 19 H 3.308630 4.238645 2.471338 0.000000 20 H 4.123438 4.902737 4.333119 2.631619 0.000000 21 H 4.171589 4.190788 4.813917 4.333118 2.471344 22 H 4.423443 3.423498 4.225471 4.919496 4.235804 23 H 3.754030 2.496537 2.530714 4.235837 4.919506 21 22 23 21 H 0.000000 22 H 2.530680 0.000000 23 H 4.225408 2.378502 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3090220 0.8984040 0.6679654 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2937585691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000582 0.000000 0.000221 Rot= 1.000000 0.000000 0.000150 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159612539479 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.65D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.33D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=1.85D-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 0.000063896 0.000013317 -0.000347553 2 6 0.000062881 -0.000011220 -0.000347470 3 6 -0.000225976 0.000008669 0.000445433 4 6 -0.001491488 -0.000031700 0.000534418 5 6 -0.001490277 0.000030591 0.000534323 6 6 -0.000224376 -0.000008929 0.000445697 7 6 0.000059467 -0.000011444 0.000835182 8 6 0.000059398 0.000009892 0.000835993 9 6 0.000437958 0.000014054 -0.000062719 10 6 0.000437460 -0.000014470 -0.000063602 11 8 0.001170402 0.000000200 -0.001774553 12 8 0.000780018 -0.000023584 -0.000523718 13 8 0.000783456 0.000024461 -0.000523628 14 1 -0.000016730 -0.000000657 -0.000069401 15 1 0.000051377 0.000000502 -0.000028291 16 1 -0.000016854 0.000000942 -0.000069341 17 1 0.000051192 -0.000000336 -0.000028312 18 1 -0.000016603 0.000002303 0.000037240 19 1 -0.000222951 0.000028566 0.000004257 20 1 -0.000222709 -0.000028593 0.000004384 21 1 -0.000016298 -0.000002338 0.000037327 22 1 -0.000006647 -0.000013559 0.000062128 23 1 -0.000006595 0.000013332 0.000062206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774553 RMS 0.000450162 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 = 0.000000031 at pt 47 Maximum DWI gradient std dev = 0.013814330 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25821 NET REACTION COORDINATE UP TO THIS POINT = 5.41675 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453379 0.762880 -0.527676 2 6 0 -2.453362 -0.763012 -0.527554 3 6 0 -1.148199 -1.289441 0.085241 4 6 0 -1.003977 -0.671942 1.448438 5 6 0 -1.004018 0.672135 1.448356 6 6 0 -1.148253 1.289453 0.085079 7 6 0 0.003313 0.774235 -0.792406 8 6 0 0.003313 -0.774277 -0.792347 9 6 0 1.352947 -1.142038 -0.218391 10 6 0 1.352937 1.142028 -0.218434 11 8 0 2.096909 0.000002 0.091939 12 8 0 1.894293 2.210283 0.013073 13 8 0 1.894297 -2.210290 0.013147 14 1 0 -3.316868 1.150654 0.070013 15 1 0 -2.560385 1.153380 -1.571172 16 1 0 -3.316820 -1.150712 0.070231 17 1 0 -2.560397 -1.153685 -1.570982 18 1 0 -1.138004 -2.406983 0.122621 19 1 0 -0.911210 -1.315548 2.327815 20 1 0 -0.911293 1.315855 2.327654 21 1 0 -1.138121 2.407000 0.122316 22 1 0 -0.087677 1.187430 -1.829208 23 1 0 -0.087728 -1.187551 -1.829113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525892 0.000000 3 C 2.508223 1.534958 0.000000 4 C 2.839807 2.452255 1.503466 0.000000 5 C 2.452261 2.839800 2.393042 1.344077 0.000000 6 C 1.534961 2.508236 2.578894 2.393039 1.503465 7 C 2.470941 2.910074 2.520913 2.850867 2.458893 8 C 2.910023 2.470930 1.536729 2.458907 2.850889 9 C 4.267609 3.837608 2.523818 2.924791 3.409480 10 C 3.837633 4.267628 3.501420 3.409398 2.924761 11 O 4.655215 4.655205 3.491910 3.450665 3.450707 12 O 4.614070 5.294797 4.637891 4.332143 3.581361 13 O 5.294763 4.614013 3.179614 3.581420 4.332254 14 H 1.119471 2.182853 3.264570 3.251365 2.734608 15 H 1.119296 2.184754 3.271902 3.856455 3.430951 16 H 2.182855 1.119471 2.173105 2.734578 3.251315 17 H 2.184756 1.119296 2.180780 3.430949 3.856466 18 H 3.493012 2.203528 1.118214 2.187720 3.355070 19 H 3.853827 3.291909 2.255213 1.093682 2.175533 20 H 3.291918 3.853813 3.445593 2.175534 1.093681 21 H 2.203526 3.493018 3.696641 3.355068 2.187721 22 H 2.733271 3.330915 3.305255 3.878122 3.442039 23 H 3.330798 2.733224 2.190828 3.442049 3.878120 6 7 8 9 10 6 C 0.000000 7 C 1.536729 0.000000 8 C 2.520905 1.548511 0.000000 9 C 3.501463 2.413111 1.512014 0.000000 10 C 2.523847 1.512018 2.413107 2.284066 0.000000 11 O 3.491963 2.400967 2.400961 1.397869 1.397873 12 O 3.179654 2.507356 3.623824 3.403628 1.219767 13 O 4.637940 3.623827 2.507345 1.219767 3.403635 14 H 2.173105 3.450951 3.933526 5.210258 4.678713 15 H 2.180780 2.706063 3.300754 4.734251 4.140546 16 H 3.264554 3.933554 3.450945 4.678686 5.210241 17 H 3.271943 3.300858 2.706073 4.140519 4.734328 18 H 3.696641 3.501432 2.192146 2.814465 4.349320 19 H 3.445589 3.865142 3.296170 3.411698 4.201122 20 H 2.255214 3.296154 3.865173 4.201234 3.411674 21 H 1.118213 2.192148 3.501429 4.349388 2.814540 22 H 2.190827 1.119807 2.220733 3.177507 2.161486 23 H 3.305207 2.220732 1.119807 2.161490 3.177536 11 12 13 14 15 11 O 0.000000 12 O 2.220949 0.000000 13 O 2.220957 4.420572 0.000000 14 H 5.534751 5.318107 6.201244 0.000000 15 H 5.078051 4.844691 5.802460 1.807143 0.000000 16 H 5.534715 6.201230 5.318055 2.301366 2.928350 17 H 5.078070 5.802566 4.844603 2.928326 2.307065 18 H 4.032267 5.525032 3.040646 4.172169 4.191454 19 H 3.972228 5.065606 3.745547 4.119103 4.900764 20 H 3.972300 3.745478 5.065765 3.303184 4.236360 21 H 4.032367 3.040751 5.525110 2.515569 2.542106 22 H 3.142166 2.892824 4.343616 3.746474 2.486368 23 H 3.142191 4.343654 2.892809 4.416019 3.414751 16 17 18 19 20 16 H 0.000000 17 H 1.807142 0.000000 18 H 2.515591 2.542095 0.000000 19 H 3.303153 4.236347 2.470941 0.000000 20 H 4.119038 4.900768 4.332792 2.631402 0.000000 21 H 4.172141 4.191492 4.813984 4.332791 2.470944 22 H 4.416122 3.414944 4.222870 4.921783 4.239615 23 H 3.746451 2.486336 2.529696 4.239641 4.921789 21 22 23 21 H 0.000000 22 H 2.529670 0.000000 23 H 4.222819 2.374981 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086433 0.8940479 0.6656949 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.9922734782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000513 0.000000 0.000157 Rot= 1.000000 0.000000 0.000165 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159853667328 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.09D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=1.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071081 0.000013528 -0.000314476 2 6 0.000070588 -0.000012179 -0.000314676 3 6 -0.000207772 0.000009839 0.000366340 4 6 -0.001071673 -0.000020515 0.000407382 5 6 -0.001070973 0.000019853 0.000407390 6 6 -0.000206801 -0.000009973 0.000366589 7 6 0.000027858 -0.000006236 0.000665517 8 6 0.000027874 0.000005259 0.000665993 9 6 0.000316746 0.000012786 -0.000030463 10 6 0.000316354 -0.000013119 -0.000031070 11 8 0.000773297 0.000000095 -0.001311370 12 8 0.000607111 -0.000042357 -0.000440795 13 8 0.000609189 0.000042915 -0.000440515 14 1 -0.000006837 -0.000002444 -0.000070435 15 1 0.000050633 -0.000002780 -0.000017147 16 1 -0.000006909 0.000002599 -0.000070461 17 1 0.000050566 0.000002913 -0.000017204 18 1 -0.000016992 0.000002159 0.000031692 19 1 -0.000151675 0.000017774 0.000007919 20 1 -0.000151540 -0.000017796 0.000008001 21 1 -0.000016800 -0.000002177 0.000031755 22 1 -0.000006682 -0.000010233 0.000049998 23 1 -0.000006641 0.000010089 0.000050038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311370 RMS 0.000336255 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 = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.013328805 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 5.67548 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452336 0.762968 -0.532399 2 6 0 -2.452325 -0.763083 -0.532281 3 6 0 -1.151031 -1.289518 0.090274 4 6 0 -1.019199 -0.671921 1.454393 5 6 0 -1.019231 0.672105 1.454313 6 6 0 -1.151072 1.289529 0.090116 7 6 0 0.003367 0.774251 -0.782957 8 6 0 0.003367 -0.774305 -0.782892 9 6 0 1.356859 -1.142218 -0.218930 10 6 0 1.356845 1.142205 -0.218980 11 8 0 2.105893 0.000003 0.078649 12 8 0 1.901078 2.209968 0.008070 13 8 0 1.901102 -2.209970 0.008149 14 1 0 -3.320151 1.150799 0.058863 15 1 0 -2.551611 1.153450 -1.576662 16 1 0 -3.320113 -1.150837 0.059070 17 1 0 -2.551629 -1.153730 -1.576479 18 1 0 -1.140907 -2.407022 0.128029 19 1 0 -0.936130 -1.315442 2.334802 20 1 0 -0.936194 1.315736 2.334644 21 1 0 -1.140994 2.407038 0.127732 22 1 0 -0.089237 1.185635 -1.820852 23 1 0 -0.089280 -1.185776 -1.820749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526050 0.000000 3 C 2.508747 1.535603 0.000000 4 C 2.839037 2.451334 1.503206 0.000000 5 C 2.451340 2.839028 2.392893 1.344026 0.000000 6 C 1.535604 2.508755 2.579047 2.392891 1.503206 7 C 2.468478 2.908033 2.520775 2.853557 2.462014 8 C 2.907994 2.468472 1.536391 2.462025 2.853575 9 C 4.270593 3.840810 2.531169 2.943950 3.425976 10 C 3.840822 4.270604 3.506901 3.425904 2.943916 11 O 4.661861 4.661855 3.502935 3.479993 3.480024 12 O 4.619321 5.299351 4.644193 4.350304 3.603449 13 O 5.299337 4.619294 3.188964 3.603522 4.350412 14 H 1.119422 2.183006 3.265151 3.250260 2.733251 15 H 1.119293 2.184877 3.272368 3.855848 3.430261 16 H 2.183007 1.119422 2.173735 2.733220 3.250212 17 H 2.184878 1.119293 2.181325 3.430258 3.855855 18 H 3.493543 2.204170 1.118187 2.187380 3.354826 19 H 3.852208 3.290002 2.254942 1.093682 2.175433 20 H 3.290011 3.852194 3.445388 2.175433 1.093681 21 H 2.204168 3.493547 3.696759 3.354825 2.187381 22 H 2.724517 3.322966 3.302452 3.878476 3.443153 23 H 3.322872 2.724482 2.188626 3.443160 3.878474 6 7 8 9 10 6 C 0.000000 7 C 1.536390 0.000000 8 C 2.520770 1.548556 0.000000 9 C 3.506939 2.413073 1.511740 0.000000 10 C 2.531184 1.511742 2.413071 2.284423 0.000000 11 O 3.502974 2.400509 2.400505 1.397954 1.397956 12 O 3.188974 2.507651 3.623922 3.403653 1.219778 13 O 4.644241 3.623924 2.507644 1.219778 3.403657 14 H 2.173735 3.449089 3.931964 5.216274 4.685249 15 H 2.181324 2.702160 3.297608 4.731773 4.137567 16 H 3.265132 3.931983 3.449086 4.685235 5.216253 17 H 3.272402 3.297695 2.702174 4.137554 4.731838 18 H 3.696759 3.501393 2.192009 2.821160 4.353871 19 H 3.445386 3.869094 3.300833 3.436474 4.221323 20 H 2.254942 3.300820 3.869118 4.221418 3.436443 21 H 1.118187 2.192010 3.501391 4.353925 2.821207 22 H 2.188626 1.120285 2.219753 3.174311 2.158479 23 H 3.302414 2.219753 1.120285 2.158481 3.174340 11 12 13 14 15 11 O 0.000000 12 O 2.220557 0.000000 13 O 2.220561 4.419938 0.000000 14 H 5.546771 5.327818 6.209575 0.000000 15 H 5.075711 4.842937 5.800937 1.807097 0.000000 16 H 5.546743 6.209544 5.327799 2.301636 2.928473 17 H 5.075733 5.801022 4.842882 2.928450 2.307180 18 H 4.042019 5.530339 3.050740 4.172766 4.192018 19 H 4.009305 5.088413 3.776689 4.116527 4.899465 20 H 4.009358 3.776600 5.088558 3.299945 4.234881 21 H 4.042090 3.050796 5.530407 2.516268 2.542888 22 H 3.135670 2.890600 4.340142 3.738093 2.474662 23 H 3.135693 4.340182 2.890582 4.408066 3.405089 16 17 18 19 20 16 H 0.000000 17 H 1.807097 0.000000 18 H 2.516286 2.542878 0.000000 19 H 3.299913 4.234869 2.470492 0.000000 20 H 4.116466 4.899467 4.332434 2.631178 0.000000 21 H 4.172739 4.192051 4.814059 4.332433 2.470494 22 H 4.408148 3.405249 4.220347 4.923624 4.242924 23 H 3.738077 2.474643 2.528852 4.242944 4.923628 21 22 23 21 H 0.000000 22 H 2.528833 0.000000 23 H 4.220307 2.371411 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3082400 0.8897671 0.6634839 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6994877725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000481 0.000000 0.000135 Rot= 1.000000 0.000000 0.000171 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160026088413 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.16D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.88D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.04D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=1.02D-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 0.000059096 0.000013265 -0.000218854 2 6 0.000058912 -0.000012540 -0.000219161 3 6 -0.000152524 0.000011865 0.000258867 4 6 -0.000715774 -0.000017780 0.000270179 5 6 -0.000715380 0.000017366 0.000270231 6 6 -0.000151991 -0.000011945 0.000259092 7 6 0.000024367 -0.000005095 0.000463619 8 6 0.000024403 0.000004596 0.000463858 9 6 0.000220907 0.000009388 -0.000009723 10 6 0.000220662 -0.000009573 -0.000010115 11 8 0.000446385 0.000000043 -0.000840000 12 8 0.000415136 -0.000040940 -0.000342266 13 8 0.000416124 0.000041277 -0.000341868 14 1 0.000003235 -0.000003735 -0.000054804 15 1 0.000037594 -0.000004150 -0.000003431 16 1 0.000003219 0.000003808 -0.000054880 17 1 0.000037594 0.000004251 -0.000003474 18 1 -0.000012494 0.000002306 0.000022309 19 1 -0.000099973 0.000014574 -0.000001131 20 1 -0.000099899 -0.000014586 -0.000001068 21 1 -0.000012390 -0.000002316 0.000022357 22 1 -0.000003619 -0.000006810 0.000035126 23 1 -0.000003590 0.000006733 0.000035139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840000 RMS 0.000225381 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 = 0.000000036 at pt 47 Maximum DWI gradient std dev = 0.018368715 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.93428 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451144 0.763051 -0.537222 2 6 0 -2.451136 -0.763152 -0.537113 3 6 0 -1.153922 -1.289597 0.095436 4 6 0 -1.034457 -0.671900 1.460375 5 6 0 -1.034481 0.672075 1.460297 6 6 0 -1.153953 1.289606 0.095284 7 6 0 0.003423 0.774271 -0.773306 8 6 0 0.003424 -0.774334 -0.773238 9 6 0 1.360706 -1.142397 -0.219295 10 6 0 1.360689 1.142382 -0.219354 11 8 0 2.114180 0.000005 0.066514 12 8 0 1.908187 2.209650 0.002179 13 8 0 1.908224 -2.209648 0.002269 14 1 0 -3.323380 1.150949 0.047343 15 1 0 -2.542424 1.153506 -1.582222 16 1 0 -3.323352 -1.150977 0.047530 17 1 0 -2.542439 -1.153758 -1.582055 18 1 0 -1.143910 -2.407061 0.133587 19 1 0 -0.960938 -1.315338 2.341704 20 1 0 -0.960986 1.315618 2.341550 21 1 0 -1.143974 2.407075 0.133302 22 1 0 -0.090748 1.183833 -1.812303 23 1 0 -0.090782 -1.183988 -1.812195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526202 0.000000 3 C 2.509264 1.536239 0.000000 4 C 2.838395 2.450565 1.502957 0.000000 5 C 2.450570 2.838386 2.392753 1.343975 0.000000 6 C 1.536239 2.509268 2.579204 2.392752 1.502957 7 C 2.465920 2.905910 2.520657 2.856211 2.465090 8 C 2.905884 2.465916 1.536079 2.465100 2.856225 9 C 4.273407 3.843823 2.538518 2.963015 3.442420 10 C 3.843827 4.273411 3.512390 3.442359 2.962980 11 O 4.667860 4.667856 3.513460 3.508307 3.508329 12 O 4.624648 5.303969 4.650800 4.369075 3.626229 13 O 5.303968 4.624641 3.198736 3.626309 4.369174 14 H 1.119365 2.183159 3.265751 3.249402 2.732183 15 H 1.119291 2.184986 3.272802 3.855318 3.429664 16 H 2.183159 1.119365 2.174382 2.732158 3.249363 17 H 2.184987 1.119291 2.181836 3.429662 3.855322 18 H 3.494060 2.204794 1.118160 2.187037 3.354581 19 H 3.850796 3.288342 2.254689 1.093690 2.175338 20 H 3.288348 3.850784 3.445200 2.175339 1.093690 21 H 2.204793 3.494062 3.696880 3.354580 2.187037 22 H 2.715577 3.314859 3.299646 3.878757 3.444189 23 H 3.314789 2.715549 2.186430 3.444194 3.878755 6 7 8 9 10 6 C 0.000000 7 C 1.536079 0.000000 8 C 2.520655 1.548606 0.000000 9 C 3.512422 2.413040 1.511468 0.000000 10 C 2.538523 1.511470 2.413039 2.284780 0.000000 11 O 3.513487 2.400017 2.400016 1.398032 1.398033 12 O 3.198727 2.507951 3.624025 3.403676 1.219791 13 O 4.650846 3.624025 2.507947 1.219792 3.403677 14 H 2.174382 3.447168 3.930356 5.222183 4.691664 15 H 2.181835 2.698055 3.294293 4.728971 4.134226 16 H 3.265734 3.930367 3.447167 4.691659 5.222161 17 H 3.272826 3.294356 2.698067 4.134221 4.729019 18 H 3.696880 3.501386 2.191918 2.827897 4.358455 19 H 3.445199 3.872951 3.305381 3.461019 4.241386 20 H 2.254690 3.305370 3.872970 4.241464 3.460984 21 H 1.118160 2.191918 3.501386 4.358497 2.827923 22 H 2.186431 1.120769 2.218771 3.171079 2.155430 23 H 3.299618 2.218771 1.120769 2.155430 3.171106 11 12 13 14 15 11 O 0.000000 12 O 2.220158 0.000000 13 O 2.220160 4.419298 0.000000 14 H 5.558066 5.337807 6.218145 0.000000 15 H 5.072757 4.840838 5.799111 1.807036 0.000000 16 H 5.558046 6.218109 5.337811 2.301926 2.928581 17 H 5.072775 5.799171 4.840804 2.928563 2.307264 18 H 4.051372 5.535936 3.061330 4.173364 4.192551 19 H 4.045116 5.111829 3.808522 4.114341 4.898315 20 H 4.045154 3.808425 5.111957 3.297183 4.233582 21 H 4.051421 3.061349 5.535993 2.516953 2.543644 22 H 3.129395 2.887973 4.336390 3.729514 2.462635 23 H 3.129416 4.336428 2.887955 4.399944 3.395190 16 17 18 19 20 16 H 0.000000 17 H 1.807036 0.000000 18 H 2.516966 2.543635 0.000000 19 H 3.297158 4.233573 2.470044 0.000000 20 H 4.114292 4.898315 4.332079 2.630956 0.000000 21 H 4.173342 4.192575 4.814136 4.332078 2.470045 22 H 4.400005 3.395310 4.217838 4.925329 4.246078 23 H 3.729501 2.462620 2.528054 4.246093 4.925332 21 22 23 21 H 0.000000 22 H 2.528040 0.000000 23 H 4.217809 2.367821 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3078293 0.8855205 0.6612863 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4109998787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000471 0.000000 0.000132 Rot= 1.000000 0.000000 0.000173 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160131105883 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.72D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.02D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=1.03D-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 0.000037178 0.000011892 -0.000109568 2 6 0.000037143 -0.000011606 -0.000109836 3 6 -0.000089646 0.000014305 0.000144814 4 6 -0.000375511 -0.000017828 0.000132101 5 6 -0.000375337 0.000017532 0.000132183 6 6 -0.000089410 -0.000014368 0.000145027 7 6 0.000024575 -0.000004094 0.000252883 8 6 0.000024595 0.000003939 0.000252950 9 6 0.000132463 0.000000426 0.000005689 10 6 0.000132341 -0.000000448 0.000005465 11 8 0.000166655 0.000000019 -0.000396865 12 8 0.000215510 -0.000039563 -0.000219637 13 8 0.000215742 0.000039729 -0.000219174 14 1 0.000011038 -0.000004361 -0.000033981 15 1 0.000020896 -0.000004556 0.000008647 16 1 0.000011071 0.000004394 -0.000034065 17 1 0.000020916 0.000004625 0.000008642 18 1 -0.000006995 0.000002472 0.000011984 19 1 -0.000052902 0.000013837 -0.000014124 20 1 -0.000052869 -0.000013845 -0.000014067 21 1 -0.000006954 -0.000002479 0.000012023 22 1 -0.000000257 -0.000003409 0.000019458 23 1 -0.000000241 0.000003383 0.000019451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396865 RMS 0.000117719 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 = 0.000000025 at pt 81 Maximum DWI gradient std dev = 0.032165478 at pt 195 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 6.19304 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449891 0.763132 -0.541992 2 6 0 -2.449883 -0.763218 -0.541903 3 6 0 -1.156847 -1.289677 0.100630 4 6 0 -1.049778 -0.671889 1.466298 5 6 0 -1.049793 0.672039 1.466228 6 6 0 -1.156869 1.289681 0.100495 7 6 0 0.003535 0.774290 -0.763514 8 6 0 0.003539 -0.774355 -0.763446 9 6 0 1.364449 -1.142573 -0.219275 10 6 0 1.364433 1.142560 -0.219347 11 8 0 2.121152 0.000008 0.057442 12 8 0 1.916003 2.209365 -0.005677 13 8 0 1.916039 -2.209357 -0.005554 14 1 0 -3.326497 1.151090 0.035847 15 1 0 -2.533179 1.153571 -1.587662 16 1 0 -3.326478 -1.151118 0.035993 17 1 0 -2.533181 -1.153781 -1.587526 18 1 0 -1.146971 -2.407101 0.139156 19 1 0 -0.985792 -1.315249 2.348438 20 1 0 -0.985822 1.315492 2.348302 21 1 0 -1.147013 2.407109 0.138904 22 1 0 -0.092055 1.182054 -1.803609 23 1 0 -0.092070 -1.182212 -1.803503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526350 0.000000 3 C 2.509770 1.536864 0.000000 4 C 2.837751 2.449797 1.502722 0.000000 5 C 2.449800 2.837746 2.392624 1.343928 0.000000 6 C 1.536864 2.509772 2.579358 2.392623 1.502722 7 C 2.463432 2.903843 2.520553 2.858840 2.468139 8 C 2.903830 2.463430 1.535799 2.468144 2.858848 9 C 4.276101 3.846704 2.545763 2.981809 3.458656 10 C 3.846704 4.276101 3.517814 3.458618 2.981785 11 O 4.672913 4.672910 3.522844 3.534277 3.534289 12 O 4.630362 5.308931 4.658003 4.389099 3.650455 13 O 5.308935 4.630363 3.209316 3.650510 4.389162 14 H 1.119307 2.183305 3.266332 3.248522 2.731092 15 H 1.119288 2.185093 3.273237 3.854796 3.429075 16 H 2.183306 1.119307 2.175012 2.731080 3.248502 17 H 2.185093 1.119288 2.182346 3.429074 3.854799 18 H 3.494558 2.205396 1.118132 2.186712 3.354350 19 H 3.849394 3.286696 2.254452 1.093699 2.175248 20 H 3.286699 3.849388 3.445022 2.175248 1.093699 21 H 2.205396 3.494559 3.696997 3.354350 2.186712 22 H 2.706762 3.306862 3.296871 3.878999 3.445172 23 H 3.306825 2.706746 2.184266 3.445175 3.878998 6 7 8 9 10 6 C 0.000000 7 C 1.535799 0.000000 8 C 2.520553 1.548645 0.000000 9 C 3.517834 2.413015 1.511219 0.000000 10 C 2.545762 1.511219 2.413015 2.285133 0.000000 11 O 3.522858 2.399538 2.399537 1.398092 1.398092 12 O 3.209304 2.508244 3.624130 3.403722 1.219818 13 O 4.658033 3.624130 2.508243 1.219818 3.403722 14 H 2.175011 3.445298 3.928785 5.227901 4.697874 15 H 2.182345 2.694066 3.291075 4.726126 4.130834 16 H 3.266323 3.928791 3.445297 4.697875 5.227887 17 H 3.273249 3.291106 2.694072 4.130830 4.726150 18 H 3.696997 3.501389 2.191854 2.834560 4.363000 19 H 3.445022 3.876750 3.309859 3.485197 4.261209 20 H 2.254453 3.309853 3.876760 4.261256 3.485172 21 H 1.118132 2.191854 3.501389 4.363024 2.834571 22 H 2.184267 1.121252 2.217795 3.167871 2.152395 23 H 3.296856 2.217795 1.121252 2.152394 3.167888 11 12 13 14 15 11 O 0.000000 12 O 2.219759 0.000000 13 O 2.219759 4.418722 0.000000 14 H 5.567975 5.348409 6.227239 0.000000 15 H 5.069504 4.838656 5.797231 1.806970 0.000000 16 H 5.567964 6.227213 5.348418 2.302209 2.928681 17 H 5.069514 5.797261 4.838640 2.928672 2.307352 18 H 4.059738 5.542070 3.072795 4.173935 4.193073 19 H 4.078193 5.136650 3.842048 4.112154 4.897179 20 H 4.078213 3.841980 5.136730 3.294424 4.232297 21 H 4.059763 3.072796 5.542104 2.517609 2.544375 22 H 3.123945 2.884480 4.332102 3.721044 2.450822 23 H 3.123958 4.332128 2.884467 4.391927 3.385481 16 17 18 19 20 16 H 0.000000 17 H 1.806970 0.000000 18 H 2.517615 2.544371 0.000000 19 H 3.294412 4.232292 2.469624 0.000000 20 H 4.112129 4.897179 4.331742 2.630741 0.000000 21 H 4.173924 4.193085 4.814210 4.331741 2.469625 22 H 4.391961 3.385545 4.215355 4.926944 4.249116 23 H 3.721036 2.450812 2.527270 4.249124 4.926946 21 22 23 21 H 0.000000 22 H 2.527262 0.000000 23 H 4.215338 2.364266 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074240 0.8812960 0.6590845 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1265738284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= -0.000465 0.000000 0.000135 Rot= 1.000000 0.000000 0.000173 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170374945 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.57D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.12D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.61D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.00D-08 Max=9.95D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.67D-09 Max=1.03D-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 0.000011796 0.000010077 -0.000003015 2 6 0.000011786 -0.000010045 -0.000003123 3 6 -0.000026433 0.000016568 0.000031561 4 6 -0.000041658 -0.000018160 -0.000000640 5 6 -0.000041608 0.000017959 -0.000000573 6 6 -0.000026369 -0.000016612 0.000031723 7 6 0.000020669 -0.000000692 0.000040915 8 6 0.000020611 0.000000738 0.000040913 9 6 0.000051188 -0.000030904 0.000013891 10 6 0.000051256 0.000031134 0.000013814 11 8 -0.000044321 -0.000000005 -0.000038672 12 8 -0.000008411 -0.000056508 -0.000048404 13 8 -0.000008351 0.000056371 -0.000048019 14 1 0.000017183 -0.000004629 -0.000012572 15 1 0.000003859 -0.000004627 0.000019003 16 1 0.000017265 0.000004670 -0.000012648 17 1 0.000003878 0.000004668 0.000019055 18 1 -0.000001379 0.000002582 0.000001740 19 1 -0.000007107 0.000013504 -0.000026933 20 1 -0.000007094 -0.000013498 -0.000026882 21 1 -0.000001382 -0.000002589 0.000001771 22 1 0.000002308 -0.000000156 0.000003554 23 1 0.000002312 0.000000153 0.000003542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056508 RMS 0.000023673 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 = 0.000000018 at pt 191 Maximum DWI gradient std dev = 0.125426470 at pt 616 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449854 0.763131 -0.541959 2 6 0 -2.449846 -0.763217 -0.541869 3 6 0 -1.156834 -1.289674 0.100624 4 6 0 -1.049756 -0.671889 1.466246 5 6 0 -1.049772 0.672040 1.466176 6 6 0 -1.156856 1.289678 0.100489 7 6 0 0.003561 0.774288 -0.763508 8 6 0 0.003565 -0.774354 -0.763439 9 6 0 1.364450 -1.142573 -0.219271 10 6 0 1.364434 1.142561 -0.219344 11 8 0 2.121111 0.000008 0.057398 12 8 0 1.915939 2.209358 -0.005643 13 8 0 1.915975 -2.209350 -0.005521 14 1 0 -3.326420 1.151090 0.035887 15 1 0 -2.533171 1.153573 -1.587595 16 1 0 -3.326400 -1.151117 0.036034 17 1 0 -2.533173 -1.153782 -1.587458 18 1 0 -1.146957 -2.407097 0.139148 19 1 0 -0.985762 -1.315252 2.348331 20 1 0 -0.985793 1.315496 2.348194 21 1 0 -1.147000 2.407106 0.138896 22 1 0 -0.092011 1.182053 -1.803603 23 1 0 -0.092026 -1.182211 -1.803497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509745 1.536826 0.000000 4 C 2.837682 2.449718 1.502679 0.000000 5 C 2.449721 2.837678 2.392595 1.343929 0.000000 6 C 1.536826 2.509746 2.579352 2.392595 1.502679 7 C 2.463423 2.903834 2.520551 2.858795 2.468087 8 C 2.903821 2.463421 1.535802 2.468092 2.858803 9 C 4.276068 3.846666 2.545751 2.981762 3.458615 10 C 3.846666 4.276067 3.517803 3.458577 2.981737 11 O 4.672826 4.672824 3.522793 3.534218 3.534229 12 O 4.630265 5.308844 4.657945 4.389008 3.650348 13 O 5.308849 4.630266 3.209242 3.650404 4.389072 14 H 1.119279 2.183290 3.266285 3.248442 2.730997 15 H 1.119259 2.185079 3.273200 3.854708 3.428974 16 H 2.183290 1.119279 2.174945 2.730984 3.248422 17 H 2.185079 1.119259 2.182291 3.428973 3.854710 18 H 3.494538 2.205368 1.118131 2.186683 3.354330 19 H 3.849288 3.286570 2.254353 1.093657 2.175230 20 H 3.286573 3.849281 3.444958 2.175230 1.093657 21 H 2.205367 3.494539 3.696991 3.354330 2.186683 22 H 2.706782 3.306877 3.296872 3.878955 3.445123 23 H 3.306840 2.706765 2.184271 3.445126 3.878954 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 C 2.520551 1.548642 0.000000 9 C 3.517823 2.413000 1.511196 0.000000 10 C 2.545750 1.511197 2.413000 2.285134 0.000000 11 O 3.522808 2.399461 2.399461 1.398060 1.398060 12 O 3.209228 2.508181 3.624082 3.403707 1.219788 13 O 4.657975 3.624082 2.508180 1.219788 3.403707 14 H 2.174945 3.445256 3.928748 5.227835 4.697801 15 H 2.182291 2.694065 3.291073 4.726102 4.130806 16 H 3.266276 3.928753 3.445254 4.697801 5.227821 17 H 3.273211 3.291105 2.694070 4.130802 4.726126 18 H 3.696991 3.501385 2.191852 2.834546 4.362989 19 H 3.444957 3.876658 3.309752 3.485097 4.261130 20 H 2.254353 3.309746 3.876669 4.261176 3.485072 21 H 1.118131 2.191852 3.501385 4.363014 2.834557 22 H 2.184272 1.121251 2.217793 3.167850 2.152363 23 H 3.296857 2.217793 1.121251 2.152363 3.167867 11 12 13 14 15 11 O 0.000000 12 O 2.219752 0.000000 13 O 2.219752 4.418708 0.000000 14 H 5.567858 5.348269 6.227116 0.000000 15 H 5.069423 4.838577 5.797164 1.806916 0.000000 16 H 5.567847 6.227090 5.348279 2.302207 2.928648 17 H 5.069432 5.797193 4.838560 2.928639 2.307355 18 H 4.059693 5.542017 3.072717 4.173897 4.193042 19 H 4.078106 5.136530 3.841889 4.112045 4.897048 20 H 4.078125 3.841821 5.136611 3.294287 4.232143 21 H 4.059718 3.072717 5.542052 2.517551 2.544324 22 H 3.123854 2.884419 4.332057 3.721033 2.450864 23 H 3.123867 4.332083 2.884406 4.391917 3.385511 16 17 18 19 20 16 H 0.000000 17 H 1.806916 0.000000 18 H 2.517557 2.544320 0.000000 19 H 3.294275 4.232138 2.469534 0.000000 20 H 4.112020 4.897048 4.331692 2.630748 0.000000 21 H 4.173886 4.193054 4.814203 4.331692 2.469535 22 H 4.391950 3.385575 4.215352 4.926853 4.249008 23 H 3.721024 2.450853 2.527270 4.249016 4.926855 21 22 23 21 H 0.000000 22 H 2.527263 0.000000 23 H 4.215336 2.364265 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074500 0.8813334 0.6591009 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1314738090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000003 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170375750 A.U. after 7 cycles NFock= 6 Conv=0.37D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003145 0.000000216 -0.000011795 2 6 0.000003144 -0.000000136 -0.000011920 3 6 -0.000007457 -0.000000215 0.000013028 4 6 -0.000038557 -0.000000035 0.000014760 5 6 -0.000038518 -0.000000151 0.000014828 6 6 -0.000007412 0.000000179 0.000013163 7 6 0.000000384 0.000000041 0.000024867 8 6 0.000000403 -0.000000029 0.000024847 9 6 0.000009023 -0.000000432 0.000001389 10 6 0.000009039 0.000000467 0.000001299 11 8 0.000017903 0.000000032 -0.000015540 12 8 0.000029319 -0.000000788 -0.000035534 13 8 0.000029241 0.000000852 -0.000035187 14 1 -0.000000647 0.000000027 -0.000002400 15 1 0.000001939 0.000000021 -0.000001122 16 1 -0.000000650 -0.000000029 -0.000002421 17 1 0.000001944 0.000000001 -0.000001139 18 1 -0.000000662 -0.000000010 0.000001165 19 1 -0.000005240 0.000000009 0.000001398 20 1 -0.000005234 -0.000000033 0.000001409 21 1 -0.000000655 0.000000006 0.000001187 22 1 -0.000000232 -0.000000367 0.000001860 23 1 -0.000000221 0.000000370 0.000001856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038557 RMS 0.000012299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001021822 Magnitude of analytic gradient = 0.0001021615 Magnitude of difference = 0.0000000343 Angle between gradients (degrees)= 0.0153 Pt 25 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.176084145 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449853 0.763131 -0.541958 2 6 0 -2.449846 -0.763217 -0.541869 3 6 0 -1.156834 -1.289674 0.100624 4 6 0 -1.049756 -0.671889 1.466246 5 6 0 -1.049771 0.672040 1.466176 6 6 0 -1.156856 1.289678 0.100489 7 6 0 0.003561 0.774288 -0.763507 8 6 0 0.003565 -0.774354 -0.763439 9 6 0 1.364451 -1.142573 -0.219272 10 6 0 1.364435 1.142561 -0.219344 11 8 0 2.121112 0.000008 0.057396 12 8 0 1.915937 2.209359 -0.005643 13 8 0 1.915974 -2.209350 -0.005520 14 1 0 -3.326419 1.151090 0.035889 15 1 0 -2.533170 1.153573 -1.587594 16 1 0 -3.326400 -1.151117 0.036035 17 1 0 -2.533173 -1.153782 -1.587458 18 1 0 -1.146956 -2.407097 0.139149 19 1 0 -0.985763 -1.315252 2.348331 20 1 0 -0.985793 1.315496 2.348195 21 1 0 -1.146999 2.407106 0.138896 22 1 0 -0.092011 1.182053 -1.803603 23 1 0 -0.092026 -1.182211 -1.803497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509745 1.536826 0.000000 4 C 2.837682 2.449717 1.502679 0.000000 5 C 2.449720 2.837677 2.392595 1.343929 0.000000 6 C 1.536826 2.509746 2.579352 2.392595 1.502679 7 C 2.463423 2.903834 2.520551 2.858795 2.468087 8 C 2.903821 2.463421 1.535801 2.468092 2.858803 9 C 4.276067 3.846666 2.545751 2.981762 3.458615 10 C 3.846666 4.276067 3.517803 3.458578 2.981738 11 O 4.672827 4.672824 3.522794 3.534220 3.534231 12 O 4.630263 5.308842 4.657944 4.389007 3.650347 13 O 5.308847 4.630265 3.209240 3.650402 4.389071 14 H 1.119279 2.183290 3.266285 3.248441 2.730996 15 H 1.119259 2.185079 3.273200 3.854707 3.428973 16 H 2.183290 1.119279 2.174945 2.730983 3.248421 17 H 2.185079 1.119259 2.182291 3.428972 3.854709 18 H 3.494538 2.205368 1.118131 2.186683 3.354330 19 H 3.849287 3.286569 2.254353 1.093657 2.175230 20 H 3.286573 3.849281 3.444958 2.175230 1.093657 21 H 2.205367 3.494539 3.696991 3.354330 2.186683 22 H 2.706781 3.306877 3.296872 3.878955 3.445123 23 H 3.306840 2.706765 2.184271 3.445126 3.878954 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 C 2.520551 1.548642 0.000000 9 C 3.517823 2.413000 1.511196 0.000000 10 C 2.545750 1.511196 2.412999 2.285133 0.000000 11 O 3.522809 2.399461 2.399461 1.398060 1.398060 12 O 3.209226 2.508180 3.624081 3.403707 1.219788 13 O 4.657974 3.624081 2.508179 1.219788 3.403707 14 H 2.174945 3.445255 3.928747 5.227835 4.697800 15 H 2.182290 2.694064 3.291073 4.726102 4.130805 16 H 3.266276 3.928752 3.445254 4.697801 5.227820 17 H 3.273211 3.291104 2.694069 4.130802 4.726126 18 H 3.696991 3.501384 2.191852 2.834546 4.362989 19 H 3.444957 3.876659 3.309752 3.485098 4.261130 20 H 2.254353 3.309746 3.876670 4.261177 3.485073 21 H 1.118131 2.191852 3.501385 4.363013 2.834557 22 H 2.184272 1.121251 2.217792 3.167850 2.152363 23 H 3.296857 2.217793 1.121251 2.152363 3.167867 11 12 13 14 15 11 O 0.000000 12 O 2.219753 0.000000 13 O 2.219753 4.418709 0.000000 14 H 5.567859 5.348267 6.227115 0.000000 15 H 5.069423 4.838576 5.797162 1.806916 0.000000 16 H 5.567848 6.227089 5.348277 2.302207 2.928648 17 H 5.069432 5.797192 4.838559 2.928639 2.307355 18 H 4.059693 5.542017 3.072715 4.173897 4.193042 19 H 4.078108 5.136530 3.841888 4.112044 4.897048 20 H 4.078128 3.841820 5.136610 3.294286 4.232142 21 H 4.059719 3.072715 5.542051 2.517551 2.544324 22 H 3.123853 2.884419 4.332057 3.721033 2.450863 23 H 3.123867 4.332083 2.884406 4.391917 3.385511 16 17 18 19 20 16 H 0.000000 17 H 1.806916 0.000000 18 H 2.517557 2.544320 0.000000 19 H 3.294273 4.232137 2.469534 0.000000 20 H 4.112019 4.897048 4.331692 2.630748 0.000000 21 H 4.173886 4.193054 4.814204 4.331692 2.469534 22 H 4.391950 3.385575 4.215352 4.926853 4.249008 23 H 3.721024 2.450852 2.527270 4.249017 4.926855 21 22 23 21 H 0.000000 22 H 2.527263 0.000000 23 H 4.215336 2.364264 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074499 0.8813337 0.6591010 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1314916225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170375582 A.U. after 4 cycles NFock= 3 Conv=0.87D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003036 0.000000218 -0.000011852 2 6 0.000003035 -0.000000141 -0.000011976 3 6 -0.000007480 -0.000000217 0.000013014 4 6 -0.000038505 -0.000000038 0.000014856 5 6 -0.000038458 -0.000000146 0.000014922 6 6 -0.000007439 0.000000182 0.000013145 7 6 0.000000317 0.000000035 0.000024783 8 6 0.000000333 -0.000000022 0.000024765 9 6 0.000008960 -0.000000398 0.000001386 10 6 0.000008984 0.000000436 0.000001289 11 8 0.000017858 0.000000031 -0.000015478 12 8 0.000029567 -0.000000726 -0.000035480 13 8 0.000029495 0.000000790 -0.000035144 14 1 -0.000000665 0.000000029 -0.000002407 15 1 0.000001934 0.000000019 -0.000001136 16 1 -0.000000668 -0.000000029 -0.000002426 17 1 0.000001939 0.000000000 -0.000001152 18 1 -0.000000662 -0.000000010 0.000001164 19 1 -0.000005232 0.000000014 0.000001414 20 1 -0.000005224 -0.000000037 0.000001425 21 1 -0.000000655 0.000000007 0.000001184 22 1 -0.000000239 -0.000000364 0.000001854 23 1 -0.000000231 0.000000367 0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038505 RMS 0.000012303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001021897 Magnitude of analytic gradient = 0.0001021934 Magnitude of difference = 0.0000000618 Angle between gradients (degrees)= 0.0346 Pt 25 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.176069193 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449853 0.763131 -0.541958 2 6 0 -2.449846 -0.763217 -0.541868 3 6 0 -1.156834 -1.289674 0.100624 4 6 0 -1.049756 -0.671889 1.466246 5 6 0 -1.049771 0.672040 1.466176 6 6 0 -1.156856 1.289678 0.100489 7 6 0 0.003561 0.774288 -0.763507 8 6 0 0.003565 -0.774354 -0.763439 9 6 0 1.364451 -1.142573 -0.219272 10 6 0 1.364435 1.142561 -0.219344 11 8 0 2.121112 0.000008 0.057396 12 8 0 1.915937 2.209358 -0.005643 13 8 0 1.915974 -2.209350 -0.005521 14 1 0 -3.326419 1.151090 0.035888 15 1 0 -2.533170 1.153573 -1.587594 16 1 0 -3.326400 -1.151117 0.036035 17 1 0 -2.533173 -1.153782 -1.587458 18 1 0 -1.146956 -2.407097 0.139149 19 1 0 -0.985763 -1.315252 2.348332 20 1 0 -0.985793 1.315496 2.348194 21 1 0 -1.146999 2.407106 0.138896 22 1 0 -0.092011 1.182053 -1.803603 23 1 0 -0.092026 -1.182211 -1.803497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526349 0.000000 3 C 2.509745 1.536826 0.000000 4 C 2.837682 2.449717 1.502679 0.000000 5 C 2.449720 2.837677 2.392595 1.343929 0.000000 6 C 1.536826 2.509746 2.579352 2.392595 1.502679 7 C 2.463423 2.903834 2.520551 2.858795 2.468087 8 C 2.903821 2.463421 1.535801 2.468093 2.858803 9 C 4.276067 3.846666 2.545751 2.981762 3.458615 10 C 3.846666 4.276067 3.517803 3.458578 2.981738 11 O 4.672826 4.672824 3.522794 3.534220 3.534231 12 O 4.630263 5.308842 4.657944 4.389007 3.650346 13 O 5.308847 4.630265 3.209240 3.650402 4.389071 14 H 1.119279 2.183290 3.266285 3.248442 2.730996 15 H 1.119259 2.185079 3.273200 3.854707 3.428973 16 H 2.183290 1.119279 2.174945 2.730983 3.248421 17 H 2.185079 1.119259 2.182291 3.428972 3.854709 18 H 3.494538 2.205368 1.118131 2.186683 3.354330 19 H 3.849287 3.286569 2.254353 1.093657 2.175230 20 H 3.286573 3.849281 3.444958 2.175230 1.093657 21 H 2.205367 3.494539 3.696991 3.354330 2.186683 22 H 2.706781 3.306877 3.296872 3.878955 3.445123 23 H 3.306839 2.706765 2.184271 3.445126 3.878954 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 C 2.520551 1.548642 0.000000 9 C 3.517823 2.413000 1.511196 0.000000 10 C 2.545750 1.511196 2.412999 2.285133 0.000000 11 O 3.522809 2.399461 2.399461 1.398060 1.398060 12 O 3.209227 2.508180 3.624081 3.403707 1.219788 13 O 4.657974 3.624081 2.508179 1.219788 3.403707 14 H 2.174945 3.445255 3.928747 5.227835 4.697800 15 H 2.182290 2.694064 3.291072 4.726102 4.130805 16 H 3.266276 3.928752 3.445254 4.697801 5.227820 17 H 3.273211 3.291104 2.694069 4.130802 4.726126 18 H 3.696991 3.501384 2.191852 2.834546 4.362989 19 H 3.444957 3.876659 3.309752 3.485098 4.261130 20 H 2.254353 3.309746 3.876670 4.261177 3.485073 21 H 1.118131 2.191852 3.501385 4.363013 2.834557 22 H 2.184272 1.121251 2.217792 3.167850 2.152363 23 H 3.296856 2.217793 1.121251 2.152363 3.167867 11 12 13 14 15 11 O 0.000000 12 O 2.219753 0.000000 13 O 2.219753 4.418709 0.000000 14 H 5.567859 5.348267 6.227115 0.000000 15 H 5.069423 4.838576 5.797162 1.806916 0.000000 16 H 5.567848 6.227089 5.348277 2.302207 2.928648 17 H 5.069432 5.797192 4.838559 2.928639 2.307355 18 H 4.059693 5.542017 3.072715 4.173897 4.193042 19 H 4.078108 5.136530 3.841888 4.112045 4.897048 20 H 4.078128 3.841820 5.136611 3.294286 4.232142 21 H 4.059719 3.072715 5.542051 2.517551 2.544324 22 H 3.123853 2.884419 4.332057 3.721033 2.450863 23 H 3.123867 4.332083 2.884406 4.391916 3.385511 16 17 18 19 20 16 H 0.000000 17 H 1.806916 0.000000 18 H 2.517557 2.544320 0.000000 19 H 3.294273 4.232137 2.469534 0.000000 20 H 4.112019 4.897048 4.331692 2.630748 0.000000 21 H 4.173886 4.193054 4.814204 4.331692 2.469534 22 H 4.391950 3.385575 4.215352 4.926853 4.249008 23 H 3.721024 2.450852 2.527270 4.249017 4.926855 21 22 23 21 H 0.000000 22 H 2.527263 0.000000 23 H 4.215336 2.364265 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074499 0.8813337 0.6591010 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1314920270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170375588 A.U. after 2 cycles NFock= 1 Conv=0.49D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003031 0.000000221 -0.000011843 2 6 0.000003037 -0.000000136 -0.000011985 3 6 -0.000007477 -0.000000218 0.000013004 4 6 -0.000038504 -0.000000039 0.000014850 5 6 -0.000038457 -0.000000152 0.000014924 6 6 -0.000007423 0.000000182 0.000013144 7 6 0.000000304 0.000000046 0.000024789 8 6 0.000000331 -0.000000033 0.000024765 9 6 0.000009024 -0.000000419 0.000001341 10 6 0.000009008 0.000000448 0.000001330 11 8 0.000017896 0.000000034 -0.000015529 12 8 0.000029534 -0.000000730 -0.000035516 13 8 0.000029416 0.000000800 -0.000035060 14 1 -0.000000661 0.000000023 -0.000002399 15 1 0.000001928 0.000000026 -0.000001130 16 1 -0.000000668 -0.000000034 -0.000002431 17 1 0.000001942 0.000000007 -0.000001154 18 1 -0.000000665 -0.000000010 0.000001161 19 1 -0.000005240 0.000000009 0.000001416 20 1 -0.000005233 -0.000000037 0.000001430 21 1 -0.000000655 0.000000007 0.000001188 22 1 -0.000000243 -0.000000364 0.000001854 23 1 -0.000000226 0.000000369 0.000001850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038504 RMS 0.000012299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001021891 Magnitude of analytic gradient = 0.0001021650 Magnitude of difference = 0.0000001483 Angle between gradients (degrees)= 0.0821 Pt 25 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.176074466 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449853 0.763132 -0.541957 2 6 0 -2.449846 -0.763217 -0.541869 3 6 0 -1.156834 -1.289674 0.100624 4 6 0 -1.049756 -0.671890 1.466246 5 6 0 -1.049771 0.672039 1.466176 6 6 0 -1.156856 1.289678 0.100490 7 6 0 0.003561 0.774288 -0.763507 8 6 0 0.003565 -0.774354 -0.763439 9 6 0 1.364451 -1.142573 -0.219271 10 6 0 1.364435 1.142561 -0.219345 11 8 0 2.121113 0.000008 0.057394 12 8 0 1.915938 2.209359 -0.005643 13 8 0 1.915973 -2.209350 -0.005518 14 1 0 -3.326419 1.151089 0.035890 15 1 0 -2.533171 1.153574 -1.587593 16 1 0 -3.326400 -1.151118 0.036033 17 1 0 -2.533172 -1.153781 -1.587459 18 1 0 -1.146957 -2.407098 0.139148 19 1 0 -0.985763 -1.315253 2.348331 20 1 0 -0.985793 1.315495 2.348195 21 1 0 -1.146999 2.407106 0.138897 22 1 0 -0.092011 1.182054 -1.803602 23 1 0 -0.092026 -1.182211 -1.803497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526349 0.000000 3 C 2.509745 1.536826 0.000000 4 C 2.837682 2.449718 1.502679 0.000000 5 C 2.449720 2.837678 2.392595 1.343929 0.000000 6 C 1.536826 2.509746 2.579352 2.392595 1.502679 7 C 2.463423 2.903834 2.520551 2.858795 2.468087 8 C 2.903821 2.463421 1.535801 2.468093 2.858803 9 C 4.276067 3.846665 2.545751 2.981762 3.458615 10 C 3.846666 4.276067 3.517803 3.458579 2.981739 11 O 4.672827 4.672824 3.522794 3.534221 3.534232 12 O 4.630263 5.308842 4.657944 4.389008 3.650347 13 O 5.308847 4.630264 3.209239 3.650400 4.389069 14 H 1.119279 2.183290 3.266285 3.248440 2.730995 15 H 1.119259 2.185079 3.273200 3.854707 3.428973 16 H 2.183290 1.119279 2.174945 2.730984 3.248422 17 H 2.185079 1.119259 2.182291 3.428972 3.854709 18 H 3.494538 2.205368 1.118131 2.186683 3.354330 19 H 3.849287 3.286569 2.254353 1.093657 2.175230 20 H 3.286572 3.849281 3.444958 2.175230 1.093657 21 H 2.205367 3.494539 3.696991 3.354330 2.186683 22 H 2.706781 3.306876 3.296871 3.878955 3.445123 23 H 3.306840 2.706765 2.184271 3.445126 3.878954 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 C 2.520551 1.548642 0.000000 9 C 3.517823 2.413000 1.511196 0.000000 10 C 2.545750 1.511196 2.412999 2.285133 0.000000 11 O 3.522809 2.399461 2.399461 1.398060 1.398060 12 O 3.209227 2.508180 3.624081 3.403707 1.219788 13 O 4.657973 3.624081 2.508179 1.219788 3.403707 14 H 2.174945 3.445255 3.928747 5.227834 4.697800 15 H 2.182291 2.694065 3.291074 4.726103 4.130806 16 H 3.266276 3.928752 3.445254 4.697801 5.227821 17 H 3.273211 3.291103 2.694069 4.130802 4.726125 18 H 3.696991 3.501384 2.191852 2.834546 4.362990 19 H 3.444957 3.876659 3.309752 3.485098 4.261131 20 H 2.254353 3.309746 3.876670 4.261177 3.485074 21 H 1.118131 2.191852 3.501385 4.363013 2.834557 22 H 2.184272 1.121251 2.217792 3.167850 2.152363 23 H 3.296857 2.217793 1.121251 2.152363 3.167866 11 12 13 14 15 11 O 0.000000 12 O 2.219753 0.000000 13 O 2.219753 4.418709 0.000000 14 H 5.567859 5.348267 6.227114 0.000000 15 H 5.069423 4.838576 5.797163 1.806916 0.000000 16 H 5.567849 6.227089 5.348276 2.302207 2.928648 17 H 5.069431 5.797191 4.838559 2.928640 2.307355 18 H 4.059694 5.542017 3.072714 4.173897 4.193043 19 H 4.078110 5.136531 3.841886 4.112043 4.897048 20 H 4.078129 3.841821 5.136609 3.294285 4.232142 21 H 4.059719 3.072715 5.542050 2.517551 2.544324 22 H 3.123853 2.884419 4.332058 3.721033 2.450864 23 H 3.123866 4.332082 2.884406 4.391917 3.385513 16 17 18 19 20 16 H 0.000000 17 H 1.806916 0.000000 18 H 2.517557 2.544320 0.000000 19 H 3.294274 4.232137 2.469534 0.000000 20 H 4.112020 4.897048 4.331692 2.630748 0.000000 21 H 4.173886 4.193053 4.814204 4.331692 2.469534 22 H 4.391949 3.385573 4.215352 4.926853 4.249009 23 H 3.721023 2.450852 2.527270 4.249016 4.926855 21 22 23 21 H 0.000000 22 H 2.527263 0.000000 23 H 4.215336 2.364264 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074498 0.8813337 0.6591010 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1314900189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170375543 A.U. after 4 cycles NFock= 3 Conv=0.56D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003038 0.000000219 -0.000011849 2 6 0.000003031 -0.000000139 -0.000011976 3 6 -0.000007485 -0.000000219 0.000013006 4 6 -0.000038497 -0.000000045 0.000014852 5 6 -0.000038458 -0.000000154 0.000014921 6 6 -0.000007441 0.000000180 0.000013150 7 6 0.000000320 0.000000044 0.000024777 8 6 0.000000327 -0.000000028 0.000024761 9 6 0.000008934 -0.000000392 0.000001452 10 6 0.000009003 0.000000462 0.000001260 11 8 0.000017842 0.000000031 -0.000015453 12 8 0.000029559 -0.000000746 -0.000035483 13 8 0.000029523 0.000000783 -0.000035191 14 1 -0.000000669 0.000000034 -0.000002409 15 1 0.000001938 0.000000017 -0.000001140 16 1 -0.000000662 -0.000000024 -0.000002426 17 1 0.000001937 -0.000000001 -0.000001145 18 1 -0.000000662 -0.000000010 0.000001165 19 1 -0.000005229 0.000000014 0.000001415 20 1 -0.000005222 -0.000000035 0.000001426 21 1 -0.000000657 0.000000007 0.000001183 22 1 -0.000000237 -0.000000365 0.000001853 23 1 -0.000000232 0.000000367 0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038497 RMS 0.000012304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001021755 Magnitude of analytic gradient = 0.0001022038 Magnitude of difference = 0.0000001546 Angle between gradients (degrees)= 0.0852 Pt 25 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.176068752 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449853 0.763131 -0.541958 2 6 0 -2.449846 -0.763217 -0.541868 3 6 0 -1.156834 -1.289674 0.100624 4 6 0 -1.049756 -0.671889 1.466246 5 6 0 -1.049771 0.672040 1.466176 6 6 0 -1.156856 1.289678 0.100489 7 6 0 0.003561 0.774288 -0.763507 8 6 0 0.003565 -0.774354 -0.763439 9 6 0 1.364451 -1.142573 -0.219272 10 6 0 1.364435 1.142561 -0.219344 11 8 0 2.121112 0.000008 0.057396 12 8 0 1.915937 2.209359 -0.005643 13 8 0 1.915974 -2.209350 -0.005521 14 1 0 -3.326419 1.151090 0.035888 15 1 0 -2.533170 1.153573 -1.587594 16 1 0 -3.326400 -1.151117 0.036035 17 1 0 -2.533173 -1.153782 -1.587458 18 1 0 -1.146956 -2.407097 0.139149 19 1 0 -0.985763 -1.315252 2.348331 20 1 0 -0.985793 1.315496 2.348195 21 1 0 -1.146999 2.407106 0.138896 22 1 0 -0.092011 1.182053 -1.803603 23 1 0 -0.092026 -1.182211 -1.803497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509745 1.536826 0.000000 4 C 2.837682 2.449717 1.502679 0.000000 5 C 2.449720 2.837677 2.392595 1.343929 0.000000 6 C 1.536826 2.509746 2.579352 2.392595 1.502679 7 C 2.463423 2.903834 2.520551 2.858795 2.468087 8 C 2.903821 2.463421 1.535801 2.468092 2.858803 9 C 4.276067 3.846666 2.545751 2.981762 3.458615 10 C 3.846666 4.276067 3.517803 3.458578 2.981738 11 O 4.672826 4.672824 3.522794 3.534220 3.534231 12 O 4.630263 5.308842 4.657944 4.389007 3.650346 13 O 5.308847 4.630265 3.209240 3.650402 4.389071 14 H 1.119279 2.183290 3.266285 3.248441 2.730996 15 H 1.119259 2.185079 3.273200 3.854707 3.428973 16 H 2.183290 1.119279 2.174945 2.730983 3.248421 17 H 2.185079 1.119259 2.182291 3.428972 3.854709 18 H 3.494538 2.205368 1.118131 2.186683 3.354330 19 H 3.849287 3.286569 2.254353 1.093657 2.175230 20 H 3.286573 3.849281 3.444958 2.175230 1.093657 21 H 2.205367 3.494539 3.696991 3.354330 2.186683 22 H 2.706781 3.306877 3.296872 3.878955 3.445123 23 H 3.306839 2.706765 2.184271 3.445126 3.878954 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 C 2.520551 1.548642 0.000000 9 C 3.517823 2.413000 1.511196 0.000000 10 C 2.545750 1.511196 2.412999 2.285133 0.000000 11 O 3.522809 2.399461 2.399461 1.398060 1.398060 12 O 3.209226 2.508180 3.624081 3.403707 1.219788 13 O 4.657974 3.624081 2.508179 1.219788 3.403707 14 H 2.174945 3.445255 3.928747 5.227835 4.697800 15 H 2.182290 2.694064 3.291073 4.726102 4.130805 16 H 3.266276 3.928752 3.445254 4.697801 5.227820 17 H 3.273211 3.291104 2.694069 4.130802 4.726126 18 H 3.696991 3.501384 2.191852 2.834546 4.362989 19 H 3.444957 3.876659 3.309752 3.485098 4.261130 20 H 2.254353 3.309746 3.876670 4.261177 3.485073 21 H 1.118131 2.191852 3.501385 4.363013 2.834557 22 H 2.184272 1.121251 2.217792 3.167850 2.152363 23 H 3.296857 2.217793 1.121251 2.152363 3.167867 11 12 13 14 15 11 O 0.000000 12 O 2.219753 0.000000 13 O 2.219753 4.418709 0.000000 14 H 5.567859 5.348267 6.227115 0.000000 15 H 5.069423 4.838576 5.797162 1.806916 0.000000 16 H 5.567848 6.227089 5.348277 2.302207 2.928648 17 H 5.069432 5.797192 4.838559 2.928639 2.307355 18 H 4.059693 5.542017 3.072715 4.173897 4.193042 19 H 4.078108 5.136530 3.841888 4.112044 4.897048 20 H 4.078128 3.841820 5.136611 3.294286 4.232142 21 H 4.059719 3.072715 5.542051 2.517551 2.544324 22 H 3.123853 2.884419 4.332057 3.721033 2.450863 23 H 3.123867 4.332083 2.884406 4.391917 3.385511 16 17 18 19 20 16 H 0.000000 17 H 1.806916 0.000000 18 H 2.517557 2.544320 0.000000 19 H 3.294273 4.232137 2.469534 0.000000 20 H 4.112019 4.897048 4.331692 2.630748 0.000000 21 H 4.173886 4.193054 4.814204 4.331692 2.469534 22 H 4.391950 3.385575 4.215352 4.926853 4.249008 23 H 3.721024 2.450852 2.527270 4.249016 4.926855 21 22 23 21 H 0.000000 22 H 2.527263 0.000000 23 H 4.215336 2.364265 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074499 0.8813337 0.6591010 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1314920990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170375590 A.U. after 4 cycles NFock= 3 Conv=0.52D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003034 0.000000219 -0.000011853 2 6 0.000003034 -0.000000138 -0.000011975 3 6 -0.000007478 -0.000000219 0.000013012 4 6 -0.000038506 -0.000000034 0.000014858 5 6 -0.000038458 -0.000000148 0.000014918 6 6 -0.000007436 0.000000182 0.000013140 7 6 0.000000306 0.000000044 0.000024791 8 6 0.000000327 -0.000000034 0.000024771 9 6 0.000008991 -0.000000453 0.000001392 10 6 0.000008992 0.000000458 0.000001316 11 8 0.000017897 0.000000034 -0.000015509 12 8 0.000029551 -0.000000737 -0.000035494 13 8 0.000029455 0.000000835 -0.000035149 14 1 -0.000000659 0.000000027 -0.000002408 15 1 0.000001933 0.000000018 -0.000001131 16 1 -0.000000671 -0.000000031 -0.000002425 17 1 0.000001940 0.000000000 -0.000001154 18 1 -0.000000664 -0.000000010 0.000001164 19 1 -0.000005237 0.000000011 0.000001419 20 1 -0.000005228 -0.000000035 0.000001428 21 1 -0.000000656 0.000000007 0.000001184 22 1 -0.000000239 -0.000000364 0.000001854 23 1 -0.000000228 0.000000368 0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038506 RMS 0.000012304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001021945 Magnitude of analytic gradient = 0.0001022028 Magnitude of difference = 0.0000000665 Angle between gradients (degrees)= 0.0370 Pt 25 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.176071719 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449853 0.763131 -0.541958 2 6 0 -2.449846 -0.763217 -0.541868 3 6 0 -1.156834 -1.289674 0.100624 4 6 0 -1.049756 -0.671889 1.466246 5 6 0 -1.049771 0.672040 1.466176 6 6 0 -1.156856 1.289678 0.100489 7 6 0 0.003561 0.774288 -0.763507 8 6 0 0.003565 -0.774354 -0.763439 9 6 0 1.364451 -1.142573 -0.219272 10 6 0 1.364435 1.142561 -0.219344 11 8 0 2.121112 0.000008 0.057395 12 8 0 1.915937 2.209359 -0.005643 13 8 0 1.915974 -2.209350 -0.005520 14 1 0 -3.326419 1.151090 0.035889 15 1 0 -2.533170 1.153573 -1.587594 16 1 0 -3.326400 -1.151117 0.036035 17 1 0 -2.533173 -1.153782 -1.587457 18 1 0 -1.146956 -2.407097 0.139149 19 1 0 -0.985763 -1.315252 2.348332 20 1 0 -0.985793 1.315496 2.348195 21 1 0 -1.146999 2.407106 0.138896 22 1 0 -0.092011 1.182053 -1.803603 23 1 0 -0.092026 -1.182211 -1.803497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509745 1.536826 0.000000 4 C 2.837682 2.449717 1.502679 0.000000 5 C 2.449720 2.837677 2.392595 1.343929 0.000000 6 C 1.536826 2.509746 2.579352 2.392595 1.502679 7 C 2.463423 2.903834 2.520551 2.858795 2.468087 8 C 2.903821 2.463421 1.535801 2.468092 2.858803 9 C 4.276067 3.846666 2.545751 2.981762 3.458615 10 C 3.846666 4.276067 3.517803 3.458578 2.981738 11 O 4.672827 4.672824 3.522794 3.534220 3.534232 12 O 4.630263 5.308842 4.657944 4.389007 3.650346 13 O 5.308847 4.630265 3.209240 3.650402 4.389071 14 H 1.119279 2.183290 3.266285 3.248441 2.730996 15 H 1.119259 2.185079 3.273200 3.854707 3.428973 16 H 2.183290 1.119279 2.174945 2.730983 3.248421 17 H 2.185079 1.119259 2.182291 3.428972 3.854709 18 H 3.494538 2.205368 1.118131 2.186683 3.354330 19 H 3.849287 3.286569 2.254353 1.093657 2.175230 20 H 3.286573 3.849281 3.444958 2.175230 1.093657 21 H 2.205367 3.494539 3.696991 3.354330 2.186683 22 H 2.706781 3.306877 3.296872 3.878955 3.445123 23 H 3.306839 2.706765 2.184271 3.445126 3.878954 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 C 2.520551 1.548642 0.000000 9 C 3.517823 2.413000 1.511196 0.000000 10 C 2.545750 1.511196 2.412999 2.285133 0.000000 11 O 3.522809 2.399461 2.399461 1.398060 1.398060 12 O 3.209226 2.508180 3.624081 3.403707 1.219788 13 O 4.657974 3.624081 2.508179 1.219788 3.403707 14 H 2.174945 3.445255 3.928747 5.227835 4.697800 15 H 2.182290 2.694064 3.291073 4.726102 4.130805 16 H 3.266276 3.928752 3.445254 4.697801 5.227820 17 H 3.273211 3.291104 2.694069 4.130802 4.726126 18 H 3.696991 3.501384 2.191852 2.834546 4.362989 19 H 3.444957 3.876659 3.309752 3.485098 4.261130 20 H 2.254353 3.309746 3.876670 4.261177 3.485073 21 H 1.118131 2.191852 3.501385 4.363013 2.834557 22 H 2.184272 1.121251 2.217792 3.167850 2.152363 23 H 3.296856 2.217793 1.121251 2.152363 3.167867 11 12 13 14 15 11 O 0.000000 12 O 2.219753 0.000000 13 O 2.219753 4.418709 0.000000 14 H 5.567859 5.348267 6.227115 0.000000 15 H 5.069423 4.838576 5.797162 1.806916 0.000000 16 H 5.567848 6.227089 5.348277 2.302207 2.928648 17 H 5.069432 5.797192 4.838559 2.928639 2.307355 18 H 4.059693 5.542017 3.072714 4.173897 4.193042 19 H 4.078109 5.136530 3.841888 4.112044 4.897048 20 H 4.078128 3.841820 5.136610 3.294286 4.232142 21 H 4.059719 3.072715 5.542051 2.517551 2.544324 22 H 3.123853 2.884419 4.332057 3.721033 2.450863 23 H 3.123866 4.332083 2.884406 4.391916 3.385511 16 17 18 19 20 16 H 0.000000 17 H 1.806916 0.000000 18 H 2.517557 2.544320 0.000000 19 H 3.294273 4.232137 2.469534 0.000000 20 H 4.112019 4.897048 4.331692 2.630748 0.000000 21 H 4.173886 4.193054 4.814204 4.331692 2.469534 22 H 4.391950 3.385575 4.215352 4.926853 4.249008 23 H 3.721024 2.450852 2.527270 4.249017 4.926855 21 22 23 21 H 0.000000 22 H 2.527263 0.000000 23 H 4.215336 2.364264 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074499 0.8813337 0.6591010 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1314916098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170375573 A.U. after 2 cycles NFock= 1 Conv=0.85D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003034 0.000000220 -0.000011851 2 6 0.000003034 -0.000000139 -0.000011976 3 6 -0.000007484 -0.000000217 0.000013012 4 6 -0.000038501 -0.000000038 0.000014856 5 6 -0.000038470 -0.000000149 0.000014927 6 6 -0.000007437 0.000000182 0.000013152 7 6 0.000000314 0.000000041 0.000024776 8 6 0.000000334 -0.000000030 0.000024759 9 6 0.000008959 -0.000000417 0.000001428 10 6 0.000008993 0.000000457 0.000001293 11 8 0.000017801 0.000000031 -0.000015307 12 8 0.000029595 -0.000000742 -0.000035588 13 8 0.000029532 0.000000804 -0.000035262 14 1 -0.000000664 0.000000028 -0.000002407 15 1 0.000001935 0.000000020 -0.000001135 16 1 -0.000000666 -0.000000029 -0.000002425 17 1 0.000001937 0.000000002 -0.000001150 18 1 -0.000000664 -0.000000010 0.000001163 19 1 -0.000005231 0.000000011 0.000001416 20 1 -0.000005226 -0.000000036 0.000001428 21 1 -0.000000655 0.000000007 0.000001186 22 1 -0.000000243 -0.000000365 0.000001854 23 1 -0.000000229 0.000000367 0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038501 RMS 0.000012310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001022043 Magnitude of analytic gradient = 0.0001022578 Magnitude of difference = 0.0000002627 Angle between gradients (degrees)= 0.1441 Pt 25 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.176065728 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449854 0.763131 -0.541958 2 6 0 -2.449846 -0.763217 -0.541868 3 6 0 -1.156834 -1.289674 0.100624 4 6 0 -1.049756 -0.671889 1.466246 5 6 0 -1.049771 0.672040 1.466176 6 6 0 -1.156856 1.289678 0.100489 7 6 0 0.003561 0.774288 -0.763508 8 6 0 0.003565 -0.774354 -0.763439 9 6 0 1.364450 -1.142573 -0.219271 10 6 0 1.364434 1.142561 -0.219344 11 8 0 2.121110 0.000008 0.057400 12 8 0 1.915938 2.209359 -0.005645 13 8 0 1.915975 -2.209350 -0.005523 14 1 0 -3.326419 1.151090 0.035889 15 1 0 -2.533171 1.153573 -1.587594 16 1 0 -3.326400 -1.151117 0.036036 17 1 0 -2.533173 -1.153782 -1.587457 18 1 0 -1.146957 -2.407097 0.139149 19 1 0 -0.985762 -1.315252 2.348331 20 1 0 -0.985792 1.315496 2.348195 21 1 0 -1.146999 2.407106 0.138896 22 1 0 -0.092011 1.182053 -1.803603 23 1 0 -0.092026 -1.182211 -1.803497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509745 1.536826 0.000000 4 C 2.837682 2.449717 1.502679 0.000000 5 C 2.449720 2.837677 2.392595 1.343929 0.000000 6 C 1.536826 2.509746 2.579352 2.392595 1.502679 7 C 2.463423 2.903834 2.520551 2.858795 2.468087 8 C 2.903821 2.463421 1.535801 2.468092 2.858803 9 C 4.276067 3.846665 2.545751 2.981761 3.458615 10 C 3.846666 4.276067 3.517803 3.458577 2.981737 11 O 4.672825 4.672823 3.522792 3.534216 3.534228 12 O 4.630264 5.308843 4.657945 4.389008 3.650348 13 O 5.308848 4.630265 3.209241 3.650404 4.389072 14 H 1.119279 2.183290 3.266285 3.248442 2.730996 15 H 1.119259 2.185079 3.273200 3.854707 3.428973 16 H 2.183290 1.119279 2.174945 2.730983 3.248421 17 H 2.185079 1.119259 2.182291 3.428972 3.854709 18 H 3.494538 2.205368 1.118131 2.186683 3.354330 19 H 3.849287 3.286569 2.254353 1.093657 2.175230 20 H 3.286573 3.849281 3.444958 2.175230 1.093657 21 H 2.205367 3.494539 3.696991 3.354330 2.186683 22 H 2.706782 3.306877 3.296872 3.878955 3.445123 23 H 3.306840 2.706765 2.184271 3.445126 3.878954 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 C 2.520551 1.548642 0.000000 9 C 3.517823 2.413000 1.511196 0.000000 10 C 2.545750 1.511196 2.412999 2.285133 0.000000 11 O 3.522807 2.399461 2.399461 1.398060 1.398060 12 O 3.209227 2.508180 3.624081 3.403707 1.219788 13 O 4.657975 3.624081 2.508179 1.219788 3.403707 14 H 2.174945 3.445255 3.928747 5.227834 4.697800 15 H 2.182290 2.694064 3.291073 4.726102 4.130805 16 H 3.266276 3.928752 3.445254 4.697800 5.227820 17 H 3.273211 3.291105 2.694070 4.130802 4.726126 18 H 3.696991 3.501384 2.191852 2.834546 4.362989 19 H 3.444957 3.876658 3.309752 3.485097 4.261129 20 H 2.254353 3.309746 3.876669 4.261176 3.485072 21 H 1.118131 2.191852 3.501385 4.363013 2.834556 22 H 2.184272 1.121251 2.217792 3.167850 2.152363 23 H 3.296857 2.217793 1.121251 2.152363 3.167867 11 12 13 14 15 11 O 0.000000 12 O 2.219753 0.000000 13 O 2.219753 4.418709 0.000000 14 H 5.567857 5.348268 6.227116 0.000000 15 H 5.069423 4.838576 5.797163 1.806916 0.000000 16 H 5.567846 6.227089 5.348278 2.302207 2.928648 17 H 5.069432 5.797192 4.838559 2.928639 2.307355 18 H 4.059692 5.542017 3.072716 4.173897 4.193042 19 H 4.078104 5.136531 3.841890 4.112045 4.897048 20 H 4.078124 3.841821 5.136612 3.294286 4.232142 21 H 4.059717 3.072716 5.542052 2.517551 2.544324 22 H 3.123854 2.884418 4.332057 3.721033 2.450864 23 H 3.123868 4.332082 2.884405 4.391917 3.385511 16 17 18 19 20 16 H 0.000000 17 H 1.806916 0.000000 18 H 2.517557 2.544320 0.000000 19 H 3.294273 4.232137 2.469534 0.000000 20 H 4.112019 4.897048 4.331692 2.630748 0.000000 21 H 4.173886 4.193054 4.814204 4.331692 2.469534 22 H 4.391950 3.385575 4.215352 4.926853 4.249008 23 H 3.721024 2.450853 2.527270 4.249016 4.926855 21 22 23 21 H 0.000000 22 H 2.527263 0.000000 23 H 4.215336 2.364265 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074499 0.8813338 0.6591010 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1314978852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170375721 A.U. after 5 cycles NFock= 4 Conv=0.45D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003034 0.000000216 -0.000011854 2 6 0.000003035 -0.000000141 -0.000011981 3 6 -0.000007480 -0.000000219 0.000013018 4 6 -0.000038521 -0.000000035 0.000014862 5 6 -0.000038468 -0.000000148 0.000014925 6 6 -0.000007440 0.000000182 0.000013142 7 6 0.000000303 0.000000049 0.000024803 8 6 0.000000320 -0.000000036 0.000024780 9 6 0.000009010 -0.000000476 0.000001362 10 6 0.000009011 0.000000507 0.000001304 11 8 0.000017975 0.000000033 -0.000015602 12 8 0.000029512 -0.000000779 -0.000035448 13 8 0.000029422 0.000000848 -0.000035093 14 1 -0.000000663 0.000000027 -0.000002406 15 1 0.000001933 0.000000020 -0.000001134 16 1 -0.000000669 -0.000000030 -0.000002429 17 1 0.000001942 0.000000001 -0.000001153 18 1 -0.000000663 -0.000000010 0.000001165 19 1 -0.000005238 0.000000012 0.000001419 20 1 -0.000005230 -0.000000034 0.000001429 21 1 -0.000000657 0.000000007 0.000001185 22 1 -0.000000237 -0.000000364 0.000001854 23 1 -0.000000230 0.000000369 0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038521 RMS 0.000012303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001022464 Magnitude of analytic gradient = 0.0001021967 Magnitude of difference = 0.0000002760 Angle between gradients (degrees)= 0.1522 Pt 25 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.176082861 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449853 0.763131 -0.541958 2 6 0 -2.449846 -0.763217 -0.541868 3 6 0 -1.156834 -1.289674 0.100624 4 6 0 -1.049756 -0.671889 1.466246 5 6 0 -1.049771 0.672040 1.466176 6 6 0 -1.156856 1.289678 0.100489 7 6 0 0.003561 0.774288 -0.763507 8 6 0 0.003565 -0.774354 -0.763439 9 6 0 1.364451 -1.142573 -0.219272 10 6 0 1.364435 1.142561 -0.219344 11 8 0 2.121112 0.000008 0.057395 12 8 0 1.915937 2.209359 -0.005643 13 8 0 1.915974 -2.209350 -0.005521 14 1 0 -3.326419 1.151090 0.035889 15 1 0 -2.533171 1.153573 -1.587594 16 1 0 -3.326400 -1.151117 0.036035 17 1 0 -2.533173 -1.153782 -1.587458 18 1 0 -1.146956 -2.407097 0.139149 19 1 0 -0.985762 -1.315252 2.348332 20 1 0 -0.985793 1.315496 2.348195 21 1 0 -1.146999 2.407106 0.138896 22 1 0 -0.092011 1.182053 -1.803603 23 1 0 -0.092026 -1.182211 -1.803497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509745 1.536826 0.000000 4 C 2.837682 2.449717 1.502679 0.000000 5 C 2.449720 2.837678 2.392595 1.343929 0.000000 6 C 1.536826 2.509746 2.579352 2.392595 1.502679 7 C 2.463423 2.903834 2.520551 2.858795 2.468087 8 C 2.903821 2.463421 1.535801 2.468092 2.858803 9 C 4.276067 3.846666 2.545751 2.981762 3.458615 10 C 3.846666 4.276067 3.517803 3.458578 2.981738 11 O 4.672827 4.672824 3.522794 3.534220 3.534232 12 O 4.630263 5.308842 4.657944 4.389007 3.650346 13 O 5.308847 4.630265 3.209240 3.650402 4.389071 14 H 1.119279 2.183290 3.266285 3.248441 2.730996 15 H 1.119259 2.185079 3.273200 3.854707 3.428973 16 H 2.183290 1.119279 2.174945 2.730983 3.248421 17 H 2.185079 1.119259 2.182291 3.428972 3.854709 18 H 3.494538 2.205368 1.118131 2.186683 3.354330 19 H 3.849287 3.286569 2.254353 1.093657 2.175230 20 H 3.286573 3.849281 3.444958 2.175230 1.093657 21 H 2.205367 3.494539 3.696991 3.354330 2.186683 22 H 2.706781 3.306877 3.296872 3.878955 3.445123 23 H 3.306839 2.706765 2.184271 3.445126 3.878954 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 C 2.520551 1.548642 0.000000 9 C 3.517823 2.413000 1.511196 0.000000 10 C 2.545750 1.511196 2.412999 2.285133 0.000000 11 O 3.522809 2.399461 2.399461 1.398060 1.398060 12 O 3.209226 2.508180 3.624081 3.403707 1.219788 13 O 4.657974 3.624081 2.508179 1.219788 3.403707 14 H 2.174945 3.445255 3.928747 5.227835 4.697800 15 H 2.182290 2.694064 3.291073 4.726102 4.130805 16 H 3.266276 3.928752 3.445254 4.697801 5.227820 17 H 3.273211 3.291104 2.694069 4.130802 4.726126 18 H 3.696991 3.501384 2.191852 2.834546 4.362989 19 H 3.444957 3.876659 3.309752 3.485098 4.261130 20 H 2.254353 3.309746 3.876670 4.261177 3.485073 21 H 1.118131 2.191852 3.501385 4.363013 2.834557 22 H 2.184272 1.121251 2.217792 3.167850 2.152363 23 H 3.296856 2.217793 1.121251 2.152363 3.167867 11 12 13 14 15 11 O 0.000000 12 O 2.219753 0.000000 13 O 2.219753 4.418709 0.000000 14 H 5.567859 5.348267 6.227115 0.000000 15 H 5.069423 4.838576 5.797162 1.806916 0.000000 16 H 5.567848 6.227089 5.348277 2.302207 2.928648 17 H 5.069432 5.797192 4.838559 2.928639 2.307355 18 H 4.059693 5.542017 3.072714 4.173897 4.193042 19 H 4.078108 5.136530 3.841888 4.112044 4.897048 20 H 4.078128 3.841820 5.136610 3.294286 4.232142 21 H 4.059719 3.072715 5.542051 2.517551 2.544324 22 H 3.123853 2.884419 4.332057 3.721033 2.450863 23 H 3.123866 4.332083 2.884406 4.391916 3.385511 16 17 18 19 20 16 H 0.000000 17 H 1.806916 0.000000 18 H 2.517557 2.544320 0.000000 19 H 3.294273 4.232137 2.469534 0.000000 20 H 4.112019 4.897048 4.331692 2.630748 0.000000 21 H 4.173886 4.193054 4.814204 4.331692 2.469534 22 H 4.391950 3.385575 4.215352 4.926853 4.249008 23 H 3.721024 2.450852 2.527270 4.249017 4.926855 21 22 23 21 H 0.000000 22 H 2.527263 0.000000 23 H 4.215336 2.364265 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074499 0.8813337 0.6591010 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1314918318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170375581 A.U. after 5 cycles NFock= 4 Conv=0.44D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003035 0.000000220 -0.000011852 2 6 0.000003034 -0.000000140 -0.000011976 3 6 -0.000007481 -0.000000218 0.000013013 4 6 -0.000038505 -0.000000038 0.000014858 5 6 -0.000038467 -0.000000148 0.000014926 6 6 -0.000007435 0.000000182 0.000013149 7 6 0.000000317 0.000000036 0.000024780 8 6 0.000000338 -0.000000024 0.000024764 9 6 0.000008976 -0.000000371 0.000001375 10 6 0.000009001 0.000000409 0.000001274 11 8 0.000017832 0.000000032 -0.000015479 12 8 0.000029567 -0.000000702 -0.000035476 13 8 0.000029498 0.000000766 -0.000035136 14 1 -0.000000664 0.000000029 -0.000002407 15 1 0.000001935 0.000000019 -0.000001134 16 1 -0.000000665 -0.000000029 -0.000002426 17 1 0.000001938 0.000000001 -0.000001149 18 1 -0.000000664 -0.000000010 0.000001164 19 1 -0.000005234 0.000000012 0.000001416 20 1 -0.000005228 -0.000000036 0.000001427 21 1 -0.000000655 0.000000007 0.000001185 22 1 -0.000000242 -0.000000366 0.000001854 23 1 -0.000000230 0.000000367 0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038505 RMS 0.000012302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001022071 Magnitude of analytic gradient = 0.0001021917 Magnitude of difference = 0.0000001133 Angle between gradients (degrees)= 0.0629 Pt 25 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.176071111 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449853 0.763131 -0.541958 2 6 0 -2.449846 -0.763217 -0.541868 3 6 0 -1.156834 -1.289674 0.100624 4 6 0 -1.049756 -0.671889 1.466246 5 6 0 -1.049771 0.672040 1.466176 6 6 0 -1.156856 1.289678 0.100489 7 6 0 0.003561 0.774288 -0.763507 8 6 0 0.003565 -0.774354 -0.763439 9 6 0 1.364451 -1.142573 -0.219272 10 6 0 1.364435 1.142561 -0.219344 11 8 0 2.121112 0.000008 0.057396 12 8 0 1.915937 2.209359 -0.005643 13 8 0 1.915974 -2.209350 -0.005521 14 1 0 -3.326419 1.151090 0.035888 15 1 0 -2.533170 1.153573 -1.587594 16 1 0 -3.326400 -1.151117 0.036035 17 1 0 -2.533173 -1.153782 -1.587458 18 1 0 -1.146956 -2.407097 0.139149 19 1 0 -0.985763 -1.315252 2.348331 20 1 0 -0.985793 1.315496 2.348195 21 1 0 -1.146999 2.407106 0.138896 22 1 0 -0.092011 1.182053 -1.803603 23 1 0 -0.092026 -1.182211 -1.803497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526349 0.000000 3 C 2.509745 1.536826 0.000000 4 C 2.837682 2.449717 1.502679 0.000000 5 C 2.449720 2.837677 2.392595 1.343929 0.000000 6 C 1.536826 2.509746 2.579352 2.392595 1.502679 7 C 2.463423 2.903834 2.520551 2.858795 2.468087 8 C 2.903821 2.463421 1.535801 2.468092 2.858803 9 C 4.276067 3.846666 2.545751 2.981762 3.458615 10 C 3.846666 4.276067 3.517803 3.458578 2.981738 11 O 4.672826 4.672824 3.522794 3.534220 3.534231 12 O 4.630263 5.308842 4.657944 4.389007 3.650346 13 O 5.308847 4.630265 3.209240 3.650402 4.389071 14 H 1.119279 2.183290 3.266285 3.248442 2.730996 15 H 1.119259 2.185079 3.273200 3.854707 3.428973 16 H 2.183290 1.119279 2.174945 2.730983 3.248421 17 H 2.185079 1.119259 2.182291 3.428972 3.854709 18 H 3.494538 2.205368 1.118131 2.186683 3.354330 19 H 3.849287 3.286569 2.254353 1.093657 2.175230 20 H 3.286573 3.849281 3.444958 2.175230 1.093657 21 H 2.205367 3.494539 3.696991 3.354330 2.186683 22 H 2.706781 3.306877 3.296872 3.878955 3.445123 23 H 3.306839 2.706765 2.184271 3.445126 3.878954 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 C 2.520551 1.548642 0.000000 9 C 3.517823 2.413000 1.511196 0.000000 10 C 2.545750 1.511196 2.412999 2.285133 0.000000 11 O 3.522809 2.399461 2.399461 1.398060 1.398060 12 O 3.209226 2.508180 3.624081 3.403707 1.219788 13 O 4.657974 3.624081 2.508179 1.219788 3.403707 14 H 2.174945 3.445255 3.928747 5.227835 4.697800 15 H 2.182290 2.694064 3.291072 4.726102 4.130805 16 H 3.266276 3.928752 3.445254 4.697801 5.227820 17 H 3.273211 3.291104 2.694069 4.130802 4.726126 18 H 3.696991 3.501384 2.191852 2.834546 4.362989 19 H 3.444957 3.876659 3.309752 3.485098 4.261130 20 H 2.254353 3.309746 3.876670 4.261177 3.485073 21 H 1.118131 2.191852 3.501385 4.363013 2.834557 22 H 2.184272 1.121251 2.217792 3.167850 2.152363 23 H 3.296857 2.217793 1.121251 2.152363 3.167867 11 12 13 14 15 11 O 0.000000 12 O 2.219753 0.000000 13 O 2.219753 4.418709 0.000000 14 H 5.567859 5.348267 6.227115 0.000000 15 H 5.069423 4.838575 5.797162 1.806916 0.000000 16 H 5.567848 6.227089 5.348277 2.302207 2.928648 17 H 5.069432 5.797192 4.838559 2.928639 2.307355 18 H 4.059693 5.542017 3.072715 4.173897 4.193042 19 H 4.078108 5.136530 3.841888 4.112045 4.897048 20 H 4.078128 3.841820 5.136611 3.294286 4.232142 21 H 4.059719 3.072715 5.542051 2.517551 2.544324 22 H 3.123853 2.884419 4.332057 3.721033 2.450863 23 H 3.123867 4.332083 2.884406 4.391916 3.385511 16 17 18 19 20 16 H 0.000000 17 H 1.806916 0.000000 18 H 2.517557 2.544320 0.000000 19 H 3.294273 4.232137 2.469534 0.000000 20 H 4.112019 4.897048 4.331692 2.630748 0.000000 21 H 4.173886 4.193054 4.814204 4.331692 2.469534 22 H 4.391950 3.385575 4.215352 4.926853 4.249008 23 H 3.721024 2.450852 2.527270 4.249017 4.926855 21 22 23 21 H 0.000000 22 H 2.527263 0.000000 23 H 4.215336 2.364264 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074499 0.8813337 0.6591010 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1314918970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170375587 A.U. after 2 cycles NFock= 1 Conv=0.40D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003031 0.000000216 -0.000011844 2 6 0.000003038 -0.000000142 -0.000011983 3 6 -0.000007484 -0.000000218 0.000013017 4 6 -0.000038510 -0.000000034 0.000014856 5 6 -0.000038451 -0.000000146 0.000014920 6 6 -0.000007440 0.000000182 0.000013135 7 6 0.000000307 0.000000044 0.000024790 8 6 0.000000326 -0.000000030 0.000024769 9 6 0.000008985 -0.000000422 0.000001398 10 6 0.000008980 0.000000463 0.000001336 11 8 0.000017922 0.000000032 -0.000015568 12 8 0.000029547 -0.000000744 -0.000035484 13 8 0.000029448 0.000000804 -0.000035117 14 1 -0.000000661 0.000000024 -0.000002400 15 1 0.000001927 0.000000023 -0.000001131 16 1 -0.000000669 -0.000000034 -0.000002434 17 1 0.000001947 0.000000005 -0.000001154 18 1 -0.000000663 -0.000000010 0.000001165 19 1 -0.000005234 0.000000013 0.000001417 20 1 -0.000005225 -0.000000035 0.000001427 21 1 -0.000000657 0.000000007 0.000001184 22 1 -0.000000236 -0.000000364 0.000001854 23 1 -0.000000228 0.000000368 0.000001850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038510 RMS 0.000012303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001021927 Magnitude of analytic gradient = 0.0001021956 Magnitude of difference = 0.0000001199 Angle between gradients (degrees)= 0.0672 Pt 25 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.176072831 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449854 0.763131 -0.541957 2 6 0 -2.449846 -0.763217 -0.541869 3 6 0 -1.156834 -1.289674 0.100624 4 6 0 -1.049756 -0.671889 1.466246 5 6 0 -1.049771 0.672040 1.466176 6 6 0 -1.156856 1.289678 0.100490 7 6 0 0.003561 0.774288 -0.763507 8 6 0 0.003565 -0.774354 -0.763439 9 6 0 1.364451 -1.142573 -0.219272 10 6 0 1.364435 1.142561 -0.219345 11 8 0 2.121113 0.000008 0.057394 12 8 0 1.915937 2.209359 -0.005642 13 8 0 1.915973 -2.209350 -0.005520 14 1 0 -3.326419 1.151089 0.035890 15 1 0 -2.533171 1.153573 -1.587593 16 1 0 -3.326400 -1.151118 0.036034 17 1 0 -2.533172 -1.153782 -1.587458 18 1 0 -1.146956 -2.407097 0.139149 19 1 0 -0.985763 -1.315252 2.348331 20 1 0 -0.985793 1.315496 2.348195 21 1 0 -1.146999 2.407106 0.138896 22 1 0 -0.092011 1.182053 -1.803602 23 1 0 -0.092026 -1.182211 -1.803497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509745 1.536826 0.000000 4 C 2.837682 2.449718 1.502679 0.000000 5 C 2.449720 2.837678 2.392595 1.343929 0.000000 6 C 1.536826 2.509746 2.579352 2.392595 1.502679 7 C 2.463423 2.903834 2.520551 2.858795 2.468087 8 C 2.903821 2.463421 1.535801 2.468092 2.858803 9 C 4.276067 3.846665 2.545751 2.981762 3.458615 10 C 3.846666 4.276067 3.517803 3.458578 2.981738 11 O 4.672827 4.672824 3.522795 3.534221 3.534233 12 O 4.630263 5.308842 4.657944 4.389007 3.650346 13 O 5.308847 4.630264 3.209239 3.650401 4.389070 14 H 1.119279 2.183290 3.266285 3.248441 2.730995 15 H 1.119259 2.185079 3.273200 3.854707 3.428973 16 H 2.183290 1.119279 2.174945 2.730984 3.248422 17 H 2.185079 1.119259 2.182291 3.428972 3.854709 18 H 3.494538 2.205368 1.118131 2.186683 3.354330 19 H 3.849287 3.286569 2.254353 1.093657 2.175230 20 H 3.286573 3.849281 3.444958 2.175230 1.093657 21 H 2.205367 3.494539 3.696991 3.354330 2.186683 22 H 2.706782 3.306877 3.296872 3.878955 3.445123 23 H 3.306840 2.706764 2.184271 3.445126 3.878954 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 C 2.520551 1.548642 0.000000 9 C 3.517823 2.413000 1.511196 0.000000 10 C 2.545750 1.511196 2.412999 2.285133 0.000000 11 O 3.522809 2.399461 2.399461 1.398060 1.398060 12 O 3.209226 2.508180 3.624081 3.403707 1.219788 13 O 4.657974 3.624081 2.508179 1.219788 3.403707 14 H 2.174945 3.445255 3.928747 5.227835 4.697800 15 H 2.182291 2.694065 3.291073 4.726103 4.130806 16 H 3.266276 3.928752 3.445254 4.697801 5.227821 17 H 3.273211 3.291103 2.694069 4.130801 4.726125 18 H 3.696991 3.501384 2.191852 2.834546 4.362989 19 H 3.444957 3.876659 3.309752 3.485098 4.261130 20 H 2.254353 3.309746 3.876670 4.261177 3.485073 21 H 1.118131 2.191852 3.501385 4.363013 2.834557 22 H 2.184272 1.121251 2.217792 3.167850 2.152363 23 H 3.296857 2.217793 1.121251 2.152362 3.167867 11 12 13 14 15 11 O 0.000000 12 O 2.219753 0.000000 13 O 2.219753 4.418709 0.000000 14 H 5.567859 5.348267 6.227114 0.000000 15 H 5.069424 4.838576 5.797163 1.806916 0.000000 16 H 5.567849 6.227089 5.348276 2.302207 2.928648 17 H 5.069431 5.797191 4.838558 2.928640 2.307355 18 H 4.059694 5.542017 3.072714 4.173897 4.193042 19 H 4.078110 5.136530 3.841887 4.112043 4.897048 20 H 4.078129 3.841819 5.136610 3.294286 4.232142 21 H 4.059719 3.072715 5.542051 2.517551 2.544324 22 H 3.123853 2.884419 4.332058 3.721033 2.450864 23 H 3.123866 4.332083 2.884406 4.391917 3.385512 16 17 18 19 20 16 H 0.000000 17 H 1.806916 0.000000 18 H 2.517557 2.544320 0.000000 19 H 3.294274 4.232137 2.469534 0.000000 20 H 4.112020 4.897048 4.331692 2.630748 0.000000 21 H 4.173886 4.193053 4.814204 4.331692 2.469534 22 H 4.391950 3.385574 4.215352 4.926853 4.249008 23 H 3.721023 2.450851 2.527270 4.249016 4.926855 21 22 23 21 H 0.000000 22 H 2.527263 0.000000 23 H 4.215336 2.364264 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074499 0.8813337 0.6591010 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1314899709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170375534 A.U. after 4 cycles NFock= 3 Conv=0.49D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003036 0.000000219 -0.000011852 2 6 0.000003030 -0.000000140 -0.000011973 3 6 -0.000007477 -0.000000218 0.000013007 4 6 -0.000038497 -0.000000040 0.000014855 5 6 -0.000038469 -0.000000152 0.000014925 6 6 -0.000007430 0.000000182 0.000013156 7 6 0.000000316 0.000000040 0.000024779 8 6 0.000000333 -0.000000029 0.000024761 9 6 0.000008973 -0.000000405 0.000001375 10 6 0.000009016 0.000000442 0.000001252 11 8 0.000017823 0.000000034 -0.000015415 12 8 0.000029558 -0.000000730 -0.000035493 13 8 0.000029503 0.000000796 -0.000035160 14 1 -0.000000668 0.000000033 -0.000002409 15 1 0.000001939 0.000000018 -0.000001139 16 1 -0.000000661 -0.000000025 -0.000002423 17 1 0.000001933 0.000000000 -0.000001145 18 1 -0.000000664 -0.000000010 0.000001163 19 1 -0.000005235 0.000000012 0.000001416 20 1 -0.000005229 -0.000000035 0.000001429 21 1 -0.000000655 0.000000007 0.000001186 22 1 -0.000000243 -0.000000365 0.000001854 23 1 -0.000000231 0.000000367 0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038497 RMS 0.000012302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001021929 Magnitude of analytic gradient = 0.0001021906 Magnitude of difference = 0.0000001325 Angle between gradients (degrees)= 0.0743 Pt 25 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.176067573 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449853 0.763131 -0.541958 2 6 0 -2.449846 -0.763217 -0.541868 3 6 0 -1.156834 -1.289674 0.100624 4 6 0 -1.049756 -0.671889 1.466246 5 6 0 -1.049771 0.672040 1.466176 6 6 0 -1.156856 1.289678 0.100489 7 6 0 0.003561 0.774288 -0.763507 8 6 0 0.003565 -0.774354 -0.763439 9 6 0 1.364451 -1.142573 -0.219272 10 6 0 1.364435 1.142561 -0.219344 11 8 0 2.121112 0.000008 0.057396 12 8 0 1.915937 2.209359 -0.005643 13 8 0 1.915974 -2.209350 -0.005521 14 1 0 -3.326419 1.151090 0.035888 15 1 0 -2.533170 1.153573 -1.587594 16 1 0 -3.326400 -1.151117 0.036035 17 1 0 -2.533173 -1.153782 -1.587458 18 1 0 -1.146956 -2.407097 0.139149 19 1 0 -0.985763 -1.315252 2.348331 20 1 0 -0.985793 1.315496 2.348195 21 1 0 -1.146999 2.407106 0.138896 22 1 0 -0.092011 1.182053 -1.803603 23 1 0 -0.092026 -1.182211 -1.803497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509745 1.536826 0.000000 4 C 2.837682 2.449717 1.502679 0.000000 5 C 2.449720 2.837677 2.392595 1.343929 0.000000 6 C 1.536826 2.509746 2.579352 2.392595 1.502679 7 C 2.463423 2.903834 2.520551 2.858795 2.468087 8 C 2.903821 2.463421 1.535801 2.468092 2.858803 9 C 4.276067 3.846666 2.545751 2.981762 3.458615 10 C 3.846666 4.276067 3.517803 3.458578 2.981738 11 O 4.672826 4.672824 3.522794 3.534220 3.534231 12 O 4.630263 5.308842 4.657944 4.389007 3.650346 13 O 5.308847 4.630265 3.209240 3.650402 4.389071 14 H 1.119279 2.183290 3.266285 3.248441 2.730996 15 H 1.119259 2.185079 3.273200 3.854707 3.428973 16 H 2.183290 1.119279 2.174945 2.730983 3.248421 17 H 2.185079 1.119259 2.182291 3.428972 3.854709 18 H 3.494538 2.205368 1.118131 2.186683 3.354330 19 H 3.849287 3.286569 2.254353 1.093657 2.175230 20 H 3.286573 3.849281 3.444958 2.175230 1.093657 21 H 2.205367 3.494539 3.696991 3.354330 2.186683 22 H 2.706781 3.306877 3.296872 3.878955 3.445123 23 H 3.306839 2.706765 2.184271 3.445126 3.878954 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 C 2.520551 1.548642 0.000000 9 C 3.517823 2.413000 1.511196 0.000000 10 C 2.545750 1.511196 2.412999 2.285133 0.000000 11 O 3.522809 2.399461 2.399461 1.398060 1.398060 12 O 3.209226 2.508180 3.624081 3.403707 1.219788 13 O 4.657974 3.624081 2.508179 1.219788 3.403707 14 H 2.174945 3.445255 3.928747 5.227835 4.697800 15 H 2.182290 2.694064 3.291073 4.726102 4.130805 16 H 3.266276 3.928752 3.445254 4.697801 5.227820 17 H 3.273211 3.291104 2.694069 4.130802 4.726126 18 H 3.696991 3.501384 2.191852 2.834546 4.362989 19 H 3.444957 3.876659 3.309752 3.485098 4.261130 20 H 2.254353 3.309746 3.876670 4.261177 3.485073 21 H 1.118131 2.191852 3.501385 4.363013 2.834557 22 H 2.184272 1.121251 2.217792 3.167850 2.152363 23 H 3.296857 2.217793 1.121251 2.152363 3.167867 11 12 13 14 15 11 O 0.000000 12 O 2.219753 0.000000 13 O 2.219753 4.418709 0.000000 14 H 5.567859 5.348267 6.227115 0.000000 15 H 5.069423 4.838576 5.797162 1.806916 0.000000 16 H 5.567848 6.227089 5.348277 2.302207 2.928648 17 H 5.069432 5.797192 4.838559 2.928639 2.307355 18 H 4.059693 5.542017 3.072715 4.173897 4.193042 19 H 4.078108 5.136530 3.841888 4.112044 4.897048 20 H 4.078128 3.841820 5.136611 3.294286 4.232142 21 H 4.059719 3.072715 5.542051 2.517551 2.544324 22 H 3.123853 2.884419 4.332057 3.721033 2.450863 23 H 3.123867 4.332083 2.884406 4.391917 3.385511 16 17 18 19 20 16 H 0.000000 17 H 1.806916 0.000000 18 H 2.517557 2.544320 0.000000 19 H 3.294273 4.232137 2.469534 0.000000 20 H 4.112019 4.897048 4.331692 2.630748 0.000000 21 H 4.173886 4.193054 4.814204 4.331692 2.469534 22 H 4.391950 3.385575 4.215352 4.926853 4.249008 23 H 3.721024 2.450852 2.527270 4.249017 4.926855 21 22 23 21 H 0.000000 22 H 2.527263 0.000000 23 H 4.215336 2.364265 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074498 0.8813337 0.6591010 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1314921118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170375587 A.U. after 4 cycles NFock= 3 Conv=0.52D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003035 0.000000220 -0.000011853 2 6 0.000003034 -0.000000139 -0.000011975 3 6 -0.000007480 -0.000000218 0.000013010 4 6 -0.000038506 -0.000000035 0.000014857 5 6 -0.000038458 -0.000000147 0.000014920 6 6 -0.000007439 0.000000181 0.000013141 7 6 0.000000305 0.000000045 0.000024792 8 6 0.000000324 -0.000000032 0.000024772 9 6 0.000008978 -0.000000442 0.000001405 10 6 0.000008991 0.000000472 0.000001314 11 8 0.000017907 0.000000033 -0.000015512 12 8 0.000029547 -0.000000750 -0.000035496 13 8 0.000029466 0.000000822 -0.000035154 14 1 -0.000000660 0.000000027 -0.000002408 15 1 0.000001933 0.000000018 -0.000001131 16 1 -0.000000670 -0.000000030 -0.000002425 17 1 0.000001940 0.000000000 -0.000001154 18 1 -0.000000663 -0.000000010 0.000001164 19 1 -0.000005234 0.000000012 0.000001417 20 1 -0.000005226 -0.000000036 0.000001426 21 1 -0.000000656 0.000000006 0.000001185 22 1 -0.000000239 -0.000000364 0.000001854 23 1 -0.000000228 0.000000367 0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038506 RMS 0.000012305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001021934 Magnitude of analytic gradient = 0.0001022091 Magnitude of difference = 0.0000000648 Angle between gradients (degrees)= 0.0352 Pt 25 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.176071895 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449853 0.763131 -0.541958 2 6 0 -2.449846 -0.763217 -0.541868 3 6 0 -1.156834 -1.289674 0.100624 4 6 0 -1.049756 -0.671889 1.466246 5 6 0 -1.049771 0.672040 1.466176 6 6 0 -1.156856 1.289678 0.100489 7 6 0 0.003561 0.774288 -0.763507 8 6 0 0.003565 -0.774354 -0.763439 9 6 0 1.364451 -1.142573 -0.219272 10 6 0 1.364435 1.142561 -0.219344 11 8 0 2.121112 0.000008 0.057395 12 8 0 1.915937 2.209359 -0.005643 13 8 0 1.915974 -2.209350 -0.005520 14 1 0 -3.326419 1.151090 0.035889 15 1 0 -2.533170 1.153573 -1.587594 16 1 0 -3.326400 -1.151117 0.036035 17 1 0 -2.533173 -1.153782 -1.587457 18 1 0 -1.146956 -2.407097 0.139149 19 1 0 -0.985762 -1.315252 2.348332 20 1 0 -0.985793 1.315496 2.348195 21 1 0 -1.146999 2.407106 0.138896 22 1 0 -0.092011 1.182053 -1.803603 23 1 0 -0.092026 -1.182211 -1.803497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509745 1.536826 0.000000 4 C 2.837682 2.449717 1.502679 0.000000 5 C 2.449720 2.837677 2.392595 1.343929 0.000000 6 C 1.536826 2.509746 2.579352 2.392595 1.502679 7 C 2.463423 2.903834 2.520551 2.858795 2.468087 8 C 2.903821 2.463421 1.535801 2.468092 2.858803 9 C 4.276067 3.846666 2.545751 2.981762 3.458615 10 C 3.846666 4.276067 3.517803 3.458578 2.981738 11 O 4.672827 4.672824 3.522794 3.534220 3.534232 12 O 4.630263 5.308842 4.657944 4.389007 3.650346 13 O 5.308847 4.630265 3.209240 3.650402 4.389071 14 H 1.119279 2.183290 3.266285 3.248441 2.730996 15 H 1.119259 2.185079 3.273200 3.854707 3.428973 16 H 2.183290 1.119279 2.174945 2.730983 3.248421 17 H 2.185079 1.119259 2.182291 3.428972 3.854709 18 H 3.494538 2.205368 1.118131 2.186683 3.354330 19 H 3.849287 3.286569 2.254353 1.093657 2.175230 20 H 3.286573 3.849281 3.444958 2.175230 1.093657 21 H 2.205367 3.494539 3.696991 3.354330 2.186683 22 H 2.706781 3.306877 3.296872 3.878955 3.445123 23 H 3.306839 2.706765 2.184271 3.445126 3.878954 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 C 2.520551 1.548642 0.000000 9 C 3.517823 2.413000 1.511196 0.000000 10 C 2.545750 1.511196 2.412999 2.285133 0.000000 11 O 3.522809 2.399461 2.399461 1.398060 1.398060 12 O 3.209226 2.508180 3.624081 3.403707 1.219788 13 O 4.657974 3.624081 2.508179 1.219788 3.403707 14 H 2.174945 3.445255 3.928747 5.227835 4.697800 15 H 2.182290 2.694064 3.291073 4.726102 4.130805 16 H 3.266276 3.928752 3.445254 4.697801 5.227820 17 H 3.273211 3.291104 2.694069 4.130802 4.726126 18 H 3.696991 3.501384 2.191852 2.834546 4.362989 19 H 3.444957 3.876659 3.309752 3.485098 4.261130 20 H 2.254353 3.309746 3.876670 4.261177 3.485073 21 H 1.118131 2.191852 3.501385 4.363013 2.834557 22 H 2.184272 1.121251 2.217792 3.167850 2.152363 23 H 3.296856 2.217793 1.121251 2.152363 3.167867 11 12 13 14 15 11 O 0.000000 12 O 2.219753 0.000000 13 O 2.219753 4.418709 0.000000 14 H 5.567859 5.348267 6.227115 0.000000 15 H 5.069423 4.838576 5.797162 1.806916 0.000000 16 H 5.567848 6.227089 5.348277 2.302207 2.928648 17 H 5.069432 5.797192 4.838559 2.928639 2.307355 18 H 4.059694 5.542017 3.072714 4.173897 4.193042 19 H 4.078108 5.136530 3.841888 4.112044 4.897048 20 H 4.078128 3.841820 5.136610 3.294286 4.232142 21 H 4.059719 3.072715 5.542051 2.517551 2.544324 22 H 3.123853 2.884419 4.332057 3.721033 2.450863 23 H 3.123866 4.332083 2.884406 4.391916 3.385511 16 17 18 19 20 16 H 0.000000 17 H 1.806916 0.000000 18 H 2.517557 2.544320 0.000000 19 H 3.294273 4.232137 2.469534 0.000000 20 H 4.112019 4.897048 4.331692 2.630748 0.000000 21 H 4.173886 4.193054 4.814204 4.331692 2.469534 22 H 4.391950 3.385575 4.215352 4.926853 4.249008 23 H 3.721024 2.450852 2.527270 4.249016 4.926855 21 22 23 21 H 0.000000 22 H 2.527263 0.000000 23 H 4.215336 2.364264 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074499 0.8813337 0.6591010 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1314916022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170375576 A.U. after 2 cycles NFock= 1 Conv=0.82D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003033 0.000000219 -0.000011849 2 6 0.000003034 -0.000000139 -0.000011976 3 6 -0.000007476 -0.000000217 0.000013015 4 6 -0.000038501 -0.000000037 0.000014857 5 6 -0.000038470 -0.000000148 0.000014926 6 6 -0.000007431 0.000000182 0.000013150 7 6 0.000000314 0.000000041 0.000024777 8 6 0.000000334 -0.000000030 0.000024756 9 6 0.000008979 -0.000000419 0.000001384 10 6 0.000008999 0.000000454 0.000001291 11 8 0.000017796 0.000000032 -0.000015297 12 8 0.000029592 -0.000000740 -0.000035585 13 8 0.000029516 0.000000806 -0.000035234 14 1 -0.000000663 0.000000028 -0.000002405 15 1 0.000001933 0.000000020 -0.000001134 16 1 -0.000000666 -0.000000030 -0.000002426 17 1 0.000001938 0.000000002 -0.000001151 18 1 -0.000000664 -0.000000010 0.000001164 19 1 -0.000005236 0.000000012 0.000001417 20 1 -0.000005231 -0.000000035 0.000001429 21 1 -0.000000655 0.000000007 0.000001185 22 1 -0.000000243 -0.000000364 0.000001855 23 1 -0.000000231 0.000000367 0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038501 RMS 0.000012308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001022063 Magnitude of analytic gradient = 0.0001022400 Magnitude of difference = 0.0000002521 Angle between gradients (degrees)= 0.1401 Pt 25 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.176066586 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449853 0.763131 -0.541958 2 6 0 -2.449846 -0.763217 -0.541868 3 6 0 -1.156834 -1.289674 0.100624 4 6 0 -1.049756 -0.671889 1.466246 5 6 0 -1.049771 0.672040 1.466176 6 6 0 -1.156856 1.289678 0.100489 7 6 0 0.003561 0.774288 -0.763508 8 6 0 0.003565 -0.774354 -0.763439 9 6 0 1.364450 -1.142573 -0.219271 10 6 0 1.364434 1.142561 -0.219344 11 8 0 2.121111 0.000008 0.057399 12 8 0 1.915938 2.209359 -0.005645 13 8 0 1.915975 -2.209350 -0.005523 14 1 0 -3.326419 1.151090 0.035889 15 1 0 -2.533171 1.153573 -1.587594 16 1 0 -3.326400 -1.151117 0.036035 17 1 0 -2.533173 -1.153782 -1.587458 18 1 0 -1.146956 -2.407097 0.139149 19 1 0 -0.985762 -1.315252 2.348331 20 1 0 -0.985793 1.315496 2.348194 21 1 0 -1.146999 2.407106 0.138896 22 1 0 -0.092011 1.182053 -1.803603 23 1 0 -0.092026 -1.182211 -1.803497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509745 1.536826 0.000000 4 C 2.837682 2.449717 1.502679 0.000000 5 C 2.449720 2.837677 2.392595 1.343929 0.000000 6 C 1.536826 2.509746 2.579352 2.392595 1.502679 7 C 2.463423 2.903834 2.520551 2.858795 2.468087 8 C 2.903821 2.463421 1.535802 2.468092 2.858803 9 C 4.276067 3.846665 2.545751 2.981761 3.458615 10 C 3.846666 4.276067 3.517803 3.458577 2.981737 11 O 4.672826 4.672823 3.522792 3.534217 3.534228 12 O 4.630264 5.308843 4.657945 4.389008 3.650348 13 O 5.308848 4.630265 3.209240 3.650403 4.389072 14 H 1.119279 2.183290 3.266285 3.248441 2.730996 15 H 1.119259 2.185079 3.273200 3.854707 3.428973 16 H 2.183290 1.119279 2.174945 2.730983 3.248421 17 H 2.185079 1.119259 2.182291 3.428972 3.854709 18 H 3.494538 2.205368 1.118131 2.186683 3.354330 19 H 3.849287 3.286569 2.254353 1.093657 2.175230 20 H 3.286573 3.849281 3.444958 2.175230 1.093657 21 H 2.205367 3.494539 3.696991 3.354330 2.186683 22 H 2.706782 3.306877 3.296872 3.878955 3.445123 23 H 3.306840 2.706765 2.184271 3.445126 3.878954 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 C 2.520551 1.548642 0.000000 9 C 3.517823 2.413000 1.511196 0.000000 10 C 2.545750 1.511196 2.412999 2.285133 0.000000 11 O 3.522807 2.399461 2.399461 1.398060 1.398060 12 O 3.209227 2.508180 3.624081 3.403707 1.219788 13 O 4.657975 3.624081 2.508179 1.219788 3.403707 14 H 2.174945 3.445255 3.928747 5.227834 4.697800 15 H 2.182290 2.694064 3.291073 4.726102 4.130805 16 H 3.266276 3.928752 3.445254 4.697800 5.227820 17 H 3.273211 3.291104 2.694070 4.130802 4.726126 18 H 3.696991 3.501384 2.191852 2.834546 4.362989 19 H 3.444957 3.876659 3.309752 3.485097 4.261130 20 H 2.254353 3.309746 3.876670 4.261176 3.485072 21 H 1.118131 2.191852 3.501385 4.363013 2.834556 22 H 2.184272 1.121251 2.217792 3.167850 2.152363 23 H 3.296857 2.217793 1.121251 2.152363 3.167867 11 12 13 14 15 11 O 0.000000 12 O 2.219753 0.000000 13 O 2.219753 4.418709 0.000000 14 H 5.567857 5.348268 6.227115 0.000000 15 H 5.069423 4.838576 5.797163 1.806916 0.000000 16 H 5.567846 6.227089 5.348278 2.302207 2.928648 17 H 5.069432 5.797192 4.838559 2.928639 2.307355 18 H 4.059692 5.542017 3.072715 4.173897 4.193042 19 H 4.078104 5.136531 3.841890 4.112044 4.897048 20 H 4.078124 3.841822 5.136612 3.294286 4.232142 21 H 4.059717 3.072716 5.542052 2.517551 2.544324 22 H 3.123854 2.884418 4.332057 3.721033 2.450864 23 H 3.123868 4.332082 2.884405 4.391917 3.385512 16 17 18 19 20 16 H 0.000000 17 H 1.806916 0.000000 18 H 2.517557 2.544320 0.000000 19 H 3.294273 4.232137 2.469534 0.000000 20 H 4.112019 4.897048 4.331692 2.630748 0.000000 21 H 4.173886 4.193054 4.814204 4.331692 2.469534 22 H 4.391950 3.385575 4.215352 4.926853 4.249008 23 H 3.721024 2.450853 2.527270 4.249016 4.926855 21 22 23 21 H 0.000000 22 H 2.527263 0.000000 23 H 4.215336 2.364265 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074498 0.8813338 0.6591010 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1314974479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170375708 A.U. after 5 cycles NFock= 4 Conv=0.44D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003036 0.000000217 -0.000011855 2 6 0.000003035 -0.000000140 -0.000011981 3 6 -0.000007486 -0.000000218 0.000013014 4 6 -0.000038520 -0.000000036 0.000014860 5 6 -0.000038464 -0.000000148 0.000014924 6 6 -0.000007444 0.000000182 0.000013143 7 6 0.000000303 0.000000049 0.000024799 8 6 0.000000320 -0.000000036 0.000024781 9 6 0.000008988 -0.000000469 0.000001400 10 6 0.000009006 0.000000509 0.000001302 11 8 0.000017978 0.000000033 -0.000015606 12 8 0.000029512 -0.000000779 -0.000035446 13 8 0.000029437 0.000000842 -0.000035110 14 1 -0.000000664 0.000000029 -0.000002408 15 1 0.000001935 0.000000019 -0.000001135 16 1 -0.000000668 -0.000000029 -0.000002428 17 1 0.000001941 0.000000001 -0.000001151 18 1 -0.000000663 -0.000000010 0.000001165 19 1 -0.000005235 0.000000013 0.000001418 20 1 -0.000005226 -0.000000035 0.000001427 21 1 -0.000000657 0.000000007 0.000001185 22 1 -0.000000237 -0.000000365 0.000001853 23 1 -0.000000228 0.000000368 0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038520 RMS 0.000012304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001022374 Magnitude of analytic gradient = 0.0001022034 Magnitude of difference = 0.0000002619 Angle between gradients (degrees)= 0.1455 Pt 25 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.176083004 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449853 0.763131 -0.541958 2 6 0 -2.449846 -0.763217 -0.541868 3 6 0 -1.156834 -1.289674 0.100624 4 6 0 -1.049756 -0.671889 1.466246 5 6 0 -1.049771 0.672040 1.466176 6 6 0 -1.156856 1.289678 0.100489 7 6 0 0.003561 0.774288 -0.763507 8 6 0 0.003565 -0.774354 -0.763439 9 6 0 1.364451 -1.142573 -0.219272 10 6 0 1.364435 1.142561 -0.219344 11 8 0 2.121112 0.000008 0.057395 12 8 0 1.915937 2.209359 -0.005643 13 8 0 1.915974 -2.209350 -0.005521 14 1 0 -3.326419 1.151090 0.035888 15 1 0 -2.533170 1.153573 -1.587594 16 1 0 -3.326400 -1.151117 0.036035 17 1 0 -2.533173 -1.153782 -1.587457 18 1 0 -1.146956 -2.407097 0.139149 19 1 0 -0.985762 -1.315252 2.348332 20 1 0 -0.985793 1.315496 2.348195 21 1 0 -1.146999 2.407106 0.138896 22 1 0 -0.092011 1.182053 -1.803603 23 1 0 -0.092026 -1.182211 -1.803497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509745 1.536826 0.000000 4 C 2.837682 2.449717 1.502679 0.000000 5 C 2.449720 2.837677 2.392595 1.343929 0.000000 6 C 1.536826 2.509746 2.579352 2.392595 1.502679 7 C 2.463423 2.903834 2.520551 2.858795 2.468087 8 C 2.903821 2.463421 1.535801 2.468092 2.858803 9 C 4.276067 3.846666 2.545751 2.981762 3.458615 10 C 3.846666 4.276067 3.517803 3.458578 2.981738 11 O 4.672827 4.672824 3.522794 3.534220 3.534232 12 O 4.630263 5.308842 4.657944 4.389007 3.650346 13 O 5.308847 4.630265 3.209240 3.650402 4.389071 14 H 1.119279 2.183290 3.266285 3.248441 2.730996 15 H 1.119259 2.185079 3.273200 3.854707 3.428973 16 H 2.183290 1.119279 2.174945 2.730983 3.248421 17 H 2.185079 1.119259 2.182291 3.428972 3.854709 18 H 3.494538 2.205368 1.118131 2.186683 3.354330 19 H 3.849287 3.286569 2.254353 1.093657 2.175230 20 H 3.286573 3.849281 3.444958 2.175230 1.093657 21 H 2.205367 3.494539 3.696991 3.354330 2.186683 22 H 2.706781 3.306877 3.296872 3.878955 3.445123 23 H 3.306839 2.706765 2.184271 3.445126 3.878954 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 C 2.520551 1.548642 0.000000 9 C 3.517823 2.413000 1.511196 0.000000 10 C 2.545750 1.511196 2.412999 2.285133 0.000000 11 O 3.522809 2.399461 2.399461 1.398060 1.398060 12 O 3.209226 2.508180 3.624081 3.403707 1.219788 13 O 4.657974 3.624081 2.508179 1.219788 3.403707 14 H 2.174945 3.445255 3.928747 5.227835 4.697800 15 H 2.182290 2.694064 3.291072 4.726102 4.130805 16 H 3.266276 3.928752 3.445254 4.697801 5.227820 17 H 3.273211 3.291104 2.694069 4.130802 4.726126 18 H 3.696991 3.501384 2.191852 2.834546 4.362989 19 H 3.444957 3.876659 3.309752 3.485098 4.261130 20 H 2.254353 3.309746 3.876670 4.261177 3.485073 21 H 1.118131 2.191852 3.501385 4.363013 2.834557 22 H 2.184272 1.121251 2.217792 3.167850 2.152363 23 H 3.296856 2.217793 1.121251 2.152363 3.167867 11 12 13 14 15 11 O 0.000000 12 O 2.219753 0.000000 13 O 2.219753 4.418709 0.000000 14 H 5.567859 5.348267 6.227115 0.000000 15 H 5.069423 4.838576 5.797162 1.806916 0.000000 16 H 5.567848 6.227089 5.348277 2.302207 2.928648 17 H 5.069432 5.797192 4.838559 2.928639 2.307355 18 H 4.059693 5.542017 3.072715 4.173897 4.193042 19 H 4.078108 5.136530 3.841888 4.112044 4.897048 20 H 4.078128 3.841820 5.136610 3.294286 4.232142 21 H 4.059719 3.072715 5.542051 2.517551 2.544324 22 H 3.123853 2.884419 4.332057 3.721033 2.450863 23 H 3.123866 4.332083 2.884406 4.391916 3.385511 16 17 18 19 20 16 H 0.000000 17 H 1.806916 0.000000 18 H 2.517557 2.544320 0.000000 19 H 3.294273 4.232137 2.469534 0.000000 20 H 4.112019 4.897048 4.331692 2.630748 0.000000 21 H 4.173886 4.193054 4.814204 4.331692 2.469534 22 H 4.391950 3.385575 4.215352 4.926853 4.249008 23 H 3.721024 2.450852 2.527270 4.249016 4.926855 21 22 23 21 H 0.000000 22 H 2.527263 0.000000 23 H 4.215336 2.364264 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074499 0.8813337 0.6591010 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1314917816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170375579 A.U. after 5 cycles NFock= 4 Conv=0.42D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003034 0.000000219 -0.000011851 2 6 0.000003034 -0.000000140 -0.000011977 3 6 -0.000007479 -0.000000219 0.000013015 4 6 -0.000038502 -0.000000036 0.000014858 5 6 -0.000038470 -0.000000148 0.000014924 6 6 -0.000007434 0.000000183 0.000013147 7 6 0.000000317 0.000000037 0.000024782 8 6 0.000000337 -0.000000025 0.000024762 9 6 0.000008980 -0.000000378 0.000001370 10 6 0.000008998 0.000000409 0.000001281 11 8 0.000017833 0.000000033 -0.000015480 12 8 0.000029570 -0.000000703 -0.000035481 13 8 0.000029492 0.000000773 -0.000035133 14 1 -0.000000663 0.000000028 -0.000002406 15 1 0.000001933 0.000000020 -0.000001133 16 1 -0.000000667 -0.000000030 -0.000002427 17 1 0.000001940 0.000000002 -0.000001151 18 1 -0.000000664 -0.000000010 0.000001164 19 1 -0.000005234 0.000000012 0.000001416 20 1 -0.000005228 -0.000000035 0.000001428 21 1 -0.000000655 0.000000007 0.000001186 22 1 -0.000000242 -0.000000365 0.000001854 23 1 -0.000000229 0.000000368 0.000001850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038502 RMS 0.000012302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001022065 Magnitude of analytic gradient = 0.0001021918 Magnitude of difference = 0.0000001054 Angle between gradients (degrees)= 0.0585 Pt 25 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.176070753 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449853 0.763131 -0.541958 2 6 0 -2.449846 -0.763217 -0.541869 3 6 0 -1.156834 -1.289674 0.100624 4 6 0 -1.049756 -0.671889 1.466246 5 6 0 -1.049771 0.672040 1.466176 6 6 0 -1.156856 1.289678 0.100489 7 6 0 0.003561 0.774288 -0.763507 8 6 0 0.003565 -0.774354 -0.763439 9 6 0 1.364451 -1.142573 -0.219272 10 6 0 1.364435 1.142561 -0.219344 11 8 0 2.121112 0.000008 0.057396 12 8 0 1.915937 2.209359 -0.005643 13 8 0 1.915974 -2.209350 -0.005520 14 1 0 -3.326419 1.151090 0.035889 15 1 0 -2.533170 1.153573 -1.587594 16 1 0 -3.326400 -1.151117 0.036035 17 1 0 -2.533173 -1.153782 -1.587458 18 1 0 -1.146956 -2.407097 0.139149 19 1 0 -0.985763 -1.315252 2.348331 20 1 0 -0.985793 1.315496 2.348195 21 1 0 -1.146999 2.407106 0.138896 22 1 0 -0.092011 1.182053 -1.803603 23 1 0 -0.092026 -1.182211 -1.803497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526349 0.000000 3 C 2.509745 1.536826 0.000000 4 C 2.837682 2.449717 1.502679 0.000000 5 C 2.449720 2.837677 2.392595 1.343929 0.000000 6 C 1.536826 2.509746 2.579352 2.392595 1.502679 7 C 2.463423 2.903834 2.520551 2.858795 2.468087 8 C 2.903821 2.463421 1.535801 2.468092 2.858803 9 C 4.276067 3.846666 2.545751 2.981762 3.458615 10 C 3.846666 4.276067 3.517803 3.458578 2.981738 11 O 4.672827 4.672824 3.522794 3.534220 3.534231 12 O 4.630263 5.308842 4.657944 4.389007 3.650346 13 O 5.308847 4.630265 3.209240 3.650402 4.389071 14 H 1.119279 2.183290 3.266285 3.248441 2.730996 15 H 1.119259 2.185079 3.273200 3.854707 3.428973 16 H 2.183290 1.119279 2.174945 2.730983 3.248421 17 H 2.185079 1.119259 2.182291 3.428972 3.854709 18 H 3.494538 2.205368 1.118131 2.186683 3.354330 19 H 3.849287 3.286569 2.254353 1.093657 2.175230 20 H 3.286573 3.849281 3.444958 2.175230 1.093657 21 H 2.205367 3.494539 3.696991 3.354330 2.186683 22 H 2.706781 3.306877 3.296872 3.878955 3.445123 23 H 3.306840 2.706765 2.184271 3.445126 3.878954 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 C 2.520551 1.548642 0.000000 9 C 3.517823 2.413000 1.511196 0.000000 10 C 2.545750 1.511196 2.412999 2.285133 0.000000 11 O 3.522809 2.399461 2.399461 1.398060 1.398060 12 O 3.209226 2.508180 3.624081 3.403707 1.219788 13 O 4.657974 3.624081 2.508179 1.219788 3.403707 14 H 2.174945 3.445255 3.928747 5.227835 4.697800 15 H 2.182290 2.694064 3.291073 4.726102 4.130805 16 H 3.266276 3.928752 3.445254 4.697801 5.227820 17 H 3.273211 3.291104 2.694069 4.130802 4.726126 18 H 3.696991 3.501384 2.191852 2.834546 4.362989 19 H 3.444957 3.876659 3.309752 3.485098 4.261130 20 H 2.254353 3.309746 3.876670 4.261177 3.485073 21 H 1.118131 2.191852 3.501385 4.363013 2.834557 22 H 2.184272 1.121251 2.217792 3.167850 2.152363 23 H 3.296857 2.217793 1.121251 2.152363 3.167867 11 12 13 14 15 11 O 0.000000 12 O 2.219753 0.000000 13 O 2.219753 4.418709 0.000000 14 H 5.567859 5.348267 6.227115 0.000000 15 H 5.069423 4.838576 5.797162 1.806916 0.000000 16 H 5.567848 6.227089 5.348277 2.302207 2.928648 17 H 5.069432 5.797192 4.838559 2.928639 2.307355 18 H 4.059693 5.542017 3.072715 4.173897 4.193042 19 H 4.078108 5.136530 3.841888 4.112044 4.897048 20 H 4.078128 3.841820 5.136610 3.294286 4.232142 21 H 4.059719 3.072715 5.542051 2.517551 2.544324 22 H 3.123853 2.884419 4.332057 3.721033 2.450863 23 H 3.123866 4.332083 2.884406 4.391917 3.385511 16 17 18 19 20 16 H 0.000000 17 H 1.806916 0.000000 18 H 2.517557 2.544320 0.000000 19 H 3.294273 4.232137 2.469534 0.000000 20 H 4.112019 4.897048 4.331692 2.630748 0.000000 21 H 4.173886 4.193054 4.814204 4.331692 2.469534 22 H 4.391950 3.385575 4.215352 4.926853 4.249008 23 H 3.721024 2.450852 2.527270 4.249017 4.926855 21 22 23 21 H 0.000000 22 H 2.527263 0.000000 23 H 4.215336 2.364264 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074499 0.8813337 0.6591010 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1314919225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170375581 A.U. after 2 cycles NFock= 1 Conv=0.41D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003037 0.000000215 -0.000011857 2 6 0.000003032 -0.000000143 -0.000011970 3 6 -0.000007481 -0.000000218 0.000013011 4 6 -0.000038508 -0.000000034 0.000014858 5 6 -0.000038453 -0.000000145 0.000014918 6 6 -0.000007444 0.000000182 0.000013139 7 6 0.000000310 0.000000043 0.000024787 8 6 0.000000323 -0.000000031 0.000024773 9 6 0.000008966 -0.000000420 0.000001443 10 6 0.000009000 0.000000465 0.000001292 11 8 0.000017919 0.000000030 -0.000015562 12 8 0.000029526 -0.000000744 -0.000035437 13 8 0.000029473 0.000000803 -0.000035173 14 1 -0.000000665 0.000000031 -0.000002411 15 1 0.000001938 0.000000015 -0.000001137 16 1 -0.000000665 -0.000000026 -0.000002423 17 1 0.000001936 -0.000000003 -0.000001148 18 1 -0.000000662 -0.000000010 0.000001166 19 1 -0.000005233 0.000000014 0.000001418 20 1 -0.000005224 -0.000000034 0.000001426 21 1 -0.000000658 0.000000007 0.000001183 22 1 -0.000000235 -0.000000365 0.000001853 23 1 -0.000000230 0.000000367 0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038508 RMS 0.000012303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001021935 Magnitude of analytic gradient = 0.0001021980 Magnitude of difference = 0.0000001288 Angle between gradients (degrees)= 0.0722 Pt 25 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.176072630 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449853 0.763131 -0.541958 2 6 0 -2.449846 -0.763217 -0.541868 3 6 0 -1.156834 -1.289674 0.100625 4 6 0 -1.049756 -0.671889 1.466246 5 6 0 -1.049772 0.672040 1.466176 6 6 0 -1.156856 1.289678 0.100489 7 6 0 0.003561 0.774288 -0.763507 8 6 0 0.003565 -0.774354 -0.763439 9 6 0 1.364451 -1.142573 -0.219272 10 6 0 1.364435 1.142560 -0.219344 11 8 0 2.121113 0.000008 0.057394 12 8 0 1.915937 2.209358 -0.005641 13 8 0 1.915974 -2.209351 -0.005521 14 1 0 -3.326420 1.151090 0.035887 15 1 0 -2.533170 1.153572 -1.587595 16 1 0 -3.326400 -1.151117 0.036036 17 1 0 -2.533173 -1.153783 -1.587457 18 1 0 -1.146956 -2.407097 0.139150 19 1 0 -0.985762 -1.315251 2.348332 20 1 0 -0.985793 1.315497 2.348194 21 1 0 -1.146999 2.407106 0.138896 22 1 0 -0.092010 1.182053 -1.803603 23 1 0 -0.092027 -1.182211 -1.803496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509745 1.536826 0.000000 4 C 2.837682 2.449717 1.502679 0.000000 5 C 2.449720 2.837677 2.392595 1.343929 0.000000 6 C 1.536826 2.509746 2.579352 2.392595 1.502679 7 C 2.463423 2.903834 2.520551 2.858795 2.468087 8 C 2.903821 2.463421 1.535801 2.468092 2.858803 9 C 4.276067 3.846666 2.545751 2.981763 3.458616 10 C 3.846666 4.276067 3.517803 3.458577 2.981738 11 O 4.672827 4.672825 3.522794 3.534221 3.534233 12 O 4.630263 5.308842 4.657943 4.389006 3.650345 13 O 5.308847 4.630265 3.209240 3.650403 4.389072 14 H 1.119279 2.183290 3.266285 3.248442 2.730996 15 H 1.119259 2.185079 3.273199 3.854707 3.428973 16 H 2.183290 1.119279 2.174945 2.730983 3.248421 17 H 2.185079 1.119259 2.182291 3.428972 3.854709 18 H 3.494538 2.205368 1.118131 2.186683 3.354330 19 H 3.849287 3.286569 2.254353 1.093657 2.175230 20 H 3.286573 3.849281 3.444958 2.175230 1.093657 21 H 2.205367 3.494539 3.696991 3.354330 2.186683 22 H 2.706781 3.306878 3.296872 3.878955 3.445123 23 H 3.306839 2.706765 2.184271 3.445126 3.878954 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 C 2.520551 1.548642 0.000000 9 C 3.517823 2.413000 1.511196 0.000000 10 C 2.545750 1.511196 2.412999 2.285133 0.000000 11 O 3.522809 2.399461 2.399461 1.398060 1.398060 12 O 3.209226 2.508180 3.624081 3.403707 1.219788 13 O 4.657974 3.624081 2.508179 1.219788 3.403707 14 H 2.174945 3.445255 3.928747 5.227835 4.697800 15 H 2.182290 2.694064 3.291072 4.726101 4.130805 16 H 3.266275 3.928752 3.445254 4.697801 5.227820 17 H 3.273212 3.291105 2.694070 4.130802 4.726127 18 H 3.696991 3.501384 2.191852 2.834546 4.362989 19 H 3.444957 3.876659 3.309752 3.485098 4.261130 20 H 2.254353 3.309746 3.876670 4.261178 3.485073 21 H 1.118131 2.191852 3.501385 4.363014 2.834557 22 H 2.184272 1.121251 2.217792 3.167849 2.152363 23 H 3.296856 2.217793 1.121251 2.152362 3.167867 11 12 13 14 15 11 O 0.000000 12 O 2.219753 0.000000 13 O 2.219753 4.418709 0.000000 14 H 5.567860 5.348267 6.227115 0.000000 15 H 5.069422 4.838575 5.797162 1.806916 0.000000 16 H 5.567848 6.227088 5.348277 2.302207 2.928648 17 H 5.069432 5.797193 4.838559 2.928639 2.307355 18 H 4.059694 5.542016 3.072714 4.173898 4.193042 19 H 4.078109 5.136528 3.841889 4.112045 4.897048 20 H 4.078130 3.841818 5.136611 3.294287 4.232142 21 H 4.059720 3.072714 5.542052 2.517550 2.544324 22 H 3.123852 2.884419 4.332057 3.721033 2.450863 23 H 3.123866 4.332083 2.884406 4.391916 3.385510 16 17 18 19 20 16 H 0.000000 17 H 1.806916 0.000000 18 H 2.517557 2.544320 0.000000 19 H 3.294273 4.232137 2.469534 0.000000 20 H 4.112018 4.897048 4.331692 2.630748 0.000000 21 H 4.173885 4.193054 4.814204 4.331692 2.469534 22 H 4.391950 3.385576 4.215353 4.926853 4.249008 23 H 3.721024 2.450853 2.527270 4.249017 4.926855 21 22 23 21 H 0.000000 22 H 2.527263 0.000000 23 H 4.215336 2.364264 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074499 0.8813337 0.6591010 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1314901312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170375538 A.U. after 4 cycles NFock= 3 Conv=0.49D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003031 0.000000218 -0.000011851 2 6 0.000003035 -0.000000140 -0.000011974 3 6 -0.000007476 -0.000000217 0.000013020 4 6 -0.000038499 -0.000000031 0.000014858 5 6 -0.000038467 -0.000000143 0.000014923 6 6 -0.000007431 0.000000183 0.000013143 7 6 0.000000312 0.000000040 0.000024782 8 6 0.000000337 -0.000000030 0.000024759 9 6 0.000009001 -0.000000422 0.000001326 10 6 0.000008991 0.000000429 0.000001301 11 8 0.000017826 0.000000033 -0.000015419 12 8 0.000029578 -0.000000721 -0.000035515 13 8 0.000029479 0.000000808 -0.000035136 14 1 -0.000000659 0.000000024 -0.000002404 15 1 0.000001931 0.000000022 -0.000001130 16 1 -0.000000670 -0.000000034 -0.000002428 17 1 0.000001942 0.000000003 -0.000001155 18 1 -0.000000664 -0.000000010 0.000001163 19 1 -0.000005235 0.000000011 0.000001417 20 1 -0.000005230 -0.000000036 0.000001429 21 1 -0.000000655 0.000000007 0.000001186 22 1 -0.000000244 -0.000000364 0.000001854 23 1 -0.000000230 0.000000368 0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038499 RMS 0.000012302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001021943 Magnitude of analytic gradient = 0.0001021907 Magnitude of difference = 0.0000001419 Angle between gradients (degrees)= 0.0796 Pt 25 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.176067821 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449853 0.763131 -0.541958 2 6 0 -2.449846 -0.763217 -0.541868 3 6 0 -1.156834 -1.289674 0.100624 4 6 0 -1.049756 -0.671889 1.466246 5 6 0 -1.049771 0.672040 1.466176 6 6 0 -1.156856 1.289678 0.100489 7 6 0 0.003561 0.774288 -0.763507 8 6 0 0.003565 -0.774354 -0.763439 9 6 0 1.364451 -1.142573 -0.219272 10 6 0 1.364435 1.142561 -0.219344 11 8 0 2.121112 0.000008 0.057396 12 8 0 1.915937 2.209359 -0.005643 13 8 0 1.915974 -2.209350 -0.005521 14 1 0 -3.326419 1.151090 0.035888 15 1 0 -2.533170 1.153573 -1.587594 16 1 0 -3.326400 -1.151117 0.036035 17 1 0 -2.533173 -1.153782 -1.587458 18 1 0 -1.146956 -2.407097 0.139149 19 1 0 -0.985763 -1.315252 2.348331 20 1 0 -0.985793 1.315496 2.348194 21 1 0 -1.146999 2.407106 0.138896 22 1 0 -0.092011 1.182053 -1.803603 23 1 0 -0.092026 -1.182211 -1.803497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509745 1.536826 0.000000 4 C 2.837682 2.449717 1.502679 0.000000 5 C 2.449720 2.837677 2.392595 1.343929 0.000000 6 C 1.536826 2.509746 2.579352 2.392595 1.502679 7 C 2.463423 2.903834 2.520551 2.858795 2.468087 8 C 2.903821 2.463421 1.535801 2.468093 2.858803 9 C 4.276067 3.846666 2.545751 2.981762 3.458615 10 C 3.846666 4.276067 3.517803 3.458578 2.981738 11 O 4.672826 4.672824 3.522794 3.534220 3.534231 12 O 4.630263 5.308842 4.657944 4.389007 3.650346 13 O 5.308847 4.630265 3.209240 3.650402 4.389071 14 H 1.119279 2.183290 3.266285 3.248441 2.730996 15 H 1.119259 2.185079 3.273200 3.854707 3.428973 16 H 2.183290 1.119279 2.174945 2.730983 3.248421 17 H 2.185079 1.119259 2.182291 3.428972 3.854709 18 H 3.494538 2.205368 1.118131 2.186683 3.354330 19 H 3.849287 3.286569 2.254353 1.093657 2.175230 20 H 3.286573 3.849281 3.444958 2.175230 1.093657 21 H 2.205367 3.494539 3.696991 3.354330 2.186683 22 H 2.706781 3.306877 3.296872 3.878955 3.445123 23 H 3.306839 2.706765 2.184271 3.445126 3.878954 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 C 2.520551 1.548642 0.000000 9 C 3.517823 2.413000 1.511196 0.000000 10 C 2.545750 1.511196 2.412999 2.285133 0.000000 11 O 3.522809 2.399461 2.399461 1.398060 1.398060 12 O 3.209226 2.508180 3.624081 3.403707 1.219788 13 O 4.657974 3.624081 2.508179 1.219788 3.403707 14 H 2.174945 3.445255 3.928747 5.227835 4.697800 15 H 2.182290 2.694064 3.291072 4.726102 4.130805 16 H 3.266276 3.928752 3.445254 4.697801 5.227820 17 H 3.273211 3.291104 2.694069 4.130802 4.726126 18 H 3.696991 3.501384 2.191852 2.834546 4.362989 19 H 3.444957 3.876659 3.309752 3.485098 4.261130 20 H 2.254353 3.309746 3.876670 4.261177 3.485073 21 H 1.118131 2.191852 3.501385 4.363013 2.834557 22 H 2.184272 1.121251 2.217792 3.167850 2.152363 23 H 3.296856 2.217793 1.121251 2.152363 3.167867 11 12 13 14 15 11 O 0.000000 12 O 2.219753 0.000000 13 O 2.219753 4.418709 0.000000 14 H 5.567859 5.348267 6.227115 0.000000 15 H 5.069423 4.838576 5.797162 1.806916 0.000000 16 H 5.567848 6.227089 5.348277 2.302207 2.928648 17 H 5.069432 5.797192 4.838559 2.928639 2.307355 18 H 4.059693 5.542017 3.072715 4.173897 4.193042 19 H 4.078108 5.136530 3.841888 4.112044 4.897048 20 H 4.078128 3.841820 5.136611 3.294286 4.232142 21 H 4.059719 3.072715 5.542051 2.517551 2.544324 22 H 3.123853 2.884419 4.332057 3.721033 2.450863 23 H 3.123867 4.332083 2.884406 4.391916 3.385511 16 17 18 19 20 16 H 0.000000 17 H 1.806916 0.000000 18 H 2.517557 2.544320 0.000000 19 H 3.294273 4.232137 2.469534 0.000000 20 H 4.112019 4.897048 4.331692 2.630748 0.000000 21 H 4.173886 4.193054 4.814204 4.331692 2.469534 22 H 4.391950 3.385575 4.215352 4.926853 4.249008 23 H 3.721024 2.450852 2.527270 4.249017 4.926855 21 22 23 21 H 0.000000 22 H 2.527263 0.000000 23 H 4.215336 2.364265 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074498 0.8813337 0.6591010 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1314921415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170375589 A.U. after 4 cycles NFock= 3 Conv=0.51D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003035 0.000000217 -0.000011850 2 6 0.000003034 -0.000000142 -0.000011977 3 6 -0.000007483 -0.000000217 0.000013009 4 6 -0.000038502 -0.000000036 0.000014853 5 6 -0.000038463 -0.000000148 0.000014924 6 6 -0.000007437 0.000000182 0.000013144 7 6 0.000000307 0.000000045 0.000024791 8 6 0.000000323 -0.000000032 0.000024772 9 6 0.000008971 -0.000000427 0.000001409 10 6 0.000008999 0.000000484 0.000001307 11 8 0.000017906 0.000000031 -0.000015512 12 8 0.000029539 -0.000000763 -0.000035495 13 8 0.000029475 0.000000807 -0.000035152 14 1 -0.000000666 0.000000029 -0.000002405 15 1 0.000001934 0.000000021 -0.000001137 16 1 -0.000000664 -0.000000029 -0.000002428 17 1 0.000001939 0.000000003 -0.000001148 18 1 -0.000000663 -0.000000010 0.000001164 19 1 -0.000005233 0.000000012 0.000001416 20 1 -0.000005227 -0.000000036 0.000001428 21 1 -0.000000656 0.000000007 0.000001185 22 1 -0.000000239 -0.000000364 0.000001854 23 1 -0.000000228 0.000000367 0.000001850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038502 RMS 0.000012304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001021944 Magnitude of analytic gradient = 0.0001022085 Magnitude of difference = 0.0000000652 Angle between gradients (degrees)= 0.0357 Pt 25 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.176072027 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449853 0.763131 -0.541958 2 6 0 -2.449846 -0.763217 -0.541868 3 6 0 -1.156834 -1.289674 0.100624 4 6 0 -1.049756 -0.671889 1.466246 5 6 0 -1.049771 0.672040 1.466176 6 6 0 -1.156856 1.289678 0.100490 7 6 0 0.003561 0.774288 -0.763507 8 6 0 0.003565 -0.774354 -0.763439 9 6 0 1.364451 -1.142573 -0.219272 10 6 0 1.364435 1.142561 -0.219344 11 8 0 2.121112 0.000008 0.057395 12 8 0 1.915937 2.209359 -0.005643 13 8 0 1.915974 -2.209350 -0.005520 14 1 0 -3.326419 1.151090 0.035889 15 1 0 -2.533170 1.153573 -1.587594 16 1 0 -3.326400 -1.151117 0.036035 17 1 0 -2.533173 -1.153782 -1.587457 18 1 0 -1.146956 -2.407097 0.139149 19 1 0 -0.985762 -1.315252 2.348331 20 1 0 -0.985793 1.315496 2.348195 21 1 0 -1.146999 2.407106 0.138896 22 1 0 -0.092011 1.182053 -1.803603 23 1 0 -0.092026 -1.182211 -1.803497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509745 1.536826 0.000000 4 C 2.837682 2.449717 1.502679 0.000000 5 C 2.449720 2.837677 2.392595 1.343929 0.000000 6 C 1.536826 2.509746 2.579352 2.392595 1.502679 7 C 2.463423 2.903834 2.520551 2.858795 2.468087 8 C 2.903821 2.463421 1.535801 2.468092 2.858803 9 C 4.276067 3.846666 2.545751 2.981762 3.458615 10 C 3.846666 4.276067 3.517803 3.458578 2.981738 11 O 4.672827 4.672824 3.522794 3.534220 3.534232 12 O 4.630263 5.308842 4.657944 4.389007 3.650346 13 O 5.308847 4.630265 3.209240 3.650402 4.389071 14 H 1.119279 2.183290 3.266285 3.248441 2.730996 15 H 1.119259 2.185079 3.273200 3.854707 3.428973 16 H 2.183290 1.119279 2.174945 2.730983 3.248421 17 H 2.185079 1.119259 2.182291 3.428972 3.854709 18 H 3.494538 2.205368 1.118131 2.186683 3.354330 19 H 3.849287 3.286569 2.254353 1.093657 2.175230 20 H 3.286573 3.849281 3.444958 2.175230 1.093657 21 H 2.205367 3.494539 3.696991 3.354330 2.186683 22 H 2.706781 3.306877 3.296872 3.878955 3.445123 23 H 3.306839 2.706765 2.184271 3.445126 3.878954 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 C 2.520551 1.548642 0.000000 9 C 3.517823 2.413000 1.511196 0.000000 10 C 2.545750 1.511196 2.412999 2.285133 0.000000 11 O 3.522809 2.399461 2.399461 1.398060 1.398060 12 O 3.209226 2.508180 3.624081 3.403707 1.219788 13 O 4.657974 3.624081 2.508179 1.219788 3.403707 14 H 2.174945 3.445255 3.928747 5.227835 4.697800 15 H 2.182290 2.694064 3.291073 4.726102 4.130805 16 H 3.266276 3.928752 3.445254 4.697801 5.227820 17 H 3.273211 3.291104 2.694069 4.130802 4.726126 18 H 3.696991 3.501384 2.191852 2.834546 4.362989 19 H 3.444957 3.876659 3.309752 3.485098 4.261130 20 H 2.254353 3.309746 3.876670 4.261177 3.485073 21 H 1.118131 2.191852 3.501385 4.363013 2.834557 22 H 2.184272 1.121251 2.217792 3.167850 2.152363 23 H 3.296857 2.217793 1.121251 2.152363 3.167867 11 12 13 14 15 11 O 0.000000 12 O 2.219753 0.000000 13 O 2.219753 4.418709 0.000000 14 H 5.567859 5.348267 6.227115 0.000000 15 H 5.069423 4.838576 5.797162 1.806916 0.000000 16 H 5.567848 6.227089 5.348277 2.302207 2.928648 17 H 5.069432 5.797192 4.838559 2.928639 2.307355 18 H 4.059694 5.542017 3.072715 4.173897 4.193042 19 H 4.078108 5.136530 3.841888 4.112044 4.897048 20 H 4.078128 3.841820 5.136610 3.294286 4.232142 21 H 4.059719 3.072715 5.542051 2.517551 2.544324 22 H 3.123853 2.884419 4.332057 3.721033 2.450863 23 H 3.123866 4.332083 2.884406 4.391917 3.385511 16 17 18 19 20 16 H 0.000000 17 H 1.806916 0.000000 18 H 2.517557 2.544320 0.000000 19 H 3.294273 4.232137 2.469534 0.000000 20 H 4.112019 4.897048 4.331692 2.630748 0.000000 21 H 4.173886 4.193054 4.814204 4.331692 2.469534 22 H 4.391950 3.385575 4.215352 4.926853 4.249008 23 H 3.721024 2.450852 2.527270 4.249016 4.926855 21 22 23 21 H 0.000000 22 H 2.527263 0.000000 23 H 4.215336 2.364264 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074499 0.8813337 0.6591010 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1314915891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170375572 A.U. after 2 cycles NFock= 1 Conv=0.86D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003034 0.000000217 -0.000011852 2 6 0.000003032 -0.000000141 -0.000011974 3 6 -0.000007474 -0.000000219 0.000013019 4 6 -0.000038507 -0.000000035 0.000014860 5 6 -0.000038463 -0.000000146 0.000014922 6 6 -0.000007434 0.000000181 0.000013145 7 6 0.000000316 0.000000042 0.000024776 8 6 0.000000332 -0.000000029 0.000024756 9 6 0.000008980 -0.000000419 0.000001383 10 6 0.000008994 0.000000452 0.000001305 11 8 0.000017795 0.000000033 -0.000015294 12 8 0.000029595 -0.000000739 -0.000035586 13 8 0.000029517 0.000000805 -0.000035248 14 1 -0.000000663 0.000000029 -0.000002405 15 1 0.000001933 0.000000019 -0.000001134 16 1 -0.000000667 -0.000000029 -0.000002426 17 1 0.000001939 0.000000000 -0.000001150 18 1 -0.000000663 -0.000000010 0.000001165 19 1 -0.000005237 0.000000013 0.000001418 20 1 -0.000005229 -0.000000034 0.000001428 21 1 -0.000000656 0.000000007 0.000001184 22 1 -0.000000241 -0.000000364 0.000001854 23 1 -0.000000233 0.000000367 0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038507 RMS 0.000012309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001022056 Magnitude of analytic gradient = 0.0001022448 Magnitude of difference = 0.0000002616 Angle between gradients (degrees)= 0.1450 Pt 25 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.176066326 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449854 0.763131 -0.541958 2 6 0 -2.449846 -0.763217 -0.541868 3 6 0 -1.156834 -1.289674 0.100624 4 6 0 -1.049756 -0.671889 1.466246 5 6 0 -1.049771 0.672040 1.466176 6 6 0 -1.156856 1.289678 0.100489 7 6 0 0.003561 0.774288 -0.763508 8 6 0 0.003565 -0.774354 -0.763439 9 6 0 1.364450 -1.142573 -0.219271 10 6 0 1.364434 1.142561 -0.219344 11 8 0 2.121110 0.000008 0.057400 12 8 0 1.915938 2.209359 -0.005645 13 8 0 1.915975 -2.209350 -0.005523 14 1 0 -3.326419 1.151090 0.035888 15 1 0 -2.533171 1.153572 -1.587594 16 1 0 -3.326400 -1.151117 0.036036 17 1 0 -2.533173 -1.153783 -1.587457 18 1 0 -1.146956 -2.407097 0.139149 19 1 0 -0.985762 -1.315252 2.348331 20 1 0 -0.985793 1.315496 2.348194 21 1 0 -1.146999 2.407106 0.138896 22 1 0 -0.092010 1.182053 -1.803603 23 1 0 -0.092026 -1.182211 -1.803497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509745 1.536826 0.000000 4 C 2.837682 2.449717 1.502679 0.000000 5 C 2.449720 2.837677 2.392595 1.343929 0.000000 6 C 1.536826 2.509746 2.579352 2.392595 1.502679 7 C 2.463423 2.903834 2.520551 2.858795 2.468087 8 C 2.903821 2.463421 1.535802 2.468092 2.858803 9 C 4.276067 3.846665 2.545751 2.981762 3.458615 10 C 3.846666 4.276067 3.517803 3.458577 2.981737 11 O 4.672826 4.672823 3.522792 3.534216 3.534228 12 O 4.630264 5.308843 4.657944 4.389008 3.650348 13 O 5.308848 4.630265 3.209241 3.650404 4.389072 14 H 1.119279 2.183290 3.266285 3.248442 2.730996 15 H 1.119259 2.185079 3.273200 3.854707 3.428973 16 H 2.183290 1.119279 2.174945 2.730983 3.248421 17 H 2.185079 1.119259 2.182291 3.428972 3.854709 18 H 3.494538 2.205368 1.118131 2.186683 3.354330 19 H 3.849287 3.286569 2.254353 1.093657 2.175230 20 H 3.286573 3.849281 3.444958 2.175230 1.093657 21 H 2.205367 3.494539 3.696991 3.354330 2.186683 22 H 2.706782 3.306878 3.296872 3.878955 3.445123 23 H 3.306840 2.706765 2.184271 3.445126 3.878954 6 7 8 9 10 6 C 0.000000 7 C 1.535801 0.000000 8 C 2.520551 1.548642 0.000000 9 C 3.517823 2.413000 1.511196 0.000000 10 C 2.545750 1.511196 2.412999 2.285133 0.000000 11 O 3.522807 2.399461 2.399461 1.398060 1.398060 12 O 3.209227 2.508180 3.624081 3.403707 1.219788 13 O 4.657975 3.624081 2.508179 1.219788 3.403707 14 H 2.174945 3.445255 3.928747 5.227835 4.697800 15 H 2.182290 2.694064 3.291072 4.726102 4.130806 16 H 3.266276 3.928752 3.445254 4.697800 5.227820 17 H 3.273211 3.291105 2.694070 4.130802 4.726126 18 H 3.696991 3.501384 2.191852 2.834546 4.362989 19 H 3.444957 3.876658 3.309752 3.485097 4.261129 20 H 2.254353 3.309746 3.876670 4.261177 3.485072 21 H 1.118131 2.191852 3.501385 4.363013 2.834557 22 H 2.184272 1.121251 2.217792 3.167850 2.152363 23 H 3.296857 2.217793 1.121251 2.152363 3.167867 11 12 13 14 15 11 O 0.000000 12 O 2.219753 0.000000 13 O 2.219753 4.418709 0.000000 14 H 5.567857 5.348268 6.227116 0.000000 15 H 5.069423 4.838576 5.797162 1.806916 0.000000 16 H 5.567846 6.227089 5.348278 2.302207 2.928648 17 H 5.069432 5.797192 4.838559 2.928639 2.307355 18 H 4.059692 5.542017 3.072715 4.173897 4.193042 19 H 4.078104 5.136531 3.841890 4.112045 4.897048 20 H 4.078124 3.841821 5.136612 3.294286 4.232142 21 H 4.059718 3.072716 5.542052 2.517550 2.544324 22 H 3.123854 2.884418 4.332057 3.721033 2.450864 23 H 3.123868 4.332082 2.884405 4.391917 3.385511 16 17 18 19 20 16 H 0.000000 17 H 1.806916 0.000000 18 H 2.517557 2.544320 0.000000 19 H 3.294273 4.232137 2.469534 0.000000 20 H 4.112019 4.897048 4.331692 2.630748 0.000000 21 H 4.173886 4.193054 4.814204 4.331692 2.469534 22 H 4.391950 3.385576 4.215353 4.926853 4.249008 23 H 3.721024 2.450853 2.527270 4.249016 4.926855 21 22 23 21 H 0.000000 22 H 2.527263 0.000000 23 H 4.215336 2.364265 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074498 0.8813338 0.6591010 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1314977262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Endo\IRC\IRC_Endo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170375714 A.U. after 5 cycles NFock= 4 Conv=0.44D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003035 0.000000218 -0.000011855 2 6 0.000003036 -0.000000139 -0.000011981 3 6 -0.000007488 -0.000000217 0.000013012 4 6 -0.000038516 -0.000000035 0.000014860 5 6 -0.000038471 -0.000000147 0.000014926 6 6 -0.000007441 0.000000183 0.000013146 7 6 0.000000301 0.000000048 0.000024801 8 6 0.000000322 -0.000000037 0.000024782 9 6 0.000008989 -0.000000475 0.000001397 10 6 0.000009010 0.000000508 0.000001296 11 8 0.000017981 0.000000032 -0.000015610 12 8 0.000029510 -0.000000779 -0.000035447 13 8 0.000029437 0.000000846 -0.000035102 14 1 -0.000000664 0.000000027 -0.000002407 15 1 0.000001935 0.000000021 -0.000001134 16 1 -0.000000669 -0.000000030 -0.000002429 17 1 0.000001941 0.000000002 -0.000001152 18 1 -0.000000665 -0.000000010 0.000001163 19 1 -0.000005234 0.000000012 0.000001417 20 1 -0.000005227 -0.000000036 0.000001428 21 1 -0.000000656 0.000000007 0.000001186 22 1 -0.000000240 -0.000000365 0.000001854 23 1 -0.000000226 0.000000368 0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038516 RMS 0.000012304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001022411 Magnitude of analytic gradient = 0.0001022035 Magnitude of difference = 0.0000002735 Angle between gradients (degrees)= 0.1518 Pt 25 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.176083330 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Fri Dec 11 14:49:44 2015. Job cpu time: 0 days 0 hours 3 minutes 25.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1